diff --git "a/finetuning_datasets/regression/pdbbind_full/pdbbind_full.csv" "b/finetuning_datasets/regression/pdbbind_full/pdbbind_full.csv"
new file mode 100644--- /dev/null
+++ "b/finetuning_datasets/regression/pdbbind_full/pdbbind_full.csv"
@@ -0,0 +1,9881 @@
+selfies,smiles,-logKd/Ki,standard_inchi_key,cid,Description,chembl_id,canonical_smiles,kg_compound_node_idx
+[C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(=O)NC(CCC(=O)[O-])C(=O)[O-],0.4,RFMMMVDNIPUKGG-UHFFFAOYSA-L,21880553.0,"cid is 21880553,compound_name is 2-Acetamidopentanedioate,cid_paras is 21880553,Molecular_Weight is 187.15,XLogP3 is -0.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 187.04807239,Monoisotopic_Mass is 187.04807239,Topological_Polar_Surface_Area is 109,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -2,Complexity is 214.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][NH2+1][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],C[NH2+]CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0.45,RTHCYVBBDHJXIQ-UHFFFAOYSA-O,15940193.0,"cid is 15940193,compound_name is Methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium,cid_paras is 15940193,Molecular_Weight is 310.33,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 310.14187372,Monoisotopic_Mass is 310.14187372,Topological_Polar_Surface_Area is 25.8,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 1,Complexity is 308,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C[NH2+]CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,
+[C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1],CC(=O)N1CCCC(C)C1,0.4899999999999999,XKFPNHDGLSYZRC-UHFFFAOYSA-N,,,,CC(=O)N1CCCC(C)C1,
+[N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],Nc1cccc(C(=O)[O-])c1,0.4899999999999999,XFDUHJPVQKIXHO-UHFFFAOYSA-M,3014145.0,This molecule is an aminobenzoate. It is a conjugate base of a 3-aminobenzoic acid.,,Nc1cccc(C(=O)[O-])c1,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,0.5999999999999999,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[NH3+1][C][Branch1][Ring1][C][F][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(CF)(Cc1c[nH]c2ccccc12)C(=O)[O-],0.75,BZEQVHKJCVLJMC-UHFFFAOYSA-N,,,,[NH3+]C(CF)(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)[O-],0.82,FFEARJCKVFRZRR-UHFFFAOYSA-N,876.0,"This molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It is functionally related to a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.",CHEMBL274119,,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],0.82,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[O][C][C][Branch1][C][O][C][O],OCC(O)CO,0.96,PEDCQBHIVMGVHV-UHFFFAOYSA-N,753.0,"This molecule appears as a colorless to brown colored liquid. Combustible but may require some effort to ignite., This molecule is a triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups. It has a role as an osmolyte, a solvent, a detergent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a geroprotector. It is an alditol and a triol., This molecule is an intermediate in carbohydrate and lipid metabolism., This molecule is a Non-Standardized Chemical Allergen. The physiologic effect of glycerin is by means of Increased Histamine Release, and Cell-mediated Immunity, and Increased IgG Production., This molecule is a trihydroxyalcohol with localized osmotic diuretic and laxative effects. This molecule elevates the blood plasma osmolality thereby extracting water from tissues into interstitial fluid and plasma. This agent also prevents water reabsorption in the proximal tubule in the kidney leading to an increase in water and sodium excretion and a reduction in blood volume. Administered rectally, glycerin exerts a hyperosmotic laxative effect by attracting water into the rectum, thereby relieving constipation. In addition, glycerin is used as a solvent, humectant and vehicle in various pharmaceutical preparations., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Ophiopogon, Mus musculus, and other organisms with data available., This molecule is an important component of triglycerides (i.e. fats and oils) and of phospholipids. glycerol is a three-carbon substance that forms the backbone of fatty acids in fats. When the body uses stored fat as a source of energy, glycerol and fatty acids are released into the bloodstream. The glycerol component can be converted to glucose by the liver and provides energy for cellular metabolism.",CHEMBL692,,
+[C][NH2+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],C[NH2+]CCCCC([NH3+])C(=O)[O-],1.0,PQNASZJZHFPQLE-UHFFFAOYSA-O,6991988.0,"This molecule is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of a N(6)-methyl-L-lysine.",,C[NH2+]CCCCC([NH3+])C(=O)[O-],
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1.0,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1.0,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][O],NC(=[NH2+])NCCCO,1.01,JDXXTKLHHZMVIO-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCO,
+[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,1.11,IEDVJHCEMCRBQM-UHFFFAOYSA-N,5578.0,"This molecule is an odorless white powder. Bitter taste. (NTP, 1992), This molecule is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine., This molecule is an antifolate antibacterial agent that inhibits bacterial dihydrofolate reductase (DHFR), a critical enzyme that catalyzes the formation of tetrahydrofolic acid (THF) - in doing so, it prevents the synthesis of bacterial DNA and ultimately continued bacterial survival. This molecule is often used in combination with [sulfamethoxazole] due to their complementary and synergistic mechanisms but may be used as a monotherapy in the treatment and/or prophylaxis of urinary tract infections. It is structurally and chemically related to [pyrimethamine], another antifolate antimicrobial used in the treatment of plasmodial infections., This molecule is a Dihydrofolate Reductase Inhibitor Antibacterial. The mechanism of action of trimethoprim is as a Dihydrofolate Reductase Inhibitor, and Cytochrome P450 2C8 Inhibitor, and Organic Cation Transporter 2 Inhibitor., This molecule is a synthetic derivative of trimethoxybenzyl-pyrimidine with antibacterial and antiprotozoal properties.  As a pyrimidine inhibitor of bacterial dihydrofolate reductase, trimethoprim binds tightly to the bacterial enzyme, blocking the production of tetrahydrofolic acid from dihydrofolic acid.  The antibacterial activity of this agent is potentiated by sulfonamides. (NCI04)",CHEMBL22,,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O-1],O=C([O-])CCC(=O)[O-],1.24,KDYFGRWQOYBRFD-UHFFFAOYSA-L,160419.0,"This molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate, a dicarboxylic acid dianion and a succinate. It is a conjugate base of a succinate(1-).",,O=C([O-])CCC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],1.24,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][N][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCC([NH3+])C(=O)[O-],1.26,XNBJHKABANTVCP-UHFFFAOYSA-O,,,,NC(=[NH2+])NCC([NH3+])C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][N][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCC([NH3+])C(=O)[O-],1.26,XNBJHKABANTVCP-UHFFFAOYSA-O,,,,NC(=[NH2+])NCC([NH3+])C(=O)[O-],
+[O][=C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][Branch1][C][O][=C][Ring1][#Branch2][O],O=C1OC(C(O)CO)C(O)=C1O,1.28,CIWBSHSKHKDKBQ-UHFFFAOYSA-N,54676860.0,This molecule is a natural product found in Pisum sativum and Hippophae with data available.,CHEMBL1161421,,222703.0
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][Branch1][Ring1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O].[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][Branch1][Ring1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,1.3,CPLHACKPLUMMLF-UHFFFAOYSA-N,23585794.0,"cid is 23585794,compound_name is CID 23585794,cid_paras is 23585794,Molecular_Weight is 684.6,Hydrogen_Bond_Donor_Count is 16,Hydrogen_Bond_Acceptor_Count is 22,Rotatable_Bond_Count is 10,Exact_Mass is 684.23242303,Monoisotopic_Mass is 684.23242303,Topological_Polar_Surface_Area is 379,""Unit"":""Ų"",Heavy_Atom_Count is 46,Formal_Charge is 0,Complexity is 395.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 18,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,
+[N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=O)CCC([NH3+])C(=O)[O-],1.3,ZDXPYRJPNDTMRX-UHFFFAOYSA-N,738.0,This molecule is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.,,NC(=O)CCC([NH3+])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][=Branch1][C][=O][O-1],O=C([O-])CC(=O)[O-],1.3,OFOBLEOULBTSOW-UHFFFAOYSA-L,9084.0,This molecule is a dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid. It has a role as a human metabolite and a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a malonate(1-).,,O=C([O-])CC(=O)[O-],
+[NH3+1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]CC(=O)N1CCCC1C(=O)[O-],1.31,KZNQNBZMBZJQJO-UHFFFAOYSA-N,6993386.0,This molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Pro. It is a tautomer of a Gly-Pro.,,[NH3+]CC(=O)N1CCCC1C(=O)[O-],
+[NH3+1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],[NH3+]CC(=O)NCC(=O)[O-],1.35,YMAWOPBAYDPSLA-UHFFFAOYSA-N,1548897.0,"This molecule is the zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group. It has a role as a human metabolite. It is a tautomer of a glycylglycine., This molecule is a natural product found in Blighia sapida, Trypanosoma brucei, and other organisms with data available.",CHEMBL292467,,
+[NH3+1][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],[NH3+]C(CO)(CO)CO,1.35,LENZDBCJOHFCAS-UHFFFAOYSA-O,3777159.0,This molecule is a triol. It has a role as a buffer. It is a conjugate acid of a member of tris.,,[NH3+]C(CO)(CO)CO,
+[C][C][=Branch1][C][=O][C][Branch1][C][N][=O],CC(=O)C(N)=O,1.36,FPOLWERNILTNDK-UHFFFAOYSA-N,79088.0,"CID is 79088,compound_name is Pyruvamide,cid_paras is 79088,Molecular_Weight is 87.08,XLogP3 is -1.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 87.032028402,Monoisotopic_Mass is 87.032028402,Topological_Polar_Surface_Area is 60.2,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 86.8,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)C(N)=O,
+[C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O],CC(O)CC(C)(C)O,1.4,SVTBMSDMJJWYQN-UHFFFAOYSA-N,7870.0,"This molecule is an oily colorless liquid with a mild sweet odor. Floats and mixes slowly with water. (USCG, 1999), These molecules is a glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane)., This molecule is a natural product found in Nicotiana tabacum with data available.",CHEMBL2104293,,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],1.4,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][=Branch1][C][=O][O-1],O=C([O-])CC(=O)[O-],1.4,OFOBLEOULBTSOW-UHFFFAOYSA-L,9084.0,This molecule is a dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid. It has a role as a human metabolite and a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a malonate(1-).,,O=C([O-])CC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)[O-],1.4,MUBZPKHOEPUJKR-UHFFFAOYSA-L,71081.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is an oxalate and a dicarboxylic acid dianion. It is a conjugate base of an oxalate(1-).,,O=C([O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][S][Ring1][Branch1],O=C([O-])c1cccs1,1.4,QERYCTSHXKAMIS-UHFFFAOYSA-M,5017639.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of thiophene-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thiophene-2-carboxylic acid.",,O=C([O-])c1cccs1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,1.43,SQVRNKJHWKZAKO-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)[O-],1.44,KDXKERNSBIXSRK-UHFFFAOYSA-O,5242389.0,"This molecule is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate base of a lysinium(2+). It is a conjugate acid of a lysine.",,[NH3+]CCCCC([NH3+])C(=O)[O-],
+[NH3+1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]CCCCc1ccccc1,1.44,AGNFWIZBEATIAK-UHFFFAOYSA-O,,,,[NH3+]CCCCc1ccccc1,
+[NH3+1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]CCCc1ccccc1,1.49,LYUQWQRTDLVQGA-UHFFFAOYSA-O,448752.0,"This molecule is a primary ammonium ion that is the conjugate acid of 3-phenylpropylamine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 3-phenylpropylamine.",,[NH3+]CCCc1ccccc1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][=C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring2][=Branch2][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][O][C][Ring2][Ring2][=Branch2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,1.49,GVXWGQLSDZJHFY-UHFFFAOYSA-M,145944484.0,This molecule is a glucosamine oligosaccharide and a monocarboxylic acid anion.,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][C][=Branch1][C][=O][O-1],O=C([O-])CCCC(=O)[O-],1.52,JFCQEDHGNNZCLN-UHFFFAOYSA-L,4418048.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a glutarate. It is a conjugate base of a glutarate(1-).,,O=C([O-])CCCC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])C(O)C(O)C(=O)[O-],1.54,FEWJPZIEWOKRBE-UHFFFAOYSA-L,3806114.0,"This molecule is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.",,O=C([O-])C(O)C(O)C(=O)[O-],
+[O][C][C][Branch1][C][F][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1(F)OCC(O)C(O)C1O,1.55,JZYFGOJLDZEICM-UHFFFAOYSA-N,,,,OCC1(F)OCC(O)C(O)C1O,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,1.59,HDTRYLNUVZCQOY-UHFFFAOYSA-N,1143.0,"This molecule is a natural product found in Selaginella tamariscina, Psilocybe argentipes, and other organisms with data available.",,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],CCOC(=O)C(=O)N1CCCCC1,1.6,ASBDXHCMVYVJQQ-UHFFFAOYSA-N,,,,CCOC(=O)C(=O)N1CCCCC1,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],1.6,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],O=S(=O)(O)CC[NH+]1CCOCC1,1.64,SXGZJKUKBWWHRA-UHFFFAOYSA-O,,,,O=S(=O)(O)CC[NH+]1CCOCC1,
+[C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][NH3+1][O][Ring2][Ring1][Ring2],COC1(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)C[NH3+])O1,1.66,LMLQOZLLZRAPEM-UHFFFAOYSA-N,,,,COC1(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)C[NH3+])O1,
+[C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC1OC(O)C(O)C(O)C1O,1.66,SHZGCJCMOBCMKK-UHFFFAOYSA-N,840.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL273741,,
+[O][C][C][O][C][Branch2][Ring1][Branch1][S][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(SC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1.68,VDQIIPZYLPYPNM-UHFFFAOYSA-N,,,,OCC1OC(SC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][=C][C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=O][N][C][Ring1][S][=O],C=C1CN(C2OC(CO)C(O)C2O)C(=O)NC1=O,1.68,WECWNOYHMIFXJM-UHFFFAOYSA-N,,,,C=C1CN(C2OC(CO)C(O)C2O)C(=O)NC1=O,
+[C][C][C][=Branch1][C][=O][O-1],CCC(=O)[O-],1.7,XBDQKXXYIPTUBI-UHFFFAOYSA-M,104745.0,This molecule is the conjugate base of propionic acid; a key precursor in lipid biosynthesis. It has a role as a human metabolite. It is a conjugate base of a propionic acid.,,CCC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C([O-])c1ccccc1O,1.7,YGSDEFSMJLZEOE-UHFFFAOYSA-M,54675850.0,This molecule is a monohydroxybenzoate that is the conjugate base of salicylic acid. It has a role as a plant metabolite. It is a conjugate base of a salicylic acid.,,O=C([O-])c1ccccc1O,
+[O][C][C][Branch1][C][O][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1(O)OCC(O)C(O)C1O,1.7,LKDRXBCSQODPBY-UHFFFAOYSA-N,3426.0,This molecule is a natural product found in Apium graveolens with data available.,CHEMBL23954,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],Cn1c(=O)c2c(ncn2C)n(C)c1=O,1.71,RYYVLZVUVIJVGH-UHFFFAOYSA-N,2519.0,"This molecule appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)",CHEMBL113,,
+[N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O],Nc1ccc(C(=O)[O-])cc1O,1.72,NFPYJDZQOKCYIE-UHFFFAOYSA-M,,,,Nc1ccc(C(=O)[O-])cc1O,
+[C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(OC1OC(CO)C(O)C(O)C1O)C([NH3+])C(=O)[O-],1.72,DHIKRLNYEAMDOC-UHFFFAOYSA-N,,,,CC(OC1OC(CO)C(O)C(O)C1O)C([NH3+])C(=O)[O-],
+[O][C][C][O][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch1][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][Ring2][Ring2][Branch2][C][Branch1][C][O][C][Ring2][Ring2][=Branch2][O][C][Branch1][C][O][C][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring2][Branch1][O][O],OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,1.72,HFHDHCJBZVLPGP-UHFFFAOYSA-N,,,,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,
+[O][C][C][N][C][=Branch1][Ring1][=N][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1NC(=NO)C(O)C(O)C1O,1.74,VBXHGXTYZGYTQG-UHFFFAOYSA-N,,,,OCC1NC(=NO)C(O)C(O)C1O,
+[C][=C][C][N][Branch1][N][C][C][C][C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Ring1][=C][=O],C=C1CN(C2CCC(CO)O2)C(=O)NC1=O,1.74,DMCPCQQGOOKAOX-UHFFFAOYSA-N,,,,C=C1CN(C2CCC(CO)O2)C(=O)NC1=O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring1][Branch1][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,1.77,ZWJUGLBUMFWRAR-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1.79,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[O][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][Ring2][Ring1][Ring2],OCC1CC(O)C(O)C(OC2C(CO)OC(O)C(O)C2O)O1,1.8,DSYGIMVFFQCOQZ-UHFFFAOYSA-N,145823657.0,"cid is 145823657,compound_name is 4-deoxy-D-xylHex(b1-4)Hex,cid_paras is 145823657,Molecular_Weight is 326.3,XLogP3 is -4.3,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 4,Exact_Mass is 326.12129689,Monoisotopic_Mass is 326.12129689,Topological_Polar_Surface_Area is 169,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 355.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 7,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,OCC1CC(O)C(O)C(OC2C(CO)OC(O)C(O)C2O)O1,
+[NH3+1][C][C][C][=C][NH1][C][=N][Ring1][Branch1],[NH3+]CCc1c[nH]cn1,1.8,NTYJJOPFIAHURM-UHFFFAOYSA-O,25201573.0,This molecule is an ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a histamine.,,[NH3+]CCc1c[nH]cn1,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][Branch1][Ring1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,1.82,CZMRCDWAGMRECN-UHFFFAOYSA-N,1115.0,"This molecule is a natural product found in Pteris, Angelica sinensis, and other organisms with data available.",,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,1.82,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])C(O)C(O)C(=O)[O-],1.82,FEWJPZIEWOKRBE-UHFFFAOYSA-L,3806114.0,"This molecule is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.",,O=C([O-])C(O)C(O)C(=O)[O-],
+[NH3+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][Ring1][Branch2],[NH3+]C1(C(=O)[O-])CCCC1,1.82,NILQLFBWTXNUOE-UHFFFAOYSA-N,6918961.0,This molecule is a natural product found in Streptomyces hydrogenans with data available.,CHEMBL295830,,
+[NH3+1][C][C][N][C][=N][N][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][O][Ring2][Ring1][=Branch1],[NH3+]CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,1.82,FPDWDLAITHFTTP-UHFFFAOYSA-O,,,,[NH3+]CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1,
+[NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1],[NH3+]Cc1ccccc1-n1cccn1,1.82,SJMJUZRSTJBVPG-UHFFFAOYSA-O,,,,[NH3+]Cc1ccccc1-n1cccn1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(O)OC(CO)C(O)C1O,1.84,OVRNDRQMDRJTHS-UHFFFAOYSA-N,899.0,This molecule is a N-acyl-hexosamine.,CHEMBL83479,,
+[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][Ring2][Ring1][C],O=C(NCc1ccccc1)c1cccc(OC2OC(CO)C(O)C(O)C2O)c1,1.85,FSMWGHKWKYCPKE-UHFFFAOYSA-N,,,,O=C(NCc1ccccc1)c1cccc(OC2OC(CO)C(O)C(O)C2O)c1,
+[NH3+1][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],[NH3+]Cc1ccc(CO)cc1,1.85,WMOUKOAUAFESMR-UHFFFAOYSA-O,6998942.0,"cid is 6998942,compound_name is [4-(Hydroxymethyl)phenyl]methylazanium,cid_paras is 6998942,Molecular_Weight is 138.19,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 138.091889006,Monoisotopic_Mass is 138.091889006,Topological_Polar_Surface_Area is 47.9,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 1,Complexity is 87.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]Cc1ccc(CO)cc1,
+[NH3+1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]C1CC1c1ccccc1,1.88,AELCINSCMGFISI-UHFFFAOYSA-O,,,,[NH3+]C1CC1c1ccccc1,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][Ring1][=Branch1],O=C([O-])CCC1CCCCC1,1.88,HJZLEGIHUQOJBA-UHFFFAOYSA-M,,,,O=C([O-])CCC1CCCCC1,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccccc1)C(=O)[O-],1.9,COLNVLDHVKWLRT-UHFFFAOYSA-N,994.0,This molecule is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.,CHEMBL25080,,
+[C][C][=C][C][Branch1][C][N][=C][Branch1][C][N][C][=C][Ring1][Branch2][Cl],Cc1cc(N)c(N)cc1Cl,1.9,HOFKXNBVTNUDSH-UHFFFAOYSA-N,,,CHEMBL3237625,,417652.0
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)[O-],1.91,ROHFNLRQFUQHCH-UHFFFAOYSA-N,5255803.0,"This molecule is a natural product found in Populus tremula, Synechocystis, and other organisms with data available.",CHEMBL46575,,
+[N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C],Nc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,1.92,MIAKOEWBCMPCQR-UHFFFAOYSA-N,,,,Nc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O,1.92,KFEUJDWYNGMDBV-UHFFFAOYSA-N,,,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][=C][O][C][O][C][Branch2][Ring2][#Branch2][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=C][O][C][Ring2][Ring2][=Branch2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(COC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C(O)C(O)C2O)C1O,1.92,RPSBVJXBTXEJJG-UHFFFAOYSA-M,46878537.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue. It is a monocarboxylic acid anion, an anionic ganglioside and a N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactoside(1-). It is a conjugate base of an alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine.",,CC(=O)NC1C(O)OC(CO)C(OC2OC(COC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C(O)C(O)C2O)C1O,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C([O-])C(O)C(O)c1ccc(F)cc1,1.94,DWYLYIVEFVSGCP-UHFFFAOYSA-M,,,,O=C([O-])C(O)C(O)c1ccc(F)cc1,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][NH2+1][C][Ring1][#Branch1],c1ccc2c(c1)CC[NH2+]C2,1.95,UWYZHKAOTLEWKK-UHFFFAOYSA-O,,,,c1ccc2c(c1)CC[NH2+]C2,
+[NH3+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]CCc1ccccc1,1.96,BHHGXPLMPWCGHP-UHFFFAOYSA-O,448751.0,This molecule is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 2-phenylethylamine.,,[NH3+]CCc1ccccc1,
+[O][=C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],O=C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,1.98,FSICMNGKCHFHGP-UHFFFAOYSA-N,,,,O=C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],NC(=[NH2+])Nc1ccc(C=O)cc1,2.0,QWYMMOZEFSKGTM-UHFFFAOYSA-O,,,,NC(=[NH2+])Nc1ccc(C=O)cc1,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O],CC(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)CO,2.0,CRHJDPGLFDNPOA-UHFFFAOYSA-M,,,,CC(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)CO,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,2.0,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CS(=O)(=O)Nc1ccc(C(=O)[O-])cc1,2.0,SROHFTOYGFCJAF-UHFFFAOYSA-M,4744082.0,"cid is 4744082,compound_name is 4-(Methanesulfonamido)benzoate,cid_paras is 4744082,Molecular_Weight is 214.22,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 214.01740391,Monoisotopic_Mass is 214.01740391,Topological_Polar_Surface_Area is 94.7,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is -1,Complexity is 292,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CS(=O)(=O)Nc1ccc(C(=O)[O-])cc1,
+[C][NH1+1][Branch1][C][C][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],C[NH+](C)CCCCC([NH3+])C(=O)[O-],2.0,XXEWFEBMSGLYBY-UHFFFAOYSA-O,7022316.0,"This molecule is major microspecies at pH 7.3. It is a conjugate acid of a N(6),N(6)-dimethyl-L-lysine.",,C[NH+](C)CCCCC([NH3+])C(=O)[O-],
+[C][C][C][=C][Branch1][C][C][NH1][N][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][Ring1][O][=O],CCc1c(C)[nH]n(-c2nnn[nH]2)c1=O,2.0,WAVWUEFMWJZZFB-UHFFFAOYSA-N,,,CHEMBL1213368,,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],O=C([O-])Cc1cccc(O)c1,2.0,FVMDYYGIDFPZAX-UHFFFAOYSA-M,6950813.0,This molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyphenylacetic acid; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-hydroxyphenylacetic acid.,,O=C([O-])Cc1cccc(O)c1,
+[C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][Branch1][C][C][=O],CNC(=O)C1CC(O)CN1C(C)=O,2.0,XAZYBLFYZNUKHD-UHFFFAOYSA-N,,,,CNC(=O)C1CC(O)CN1C(C)=O,
+[N][C][=C][S][C][=N][C][=C][N][=C][Ring1][=Branch2][Ring1][=Branch1],Nc1csc2nccnc12,2.0,ZRVKSPNBHZCQKY-UHFFFAOYSA-N,12299130.0,"cid is 12299130,compound_name is Thieno[2,3-b]pyrazin-7-amine,cid_paras is 12299130,Molecular_Weight is 151.19,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 151.02041835,Monoisotopic_Mass is 151.02041835,Topological_Polar_Surface_Area is 80,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 0,Complexity is 130,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1csc2nccnc12,
+[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(=O)[O-],2.0,NDCUMIWQWHIBAL-UHFFFAOYSA-M,,,,Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(=O)[O-],
+[C][C][C][=N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],CC1C=NC(=O)NC1=O,2.0,UUHVJQQFVHPOGR-UHFFFAOYSA-N,15218620.0,"cid is 15218620,compound_name is 5-Methylpyrimidine-2,4(3H,5H)-dione,cid_paras is 15218620,Molecular_Weight is 126.11,XLogP3 is -0.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 126.042927438,Monoisotopic_Mass is 126.042927438,Topological_Polar_Surface_Area is 58.5,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 185,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1C=NC(=O)NC1=O,
+[C][C][=C][N][Branch1][#C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O],Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,2.0,IQFYYKKMVGJFEH-UHFFFAOYSA-N,1134.0,This molecule is a pyrimidine 2'-deoxyribonucleoside.,CHEMBL6497,,274.0
+[C][S][C][C][C][Branch2][#Branch2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],2.04,XHWDVRRNQHMAPE-UHFFFAOYSA-P,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][=Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][Ring1][S][C][C][Branch1][C][O][C][Ring1][O][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O],COC1OC(CO)C(SC2OC(CO)C(SC)C(O)C2O)C(O)C1O,2.05,CPDFJMPWQUUYDT-UHFFFAOYSA-N,,,,COC1OC(CO)C(SC2OC(CO)C(SC)C(O)C2O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][S],O=C([O-])c1ccccc1S,2.05,NBOMNTLFRHMDEZ-UHFFFAOYSA-M,135532928.0,This molecule is conjugate base of thiosalicylic acid. It is a conjugate base of a thiosalicylic acid.,,O=C([O-])c1ccccc1S,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)[O-],2.06,FFEARJCKVFRZRR-UHFFFAOYSA-N,876.0,"This molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It is functionally related to a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.",CHEMBL274119,,
+[C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],COC1OC(C)C(O)C(O)C1O,2.06,OHWCAVRRXKJCRB-UHFFFAOYSA-N,242517.0,This molecule is a natural product found in Rhododendron japonicum with data available.,,COC1OC(C)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO,2.06,BJCLOXWGWKEQQW-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO,
+[C][N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring1][=C][N],Cn1nc(-c2ccc3c(c2)OCO3)cc1N,2.07,AHTNDUQVQKCVGH-UHFFFAOYSA-N,,,,Cn1nc(-c2ccc3c(c2)OCO3)cc1N,
+[C][C][C][C][C][S][C][=N][N][=C][NH1][Ring1][Branch1],CCCCCSc1nnc[nH]1,2.07,YDSWCAZMHZEBFW-UHFFFAOYSA-N,,,,CCCCCSc1nnc[nH]1,
+[C][C][=C][C][Branch1][Ring1][C][NH3+1][=N][N][Ring1][#Branch1][C],Cc1cc(C[NH3+])nn1C,2.08,JGYXJOBBROGMLL-UHFFFAOYSA-O,4740778.0,"cid is 4740778,compound_name is (1,5-Dimethylpyrazol-3-yl)methylazanium,cid_paras is 4740778,Molecular_Weight is 126.18,XLogP3 is -0.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 126.103122396,Monoisotopic_Mass is 126.103122396,Topological_Polar_Surface_Area is 45.5,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 1,Complexity is 94.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cc(C[NH3+])nn1C,
+[C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring2][N][O][C][C][Branch1][C][NH3+1][C][C][Branch1][C][NH3+1][C][Branch2][Ring1][Branch2][O][C][O][C][Branch1][=Branch1][C][Branch1][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][NH3+1][C][Ring2][Ring1][Branch1][O][O][C][C][Ring2][Ring1][=C][Branch1][C][C][O],C[NH2+]C1C(O)C(OC2C([NH3+])CC([NH3+])C(OC3OC(C(C)O)C(O)C(O)C3[NH3+])C2O)OCC1(C)O,2.1,BRZYSWJRSDMWLG-UHFFFAOYSA-R,91819968.0,This molecule is major microspecies at pH 7.3. It is functionally related to a gentamicin X2 cation (4+). It is a conjugate acid of a geneticin.,,C[NH2+]C1C(O)C(OC2C([NH3+])CC([NH3+])C(OC3OC(C(C)O)C(O)C(O)C3[NH3+])C2O)OCC1(C)O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,2.1,SQVRNKJHWKZAKO-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][C][N][C][=Branch1][C][=O][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCCNC(=O)OC1OC(CO)C(O)C(O)C1NC(C)=O,2.1,WEAGJSCGQDTQRE-UHFFFAOYSA-N,24779679.0,"cid is 24779679,compound_name is 2-(Acetylamino)-2-Deoxy-1-O-(Propylcarbamoyl)-Alpha-D-Glucopyranose,cid_paras is 24779679,Molecular_Weight is 306.31,XLogP3 is -1.3,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 306.14270105,Monoisotopic_Mass is 306.14270105,Topological_Polar_Surface_Area is 137,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 366.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCNC(=O)OC1OC(CO)C(O)C(O)C1NC(C)=O,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O][C][=C][Ring1][=Branch2],CCOP(=S)(OCC)Oc1ccc([S+](C)O)cc1,2.11,AUMYEGVORUIRHS-UHFFFAOYSA-N,,,,CCOP(=S)(OCC)Oc1ccc([S+](C)O)cc1,
+[O][C][C][O][C][C][Branch1][C][F][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1OCC(F)C(O)C1O,2.12,JEWFVWVAXVTBRL-UHFFFAOYSA-N,,,,OCC1OCC(F)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(=O)Nc1ccsc1C(=O)[O-],2.12,LLKLTQJOEPWBOE-UHFFFAOYSA-M,,,,CC(=O)Nc1ccsc1C(=O)[O-],
+[O][C][C][O][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch2][O][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch2][=Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch1][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][Ring2][Branch1][=Branch1][C][Branch1][C][O][C][Ring2][Branch1][#Branch1][O][C][Branch1][C][O][C][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring2][Branch1][O][O][C][Branch1][C][O][C][Ring2][=Branch1][=Branch1][O][C][Branch1][C][O][C][Ring2][=Branch1][P][O],OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,2.13,GDSRMADSINPKSL-UHFFFAOYSA-N,86575.0,"This molecule is a stabiliser, emulsifier, carrier and formulation aid. Generally recognised as safe (GRAS) in the USA. This molecule belongs to the family of Hexoses. These are monosaccharides in which the sugar unit is a hexose.",,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO,2.15,GKHDMBQTTHCDCR-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[NH3+1][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],[NH3+]C1CCC(O)CC1,2.15,IMLXLGZJLAOKJN-UHFFFAOYSA-O,,,,[NH3+]C1CCC(O)CC1,
+[O][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2],OCc1cc(-c2cccs2)on1,2.15,HUAGDHXVPCSWLD-UHFFFAOYSA-N,2776547.0,This molecule is a member of isoxazoles.,CHEMBL1230155,,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCCCc1ccccc1,2.16,BYHDDXPKOZIZRV-UHFFFAOYSA-M,6992604.0,"cid is 6992604,compound_name is 5-Phenylpentanoate,cid_paras is 6992604,Molecular_Weight is 177.22,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 177.091554653,Monoisotopic_Mass is 177.091554653,Topological_Polar_Surface_Area is 40.1,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -1,Complexity is 143,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CCCCc1ccccc1,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][Branch2][=O][C][=C][Ring1][#C],CC(=O)c1ccc(N2CC(C(=O)[O-])CC2=O)cc1,2.17,SQGYWRZISBCKMW-UHFFFAOYSA-M,,,,CC(=O)c1ccc(N2CC(C(=O)[O-])CC2=O)cc1,
+[O][=C][Branch2][Ring2][C][N][C][C][=C][N][Branch2][Ring1][Ring1][C][C][C][Branch1][C][F][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][#Branch2][C][=Branch1][C][=O][N][=Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccn(C2CC(F)C(O)C(CO)O2)c(=O)n1)c1ccccc1,2.18,JDMVJAAWOFCRPK-UHFFFAOYSA-N,,,,O=C(Nc1ccn(C2CC(F)C(O)C(CO)O2)c(=O)n1)c1ccccc1,
+[O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],O=C([O-])CCc1ccc2c(c1)OCO2,2.19,UIYJGLLTSVRSBM-UHFFFAOYSA-M,6919346.0,"cid is 6919346,compound_name is 3-(1,3-Benzodioxol-5-yl)propanoate,cid_paras is 6919346,Molecular_Weight is 193.18,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 193.05008376,Monoisotopic_Mass is 193.05008376,Topological_Polar_Surface_Area is 58.6,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is -1,Complexity is 211,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CCc1ccc2c(c1)OCO2,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1],O=C([O-])c1cccc2ccoc12,2.19,QMHILIQFOBNARN-UHFFFAOYSA-M,,,,O=C([O-])c1cccc2ccoc12,
+[O][C][C][Branch1][C][F][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1(F)OCC(O)C(O)C1O,2.19,JZYFGOJLDZEICM-UHFFFAOYSA-N,,,,OCC1(F)OCC(O)C(O)C1O,
+[N][C][=C][C][C][NH2+1][C][C][C][NH3+1],NC=CCC[NH2+]CCC[NH3+],2.19,UYDGXDWCWDNNAZ-UHFFFAOYSA-P,,,,NC=CCC[NH2+]CCC[NH3+],
+[C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N],Cc1cccc(N)c1N,2.19,AXNUJYHFQHQZBE-UHFFFAOYSA-N,17593.0,"CID is 17593,compound_name is 2,3-Diaminotoluene,cid_paras is 17593,Molecular_Weight is 122.17,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 122.084398327,Monoisotopic_Mass is 122.084398327,Topological_Polar_Surface_Area is 52,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 92.9,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is OtherSolid,Color/Form is Crystals,Boiling_Point is 255°C,Melting_Point is 63.5°C,Solubility is Verysolubleinacetone,benzene,ethanol"",""Markup"":[{""Start"":16,""Length"":7,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/acetone"",""Type"":""PubChemInternalLink"",""Extra"":""CID-180""",CHEMBL3183504,,406428.0
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][=O],NC(=[NH2+])NCCCC1NC(=O)C2CCCN2C1=O,2.2,ZRJHYOXNWCMGMW-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC1NC(=O)C2CCCN2C1=O,
+[O][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],OCc1cccc(OCc2ccccc2)c1,2.2,AFKLSWIRJUJWKY-UHFFFAOYSA-N,,,,OCc1cccc(OCc2ccccc2)c1,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC1OC(=O)C(O)C(O)C1O,2.21,ZVAHHEYPLKVJSO-UHFFFAOYSA-N,,,,CC1OC(=O)C(O)C(O)C1O,
+[O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O],OCCOCCOCCOCCOCCOCCOCCOCCOCCO,2.22,YZUUTMGDONTGTN-UHFFFAOYSA-N,4867.0,This molecule is a poly(ethylene glycol).,,OCCOCCOCCOCCOCCOCCOCCOCCOCCO,
+[C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC1OC(O)C(O)C(O)C1O,2.22,SHZGCJCMOBCMKK-UHFFFAOYSA-N,840.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL273741,,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],2.22,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O],O=C([O-])Cc1cc(O)ccc1O,2.23,IGMNYECMUMZDDF-UHFFFAOYSA-M,5460389.0,"This molecule is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is functionally related to an acetate. It is a conjugate base of a homogentisic acid.",,O=C([O-])Cc1cc(O)ccc1O,
+[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(CO)C(=O)N1CCCC1C(=O)[O-],2.23,WBAXJMCUFIXCNI-UHFFFAOYSA-N,7408094.0,This molecule is a natural product found in Brassica napus with data available.,,[NH3+]C(CO)C(=O)N1CCCC1C(=O)[O-],
+[C][N][N][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1],Cn1nc(N)cc1-c1cc(Br)c2c(c1)OCO2,2.23,OZBMCGHXSVNTHG-UHFFFAOYSA-N,,,,Cn1nc(N)cc1-c1cc(Br)c2c(c1)OCO2,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,2.24,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][C][=C][C][=C][S][Ring1][Branch1],O=C([O-])CCCc1cccs1,2.24,VYTXLSQVYGNWLV-UHFFFAOYSA-M,6951343.0,"cid is 6951343,compound_name is 4-Thiophen-2-ylbutanoate,cid_paras is 6951343,Molecular_Weight is 169.22,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 169.03232570,Monoisotopic_Mass is 169.03232570,Topological_Polar_Surface_Area is 68.4,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is -1,Complexity is 131,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CCCc1cccs1,
+[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OC1C(O)C(O)C(O)C(O)C1O,2.24,CDAISMWEOUEBRE-UHFFFAOYSA-N,892.0,"This molecule is an inositol having myo- configuration. It has a role as a member of compatible osmolytes, a nutrient, an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.",,OC1C(O)C(O)C(O)C(O)C1O,
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,2.25,XUFXOAAUWZOOIT-UHFFFAOYSA-O,86583399.0,This molecule is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],Oc1ccc2c(c1)OCO2,2.26,LUSZGTFNYDARNI-UHFFFAOYSA-N,68289.0,This molecule is a member of benzodioxoles.,CHEMBL1517998,,
+[O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N],O=C(c1ccc(C(F)(F)F)cc1)N1CC2CC(C1)c1cccc(=O)n1C2,2.26,FENJYCPCZAMGTO-UHFFFAOYSA-N,,,,O=C(c1ccc(C(F)(F)F)cc1)N1CC2CC(C1)c1cccc(=O)n1C2,
+[C][C][NH1][C][=N][C][=Ring1][Branch1][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],Cc1[nH]cnc1C[NH+]1CCc2ccccc2C1,2.26,YMDNLKUYUOOVMM-UHFFFAOYSA-O,,,,Cc1[nH]cnc1C[NH+]1CCc2ccccc2C1,
+[C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2],COC1(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1,2.27,NJRVVFURCKKXOD-UHFFFAOYSA-M,,,,COC1(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1,
+[NH3+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]CCc1ccccc1,2.27,BHHGXPLMPWCGHP-UHFFFAOYSA-O,448751.0,This molecule is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 2-phenylethylamine.,,[NH3+]CCc1ccccc1,
+[O][=C][Branch1][C][O-1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C([O-])c1c[nH]c2ccccc12,2.27,KMAKOBLIOCQGJP-UHFFFAOYSA-M,6932058.0,This molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxyl group of indole-3-carboxylic acid. It is a conjugate base of an indole-3-carboxylic acid.,,O=C([O-])c1c[nH]c2ccccc12,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][O],O=C([O-])C(=O)CO,2.27,HHDDCCUIIUWNGJ-UHFFFAOYSA-M,4186339.0,This molecule is a hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of 3-hydroxypyruvic acid. It has a role as a human metabolite. It is functionally related to a pyruvate. It is a conjugate base of a 3-hydroxypyruvic acid.,,O=C([O-])C(=O)CO,
+[O][=C][N][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][Ring1][C][O][N][Ring1][O][C][Ring1][=C][=O],O=C1NC2C(O)C(O)C(O)C(CO)N2C1=O,2.28,OIURYJWYVIAOCW-UHFFFAOYSA-N,,,,O=C1NC2C(O)C(O)C(O)C(CO)N2C1=O,
+[C][O][C][=C][C][=C][Branch1][P][C][Branch1][C][NH3+1][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C],COc1ccc(C([NH3+])C(F)(F)C(=O)[O-])cc1,2.28,LSCGPDBHPYAPAB-UHFFFAOYSA-N,,,,COc1ccc(C([NH3+])C(F)(F)C(=O)[O-])cc1,
+[O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(c1ccncc1)c1ccc(F)cc1,2.28,WTRWBYGUMQEFFI-UHFFFAOYSA-N,7023019.0,"cid is 7023019,compound_name is (4-Fluorophenyl)(pyridin-4-yl)methanone,cid_paras is 7023019,Molecular_Weight is 201.20,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 201.058992041,Monoisotopic_Mass is 201.058992041,Topological_Polar_Surface_Area is 30,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 218,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL563196,,
+[N][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O],Nc1ccc(CCC(=O)[O-])cc1,2.29,WXOHKMNWMKZMND-UHFFFAOYSA-M,6943641.0,"cid is 6943641,compound_name is 3-(4-Aminophenyl)propanoate,cid_paras is 6943641,Molecular_Weight is 164.18,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 164.071153562,Monoisotopic_Mass is 164.071153562,Topological_Polar_Surface_Area is 66.2,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 145,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1ccc(CCC(=O)[O-])cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],O=C([O-])c1ccc2c(c1)OCO2,2.29,VDVJGIYXDVPQLP-UHFFFAOYSA-M,4712775.0,This molecule is a monocarboxylic acid anion that is the conjugate base of piperonylic acid resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a piperonylic acid.,,O=C([O-])c1ccc2c(c1)OCO2,
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N],O=C(c1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2,2.29,AXGNYHMYSWJJSC-UHFFFAOYSA-N,,,,O=C(c1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2,
+[C][=C][C][=C][Branch2][Ring1][=C][As+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],c1ccc([As+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,2.3,PJMJFVQKDBRMIP-UHFFFAOYSA-N,68178.0,This molecule is an arsonium ion consisting of four phenyl groups attached to a central arsonium. It derives from a hydride of an arsonium.,,c1ccc([As+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][NH3+1],CC(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)C[NH3+],2.3,FJGXEWVOOHZQDN-UHFFFAOYSA-N,,,CHEMBL109939,,
+[F][C][=N][C][Branch1][C][Cl][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][#Branch2],Fc1nc(Cl)c2nc[nH]c2n1,2.3,UNRIYCIDCQDGQE-UHFFFAOYSA-N,,,,Fc1nc(Cl)c2nc[nH]c2n1,
+[Cl][C][=N][C][Branch1][C][Br][=N][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1],Clc1nc(Br)nc2[nH]cnc12,2.3,VLGHYTLGJNPTEN-UHFFFAOYSA-N,,,,Clc1nc(Br)nc2[nH]cnc12,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO,2.3,GKHDMBQTTHCDCR-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[O][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][#Branch2][Ring1][Branch1],O=C1NCC(=O)N2CCCC12,2.3,OWOHLURDBZHNGG-UHFFFAOYSA-N,193540.0,This molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.,CHEMBL4564062,,
+[O][=C][Branch1][C][O-1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCCc1ccccc1,2.3,OBKXEAXTFZPCHS-UHFFFAOYSA-M,22053264.0,This molecule is a carboxylic acid anion obtained by the removal of proton from the carboxy group of 4-phenylbutyric acid. It is a conjugate base of a 4-phenylbutyric acid.,,O=C([O-])CCCc1ccccc1,
+[C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(=O)Nc1sccc1C(=O)[O-],2.3,RCEBHKDQZCVBTC-UHFFFAOYSA-M,,,,CC(=O)Nc1sccc1C(=O)[O-],
+[N][C][=N][N][=C][Branch1][C][N][NH1][Ring1][=Branch1],Nc1nnc(N)[nH]1,2.3,PKWIYNIDEDLDCJ-UHFFFAOYSA-N,15078.0,"This molecule appears as colorless crystals. (NTP, 1992), This molecule is an aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups. It has a role as an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor and a DNA synthesis inhibitor. It is a member of triazoles and an aromatic amine., This molecule is a cytostatic triazole derivative antimetabolite. This molecule scavenges tyrosine free radicals, thereby inhibiting mammalian ribonucleotide reductase activity and DNA synthesis. (NCI04)",CHEMBL56973,,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],2.3,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],Nc1nc2ccccc2s1,2.3,UHGULLIUJBCTEF-UHFFFAOYSA-N,8706.0,"This molecule is an odorless gray to white powder. (NTP, 1992)",CHEMBL329785,,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C([O-])Cc1ccc(O)cc1,2.3,XQXPVVBIMDBYFF-UHFFFAOYSA-M,4693933.0,"This molecule is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid. It has a role as a human metabolite, a fungal metabolite and a plant metabolite. It is functionally related to an acetate. It is a conjugate base of a 4-hydroxyphenylacetic acid.",,O=C([O-])Cc1ccc(O)cc1,
+[N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1],Nc1cccc2cn[nH]c12,2.3,OTFFCAGPSWJBDK-UHFFFAOYSA-N,,,CHEMBL463676,,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O],O=C([O-])c1cc(O)ccc1O,2.3,WXTMDXOMEHJXQO-UHFFFAOYSA-M,54675839.0,"This molecule is a dihydroxybenzoate that is the conjugate base of 2,5-dihydroxybenzoic acid; major species at pH 7.3. It has a role as a human metabolite and a fungal metabolite. It is a conjugate base of a 2,5-dihydroxybenzoic acid.",,O=C([O-])c1cc(O)ccc1O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],NS(=O)(=O)c1ccccc1,2.3,KHBQMWCZKVMBLN-UHFFFAOYSA-N,7370.0,This molecule is a sulfonamide.,CHEMBL27601,,11915.0
+[C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC1OC(O)C(O)C(O)C1O,2.3,SHZGCJCMOBCMKK-UHFFFAOYSA-N,840.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL273741,,
+[N][#C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F],N#Cc1ccc(O)cc1F,2.3,REIVHYDACHXPNH-UHFFFAOYSA-N,,,,N#Cc1ccc(O)cc1F,
+[NH3+1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O-1],[NH3+]C(c1ccc(O)cc1)C(F)(F)C(=O)[O-],2.32,GYPNQHABJBHUCN-UHFFFAOYSA-N,,,,[NH3+]C(c1ccc(O)cc1)C(F)(F)C(=O)[O-],
+[O][C][C][C][C][C][Branch1][C][O][Branch1][Ring2][NH2+1][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][#Branch2][O],OC1C2CCC(O)([NH2+]2)C(O)C1O,2.34,FXFBVZOJVHCEDO-UHFFFAOYSA-O,,,,OC1C2CCC(O)([NH2+]2)C(O)C1O,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,2.35,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][C][Ring1][=Branch1][C][=N][NH1][C][Branch1][C][S][=N][Ring1][=Branch1],O=C([O-])C1CCCCC1c1n[nH]c(S)n1,2.35,DYLXWYPNDHPRPQ-UHFFFAOYSA-M,,,,O=C([O-])C1CCCCC1c1n[nH]c(S)n1,
+[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CCC(=O)NC(Cc1ccccc1)C(=O)[O-],2.35,SNFOUMUDOQSPKF-UHFFFAOYSA-M,,,,CC(C)CCC(=O)NC(Cc1ccccc1)C(=O)[O-],
+[O][=C][C][=C][Branch1][=Branch2][N][C][=N][N][=N][NH1][Ring1][Branch1][C][C][C][Ring1][N],O=C1C=C(Nc2nnn[nH]2)CCC1,2.36,REZXFQGPXQJVJG-UHFFFAOYSA-N,,,CHEMBL1213369,,
+[O][C][C][O][C][Branch2][Ring1][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,2.37,SYKYBMOFPMXDRQ-UHFFFAOYSA-N,,,,OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1],Clc1ccccc1-c1nnn[nH]1,2.38,PSUIIKIEUATWCZ-UHFFFAOYSA-N,,,CHEMBL486329,,188622.0
+[C][C][=Branch1][C][=O][N][C][Branch1][#C][C][Branch1][C][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC(C(O)CC(O)C(=O)[O-])C(O)C(O)C(O)CO,2.39,REORMAHRVILHOU-UHFFFAOYSA-M,,,,CC(=O)NC(C(O)CC(O)C(=O)[O-])C(O)C(O)C(O)CO,
+[C][C][=Branch1][C][=O][N][C][C][S][S][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][C],CC(=O)NCCSSCCNC(=O)C1CCC(NC(=O)c2nccnc2C(=O)[O-])CC1,2.39,OMSKFAYIWROESZ-UHFFFAOYSA-M,,,,CC(=O)NCCSSCCNC(=O)C1CCC(NC(=O)c2nccnc2C(=O)[O-])CC1,
+[C][O][C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2],COCCOc1cc(C)nc(N)n1,2.4,VCJHOFUOIQHNBC-UHFFFAOYSA-N,3777900.0,"cid is 3777900,compound_name is 4-(2-Methoxyethoxy)-6-methylpyrimidin-2-amine,cid_paras is 3777900,Molecular_Weight is 183.21,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 183.100776666,Monoisotopic_Mass is 183.100776666,Topological_Polar_Surface_Area is 70.3,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 145,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL538937,,
+[N][=C][C][=C][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][F][C][Ring1][#Branch2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][C],N=c1ccn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]1,2.4,AGFREDUIXIMAKC-UHFFFAOYSA-N,,,,N=c1ccn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],O=C([O-])c1cccc(O)c1,2.4,IJFXRHURBJZNAO-UHFFFAOYSA-M,54675842.0,This molecule is a monohydroxybenzoate that is the conjugate base of 3-hydroxybenzoic acid. It has a role as a bacterial metabolite and a plant metabolite. It is functionally related to a benzoate. It is a conjugate base of a 3-hydroxybenzoic acid.,,O=C([O-])c1cccc(O)c1,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O],COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(C)=O,2.4,IYJMKTZAMJWCQH-UHFFFAOYSA-N,,,,COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(C)=O,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CCCC(=O)[O-],2.41,JHPNVNIEXXLNTR-UHFFFAOYSA-N,725.0,These molecules is an amino-acid betaine gamma-aminobutyric acid zwitterion in which all of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a human metabolite and an Escherichia coli metabolite. It is functionally related to a gamma-aminobutyrate and a gamma-aminobutyric acid zwitterion. It is a conjugate base of a 4-(trimethylammonio)butanoic acid.,CHEMBL2074645,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O],C[N+](C)(C)CCO,2.44,OEYIOHPDSNJKLS-UHFFFAOYSA-N,305.0,"This molecule is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.",CHEMBL920,,
+[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)C([NH3+])C(=O)[O-],2.44,KZSNJWFQEVHDMF-UHFFFAOYSA-N,5237032.0,"This molecule is a natural product found in Ardisia crenata, Juncus effusus, and other organisms with data available.",CHEMBL11257,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][C][Branch1][C][O][C][Ring1][=Branch1][O],Nc1ncnc2c1ncn2C1OCC(O)C1O,2.44,DTGVOXMKTYPSSO-UHFFFAOYSA-N,6852187.0,"cid is 6852187,compound_name is Beta-D-Erythrofuranosyl-Adenosine,cid_paras is 6852187,Molecular_Weight is 237.22,XLogP3 is -1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 1,Exact_Mass is 237.08618923,Monoisotopic_Mass is 237.08618923,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 294,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2361213,,
+[O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],OCc1nc2ccccc2[nH]1,2.44,IAJLTMBBAVVMQO-UHFFFAOYSA-N,,,CHEMBL71443,,
+[NH3+1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCC([NH3+])C(=O)[O-],2.44,OGNSCSPNOLGXSM-UHFFFAOYSA-O,6971272.0,"This molecule is conjugate acid of L-2,4-diaminobutyric acid. It is a conjugate acid of a L-2,4-diaminobutyric acid.",,[NH3+]CCC([NH3+])C(=O)[O-],
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][F][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C][F],O=c1[nH]c(=O)n(C2OC(CO)C(O)C(F)C2O)cc1F,2.44,BXHWKGLMPCAUQA-UHFFFAOYSA-N,,,CHEMBL2006351,,
+[N][C][=N][C][=C][NH1][Ring1][Branch1],Nc1ncc[nH]1,2.44,DEPDDPLQZYCHOH-UHFFFAOYSA-N,10867029.0,"cid is 10867029,compound_name is (213C,1,3-15N2)1H-imidazol-2-(15N)amine,cid_paras is 10867029,Molecular_Weight is 87.06,XLogP3 is -0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 87.04280669,Monoisotopic_Mass is 87.04280669,Topological_Polar_Surface_Area is 54.7,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 45.3,Isotope_Atom_Count is 4,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL291627,,33856.0
+[C][C][=Branch1][C][=O][N][C][Branch2][=Branch2][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C)C(C)C,2.46,RECFOXLRMYMGNL-UHFFFAOYSA-Q,,,,CC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C)C(C)C,
+[O][C][C][O][C][Branch2][Ring2][#Branch2][O][C][Branch2][Ring1][=Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],OCC1OC(OC2(COC3(CO)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,2.46,VAWYEUIPHLMNNF-UHFFFAOYSA-N,,,,OCC1OC(OC2(COC3(CO)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,
+[O][=C][C][=C][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][F][C][Ring1][#Branch2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][C],O=c1ccn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]1,2.46,QGWLQEMDCINRKW-UHFFFAOYSA-N,,,,O=c1ccn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]1,
+[C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][S][C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C],c1ccc(-c2nsc(N3CCC[NH2+]CC3)n2)cc1,2.46,IENGAZSTLAONAR-UHFFFAOYSA-O,,,,c1ccc(-c2nsc(N3CCC[NH2+]CC3)n2)cc1,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2],O=C([O-])c1ccc2nsnc2c1,2.46,YHMXJZVGBCACMT-UHFFFAOYSA-M,,,,O=C([O-])c1ccc2nsnc2c1,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(Nc1ccccc1)c1cccnc1,2.46,NYQXIOZBHWFCBU-UHFFFAOYSA-N,11830379.0,"cid is 11830379,compound_name is CID 11830379,cid_paras is 11830379,Molecular_Weight is 197.22,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 197.0907455,Monoisotopic_Mass is 197.0907455,Topological_Polar_Surface_Area is 42,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 212,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL454533,,
+[O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][O-1],O=C([O-])C=CC(=O)[O-],2.47,VZCYOOQTPOCHFL-UHFFFAOYSA-L,5288227.0,"This molecule is a C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-) It has a role as a plant metabolite. It is a butenedioate, a C4-dicarboxylate and a maleate. It is a conjugate base of a maleate(1-).",,O=C([O-])C=CC(=O)[O-],
+[NH3+1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]CCCc1ccccc1,2.47,LYUQWQRTDLVQGA-UHFFFAOYSA-O,448752.0,"This molecule is a primary ammonium ion that is the conjugate acid of 3-phenylpropylamine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 3-phenylpropylamine.",,[NH3+]CCCc1ccccc1,
+[O][C][C][NH1+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O],OCC[NH+]1CC(O)C(O)C(O)C(O)C1,2.47,VWGJHYNWDXVPIU-UHFFFAOYSA-O,,,,OCC[NH+]1CC(O)C(O)C(O)C(O)C1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)[O-])C(C)O)C(C)O,2.47,JVQUWSHHTBKCHX-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)[O-])C(C)O)C(C)O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])c1ccccc1,2.48,WPYMKLBDIGXBTP-UHFFFAOYSA-M,242.0,"This molecule is the simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a benzoic acid.",,O=C([O-])c1ccccc1,
+[O][=C][Branch1][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=C([O-])C(c1ccccc1)S(=O)(=O)[O-],2.49,USNMCXDGQQVYSW-UHFFFAOYSA-L,,,,O=C([O-])C(c1ccccc1)S(=O)(=O)[O-],
+[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1],CN(C)S(=O)(=O)c1ccsc1,2.49,ULWLGURUKSRLMX-UHFFFAOYSA-N,,,,CN(C)S(=O)(=O)c1ccsc1,
+[C][C][C][C][C][C][#C][C][=C][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][C][=O],CCCCCC#Cc1cn(C2OC(CO)C(O)C(O)C2O)c(=O)[nH]c1=O,2.49,ZIAKFTYLGUACKB-UHFFFAOYSA-N,,,,CCCCCC#Cc1cn(C2OC(CO)C(O)C(O)C2O)c(=O)[nH]c1=O,
+[C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][Branch1][=Branch1][O][C][Ring1][=Branch2][=O][C][Ring1][O][Branch1][C][C][C],CC12CCC(C(=O)[O-])(OC1=O)C2(C)C,2.49,KPWKPGFLZGMMFX-UHFFFAOYSA-M,3787128.0,"cid is 3787128,compound_name is 4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate,cid_paras is 3787128,Molecular_Weight is 197.21,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 197.08138389,Monoisotopic_Mass is 197.08138389,Topological_Polar_Surface_Area is 66.4,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is -1,Complexity is 328,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC12CCC(C(=O)[O-])(OC1=O)C2(C)C,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],O=C([O-])Cc1ccc(O)c(O)c1,2.5,CFFZDZCDUFSOFZ-UHFFFAOYSA-M,5460350.0,"This molecule is a dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is functionally related to a phenylacetate. It is a conjugate base of a (3,4-dihydroxyphenyl)acetic acid.",,O=C([O-])Cc1ccc(O)c(O)c1,
+[O][=C][Branch1][C][O-1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],O=C([O-])C1CC1C(=O)Nc1cc(F)ccc1F,2.51,QTWGHTBKFVANGX-UHFFFAOYSA-M,,,,O=C([O-])C1CC1C(=O)Nc1cc(F)ccc1F,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],O=C([O-])c1ccc2occc2c1,2.51,GTWXSZIQNTUNKR-UHFFFAOYSA-M,6932026.0,"cid is 6932026,compound_name is 1-Benzofuran-5-carboxylate,cid_paras is 6932026,Molecular_Weight is 161.13,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 161.023869017,Monoisotopic_Mass is 161.023869017,Topological_Polar_Surface_Area is 53.3,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 185,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc2occc2c1,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],2.52,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,2.52,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][S][C][C][=Branch1][C][=O][O-1],CSCC(=O)[O-],2.52,HGTBAIVLETUVCG-UHFFFAOYSA-M,5179950.0,This molecule is a monocarboxylic acid anion that is the conjugate base of (methylthio)acetic acid. It is functionally related to a thioglycolate(1-). It is a conjugate base of a (methylthio)acetic acid.,,CSCC(=O)[O-],
+[C][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][N][=C][Ring1][O][C],CCC1C(=O)N(c2nnn[nH]2)N=C1C,2.52,SBBGWTIVBSJPKT-UHFFFAOYSA-N,,,,CCC1C(=O)N(c2nnn[nH]2)N=C1C,
+[N][C][=N][C][=C][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][NH1][Ring1][N],Nc1ncc(CCC([NH3+])C(=O)[O-])[nH]1,2.52,FXIIKDXCDODGRI-UHFFFAOYSA-N,,,,Nc1ncc(CCC([NH3+])C(=O)[O-])[nH]1,
+[O][=C][Branch1][C][O-1][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O],O=C([O-])c1c(O)cccc1O,2.52,AKEUNCKRJATALU-UHFFFAOYSA-M,54676638.0,"This molecule is a dihydroxybenzoate that is the conjugate base of 2,6-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2,6-dihydroxybenzoic acid.",,O=C([O-])c1c(O)cccc1O,
+[NH3+1][C][Branch2][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][S][C][C][N][Branch1][Ring2][C][C][Cl][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CSCCN(CCCl)c1ccc(CCCC(=O)[O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-],2.53,BQVGPQFUMPRIMA-UHFFFAOYSA-L,,,,[NH3+]C(CCC(=O)NC(CSCCN(CCCl)c1ccc(CCCC(=O)[O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)C(=O)[O-],2.54,KQNPFQTWMSNSAP-UHFFFAOYSA-M,165337.0,"This molecule is a branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is a branched-chain saturated fatty acid anion and a fatty acid anion 4:0. It is functionally related to a propionate. It is a conjugate base of an isobutyric acid.",,CC(C)C(=O)[O-],
+[N][C][=N][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2],Nc1nc2[nH]ccc2c(=O)[nH]1,2.55,OLAFFPNXVJANFR-UHFFFAOYSA-N,135408714.0,This molecule is 7-deazaguanine,CHEMBL41044,,21049.0
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)[O-],2.55,ROHFNLRQFUQHCH-UHFFFAOYSA-N,5255803.0,"This molecule is a natural product found in Populus tremula, Synechocystis, and other organisms with data available.",CHEMBL46575,,
+[C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#Branch2][N],Cn1nc(-c2cccs2)cc1N,2.55,NFTITKUYTQZKIZ-UHFFFAOYSA-N,,,CHEMBL1615094,,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,2.57,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[O][C][C][Branch1][C][O][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC(O)C1OC(O)C(O)C(O)C1O,2.57,BGWQRWREUZVRGI-UHFFFAOYSA-N,245622.0,This molecule is a monosaccharide.,,OCC(O)C1OC(O)C(O)C(O)C1O,
+[C][Se][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],C[Se]C1OC(C)C(O)C(O)C1O,2.57,VHTNTJQSKJZERS-UHFFFAOYSA-N,,,,C[Se]C1OC(C)C(O)C(O)C1O,
+[NH3+1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],[NH3+]Cc1ccc(C(=O)[O-])cc1,2.57,QCTBMLYLENLHLA-UHFFFAOYSA-N,65526.0,This molecule is a member of benzoic acids.,CHEMBL328875,,
+[O][=C][Branch1][C][O-1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C([O-])CCc1c[nH]c2ccccc12,2.59,GOLXRNDWAUTYKT-UHFFFAOYSA-M,3292996.0,This molecule is a monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid. It has a role as a human metabolite. It is a conjugate base of a 3-(1H-indol-3-yl)propanoic acid.,,O=C([O-])CCc1c[nH]c2ccccc12,
+[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Br],FC(F)(F)C(Cl)Br,2.59,BCQZXOMGPXTTIC-UHFFFAOYSA-N,3562.0,This molecule is a clear colorless highly volatile liquid with a sweet chloroform-like odor. Density 1.875 g / cm3. Boiling point 122.4 °F (50.2 °C). Noncombustible.,CHEMBL931,,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N],O=C([O-])C1CC(=O)N(c2ccccc2O)C1,2.59,FPQOSKXLHCTVED-UHFFFAOYSA-M,4612821.0,"cid is 4612821,compound_name is 1-(2-Hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate,cid_paras is 4612821,Molecular_Weight is 220.20,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 220.06098280,Monoisotopic_Mass is 220.06098280,Topological_Polar_Surface_Area is 80.7,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is -1,Complexity is 299,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C1CC(=O)N(c2ccccc2O)C1,
+[NH3+1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CC(=O)[O-])C(=O)[O-],2.59,CKLJMWTZIZZHCS-UHFFFAOYSA-M,5460542.0,This molecule is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-).,,[NH3+]C(CC(=O)[O-])C(=O)[O-],
+[NH3+1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CC(=O)[O-])C(=O)[O-],2.59,CKLJMWTZIZZHCS-UHFFFAOYSA-M,5460542.0,This molecule is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-).,,[NH3+]C(CC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(C(=O)[O-])c1ccccc1,2.6,WWYDYZMNFQIYPT-UHFFFAOYSA-L,6950206.0,"cid is 6950206,compound_name is Benzylmalonate,cid_paras is 6950206,Molecular_Weight is 178.14,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 178.02660867,Monoisotopic_Mass is 178.02660867,Topological_Polar_Surface_Area is 80.3,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -2,Complexity is 181,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C(C(=O)[O-])c1ccccc1,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],2.6,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[C][NH2+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],C[NH2+]CCCCC([NH3+])C(=O)[O-],2.6,PQNASZJZHFPQLE-UHFFFAOYSA-O,6991988.0,"This molecule is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of a N(6)-methyl-L-lysine.",,C[NH2+]CCCCC([NH3+])C(=O)[O-],
+[C][NH2+1][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],C[NH2+]CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,2.6,RTHCYVBBDHJXIQ-UHFFFAOYSA-O,15940193.0,"cid is 15940193,compound_name is Methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium,cid_paras is 15940193,Molecular_Weight is 310.33,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 310.14187372,Monoisotopic_Mass is 310.14187372,Topological_Polar_Surface_Area is 25.8,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 1,Complexity is 308,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C[NH2+]CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,
+[N][C][=C][C][=N][C][=C][Ring1][=Branch1],Nc1ccncc1,2.6,NUKYPUAOHBNCPY-UHFFFAOYSA-N,1727.0,"This molecule is a pyrimidine analogue used in the treatment of relapsing multiple sclerosis. This molecule has had limited clinical use, but has not been linked to serum enzyme elevations during treatment nor to instances of clinically apparent liver injury with jaundice.",CHEMBL284348,,
+[C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2],COc1ccc2nc(N)sc2c1,2.6,KZHGPDSVHSDCMX-UHFFFAOYSA-N,15630.0,"This molecule is a fine off-white to light tan powder. (NTP, 1992)",CHEMBL97797,,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O-1],O=C([O-])CCC(=O)[O-],2.62,KDYFGRWQOYBRFD-UHFFFAOYSA-L,160419.0,"This molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate, a dicarboxylic acid dianion and a succinate. It is a conjugate base of a succinate(1-).",,O=C([O-])CCC(=O)[O-],
+[O][=C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring2][Ring1][C][Ring1][Branch1],O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12,2.62,LSGOTAXPWMCUCK-UHFFFAOYSA-N,371682.0,"This molecule is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid., This molecule is a natural product found in Microdochium nivale and Alternaria alternata with data available.",CHEMBL1980823,,
+[C][C][Branch2][#Branch2][N][N][C][=Branch1][C][=O][C][Branch2][=Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(C)O)C(C)O)C(=O)NC(CCCC[NH3+])C(=O)[O-],2.62,WKZNMSSMLWYFOJ-UHFFFAOYSA-N,,,,CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(C)O)C(C)O)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Branch1][C][C][O][Ring1][Branch2],Cc1cc(C[NH3+])c(C)o1,2.62,AGQXLVABIKZJJG-UHFFFAOYSA-O,6932007.0,"cid is 6932007,compound_name is (2,5-Dimethylfuran-3-yl)methylazanium,cid_paras is 6932007,Molecular_Weight is 126.18,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 126.091889006,Monoisotopic_Mass is 126.091889006,Topological_Polar_Surface_Area is 40.8,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 1,Complexity is 94.9,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cc(C[NH3+])c(C)o1,
+[N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=O)CCC([NH3+])C(=O)[O-],2.62,ZDXPYRJPNDTMRX-UHFFFAOYSA-N,738.0,This molecule is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.,,NC(=O)CCC([NH3+])C(=O)[O-],
+[N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=O)CCC([NH3+])C(=O)[O-],2.62,ZDXPYRJPNDTMRX-UHFFFAOYSA-N,738.0,This molecule is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.,,NC(=O)CCC([NH3+])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],O=C([O-])Cc1ccc([N+](=O)[O-])cc1,2.63,YBADLXQNJCMBKR-UHFFFAOYSA-M,6931101.0,This molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4-nitrophenyl)acetic acid; it is the major species at pH 7.3. It is a conjugate base of a (4-nitrophenyl)acetic acid.,,O=C([O-])Cc1ccc([N+](=O)[O-])cc1,
+[Cl][C][C][Cl],ClCCCl,2.64,WSLDOOZREJYCGB-UHFFFAOYSA-N,11.0,"This molecule is a manufactured chemical that is not found naturally in the environment. It is a clear liquid and has a pleasant smell and sweet taste. The most common use of 1,2-dichloroethane is in the production of vinyl chloride which is used to make a variety of plastic and vinyl products including polyvinyl chloride (PVC) pipes, furniture and automobile upholstery, wall coverings, housewares, and automobile parts. It is also used to as a solvent and is added to leaded gasoline to remove lead.",CHEMBL16370,,
+[C][N][C][C][C][C][Ring1][Branch1][=O],CN1CCCC1=O,2.64,SECXISVLQFMRJM-UHFFFAOYSA-N,13387.0,"This molecule appears as a clear colorless liquid with a ""fishlike"" odor. Denser than water. Flash point 199 °F. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion., This molecule is a member of the class of pyrrolidine-2-ones that is pyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a methyl group. It has a role as a polar aprotic solvent. It is a N-alkylpyrrolidine, a lactam and a member of pyrrolidin-2-ones., This molecule is under investigation for the treatment of Multiple Myeloma., This molecule is a natural product found in Microtropis japonica, Melicope hayesii, and other organisms with data available., This molecule is a chemical compound with 5-membered lactam structure. It is a colorless to slightly yellow liquid miscible with water. It is used in petrochemical processing, and as a solvent for surface treatment of textiles, resins and metal coated plastics or as a paint stripper. In the pharmaceutical industry, N-methyl-2-pyrrolidone is used in the formulation for drugs by both oral and transdermal delivery routes. NMP has been identified as a reproductive toxicant, first by California in 2001[3] and then by the European Commission in 2003. In the face of increasing regulation, some manufacturers are considering alternative solvents for some applications, especially where worker exposure is difficult to control, such as in paint stripping, graffiti removal, and agriculture. (Wikipedia)",CHEMBL12543,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N],O=C([O-])c1ccc(-c2ccccc2)nc1,2.64,DLFLQXUYRFIFOK-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2ccccc2)nc1,
+[N][C][=N][C][Branch1][C][O][=C][Branch1][C][N][C][Branch1][C][O][=N][Ring1][=Branch2],Nc1nc(O)c(N)c(O)n1,2.66,HWSJQFCTYLBBOF-UHFFFAOYSA-N,,,CHEMBL175083,,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC(=O)[O-],2.66,TUHVEAJXIMEOSA-UHFFFAOYSA-N,500.0,"This molecule is the 4-guanidino derivative of butanoic acid. It has a role as a fungal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is functionally related to a butyric acid. It is a conjugate acid of a 4-guanidinobutanoate. It is a tautomer of a This molecule zwitterion.",CHEMBL21157,,
+[NH3+1][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],2.67,RWSXRVCMGQZWBV-UHFFFAOYSA-M,7048684.0,"This molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.",,[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][#Branch1],COC1(C(=O)[O-])CC(OC(C)=O)C(NC(C)=O)C(C(O)C(O)CO)O1,2.68,LWHOUUJWFGBXPR-UHFFFAOYSA-M,,,,COC1(C(=O)[O-])CC(OC(C)=O)C(NC(C)=O)C(C(O)C(O)CO)O1,
+[C][NH1+1][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],C[NH+](C)CCCN1c2ccccc2CCc2ccccc21,2.68,BCGWQEUPMDMJNV-UHFFFAOYSA-O,,,,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21,
+[C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][NH1+1][Ring1][=Branch1][C],COC(=O)C1CC([NH3+])C[NH+]1C,2.68,WWDRZXVUQYMTLY-UHFFFAOYSA-P,,,,COC(=O)C1CC([NH3+])C[NH+]1C,
+[O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],Oc1ccc2[nH]ccc2c1,2.68,LMIQERWZRIFWNZ-UHFFFAOYSA-N,16054.0,This molecule is a member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has a role as a human metabolite.,CHEMBL404923,,167700.0
+[C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],Cc1ccc2[nH]ccc2c1,2.68,YPKBCLZFIYBSHK-UHFFFAOYSA-N,,,CHEMBL112462,,
+[N][=C][NH1][C][=Branch1][C][=O][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=C][Ring1][S][F],N=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F,2.69,STRZQWQNZQMHQR-UHFFFAOYSA-N,352938.0,"CID is 352938,compound_name is 1-beta-D-Arabinofuranosyl-5-fluorocytosine,cid_paras is 352938,Molecular_Weight is 261.21,XLogP3 is -2.1,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 261.07609865,Monoisotopic_Mass is 261.07609865,Topological_Polar_Surface_Area is 129,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 426.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL89342,,
+[N][C][=N][C][=N][C][=C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][N][=C][Ring1][N][C][=Branch1][C][=O][NH1][Ring1][P],Nc1nc2ncc(C(O)C(O)CO)nc2c(=O)[nH]1,2.7,BMQYVXCPAOLZOK-UHFFFAOYSA-N,135460965.0,"A pteridine derivative present in body fluids; elevated levels result from immune system activation, malignant disease, allograft rejection, and viral infections. (From Stedman, 26th ed) Neopterin also serves as a precursor in the biosynthesis of biopterin.",,Nc1nc2ncc(C(O)C(O)CO)nc2c(=O)[nH]1,
+[NH3+1][C][C][Branch2][Ring1][#Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],[NH3+]C1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1O,2.7,HEPUIGACZYVUCD-UHFFFAOYSA-O,45266732.0,This molecule is conjugate acid of 6-(alpha-D-glucosaminyl)-1D-myo-inositol. It is a conjugate acid of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol.,,[NH3+]C1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1O,
+[O][C][C][O][C][Branch2][Ring1][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,2.7,SYKYBMOFPMXDRQ-UHFFFAOYSA-N,,,,OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,
+[O][=C][NH1][C][=N][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1],O=c1[nH]cnc2cn[nH]c12,2.7,JFZSDNLQDTYVEE-UHFFFAOYSA-N,,,,O=c1[nH]cnc2cn[nH]c12,
+[C][C][C][C][C][=Branch1][C][=O][O-1],CCCCC(=O)[O-],2.7,NQPDZGIKBAWPEJ-UHFFFAOYSA-M,114781.0,This molecule is a short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals. It has a role as a plant metabolite. It is a short-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a valeric acid.,,CCCCC(=O)[O-],
+[C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CC(=O)OCC[N+](C)(C)C,2.7,OIPILFWXSMYKGL-UHFFFAOYSA-N,187.0,"This molecule is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.",CHEMBL667,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-],2.7,VPLJCONCMSBBTP-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Nc1nccc2ccccc12,2.7,OSILBMSORKFRTB-UHFFFAOYSA-N,,,CHEMBL62083,,31180.0
+[O][C][C][S+1][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][#Branch2][O],OC1C[S+]2CCCC(O)C2C1O,2.7,YXHBFMXISHCSIQ-UHFFFAOYSA-N,,,,OC1C[S+]2CCCC(O)C2C1O,
+[C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],CCC(=O)C(=O)[O-],2.7,TYEYBOSBBBHJIV-UHFFFAOYSA-M,3593277.0,"This molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a short-chain fatty acid anion. It is functionally related to a butyrate. It is a conjugate base of a 2-oxobutanoic acid.",,CCC(=O)C(=O)[O-],
+[NH3+1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],[NH3+]CCc1ccc(O)cc1,2.7,DZGWFCGJZKJUFP-UHFFFAOYSA-O,5249538.0,This molecule is an ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3. It has a role as a neurotransmitter and a human metabolite. It is a monoamine molecular messenger and an ammonium ion derivative. It is a conjugate acid of a tyramine.,,[NH3+]CCc1ccc(O)cc1,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1],Nc1ccccc1OCc1cccnc1,2.7,NISBBHHUQZRGQA-UHFFFAOYSA-N,8027171.0,"cid is 8027171,compound_name is 2-(Pyridin-3-ylmethoxy)aniline,cid_paras is 8027171,Molecular_Weight is 200.24,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 200.094963011,Monoisotopic_Mass is 200.094963011,Topological_Polar_Surface_Area is 48.1,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 187,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL566838,,
+[C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],C[NH2+]Cc1ccccc1-c1cccs1,2.7,MRKJJEJYTBOUTH-UHFFFAOYSA-O,,,,C[NH2+]Cc1ccccc1-c1cccs1,
+[F][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],Fc1ccc2[nH]ccc2c1,2.7,ODFFPRGJZRXNHZ-UHFFFAOYSA-N,67861.0,This molecule is an organofluorine compound that is the 5-fluoro derivative of indole.,CHEMBL555457,,
+[O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],Oc1ccc2[nH]ccc2c1,2.7,LMIQERWZRIFWNZ-UHFFFAOYSA-N,16054.0,This molecule is a member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has a role as a human metabolite.,CHEMBL404923,,167700.0
+[C][NH1+1][C][C][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][Branch1][C][N][=S][C][C][Ring2][Ring1][C],C[NH+]1CCN(c2ccccc2C=NNC(N)=S)CC1,2.7,IHAMVLUPBYOCKF-UHFFFAOYSA-O,6926247.0,"cid is 6926247,compound_name is [[2-(4-Methylpiperazin-4-ium-1-yl)phenyl]methylideneamino]thiourea,cid_paras is 6926247,Molecular_Weight is 278.40,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 278.14394183,Monoisotopic_Mass is 278.14394183,Topological_Polar_Surface_Area is 90.2,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 1,Complexity is 325,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C[NH+]1CCN(c2ccccc2C=NNC(N)=S)CC1,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O],CC(C(=O)[O-])N1C(=O)C2C3CCC(C3)C2C1=O,2.7,REFMTLIXGKZVDF-UHFFFAOYSA-M,,,,CC(C(=O)[O-])N1C(=O)C2C3CCC(C3)C2C1=O,
+[C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=NH2+1][NH1][Ring1][Branch2],CCCc1cc(=O)[nH]c(=[NH2+])[nH]1,2.7,FSYKBAWAYYELHH-UHFFFAOYSA-O,,,,CCCc1cc(=O)[nH]c(=[NH2+])[nH]1,
+[C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CC(=O)OCC[N+](C)(C)C,2.7,OIPILFWXSMYKGL-UHFFFAOYSA-N,187.0,"This molecule is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.",CHEMBL667,,
+[NH3+1][C][Branch1][#Branch2][C][C][C][C][B][Branch1][C][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][F][F],[NH3+]C(CCCCB(O)O)(C(=O)[O-])C(F)F,2.7,QIYCLWKKKPVZJC-UHFFFAOYSA-N,,,CHEMBL1812663,,331931.0
+[C][=C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][O][Ring1][#C],C=CC[NH+](Cc1ccccc1C(=O)NC(C)CC)Cc1ccc2c(c1C(=O)[O-])OCC(CCC(=O)[O-])O2,2.7,AGZZKFCNWHLQQG-UHFFFAOYSA-M,,,,C=CC[NH+](Cc1ccccc1C(=O)NC(C)CC)Cc1ccc2c(c1C(=O)[O-])OCC(CCC(=O)[O-])O2,
+[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],CCC(C)NC(=O)c1ccccc1C[NH+](C)Cc1ccc2c(c1C(=O)[O-])OCO2,2.7,LEXXIHURLIJXII-UHFFFAOYSA-N,,,,CCC(C)NC(=O)c1ccccc1C[NH+](C)Cc1ccc2c(c1C(=O)[O-])OCO2,
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][#C],COc1ccc(CNC(=O)c2ccccc2C[NH2+]Cc2ccc3c(c2C(=O)[O-])OCO3)cc1,2.7,KFDRXOMFDTWNBI-UHFFFAOYSA-N,,,,COc1ccc(CNC(=O)c2ccccc2C[NH2+]Cc2ccc3c(c2C(=O)[O-])OCO3)cc1,
+[O][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][Ring1][#Branch1],O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21,2.7,MSSUFHMGCXOVBZ-UHFFFAOYSA-L,,,,O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21,
+[C][=C][C][S][C][Branch1][#Branch2][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][N][=C][Ring1][O][C][=Branch1][C][=O][O-1],C=C1CSC(C([NH3+])C(=O)[O-])N=C1C(=O)[O-],2.7,QUKZLUPHFCHUNT-UHFFFAOYSA-M,,,,C=C1CSC(C([NH3+])C(=O)[O-])N=C1C(=O)[O-],
+[NH3+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][S][Ring1][=Branch2],[NH3+]C(C(=O)[O-])C1N=C(C(=O)[O-])CCS1,2.7,QZZLRTCKCDXJFN-UHFFFAOYSA-M,,,,[NH3+]C(C(=O)[O-])C1N=C(C(=O)[O-])CCS1,
+[C][C][B+1][O],CC[B+]O,2.7,YHILZQNSSUXSJA-UHFFFAOYSA-N,,,,CC[B+]O,
+[O][=C][C][C][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][S],O=C1CCN(c2cccc([N+](=O)[O-])c2)C(=O)N1,2.71,GMUGBPYYXAGNCT-UHFFFAOYSA-N,,,,O=C1CCN(c2cccc([N+](=O)[O-])c2)C(=O)N1,
+[O][=C][Branch1][C][O-1][C][C][C][C][=Branch1][C][=O][O-1],O=C([O-])CCCC(=O)[O-],2.72,JFCQEDHGNNZCLN-UHFFFAOYSA-L,4418048.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a glutarate. It is a conjugate base of a glutarate(1-).,,O=C([O-])CCCC(=O)[O-],
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][NH1+1][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],O=S(=O)(O)CC[NH+]1CC[NH+](CCO)CC1,2.74,JKMHFZQWWAIEOD-UHFFFAOYSA-P,,,,O=S(=O)(O)CC[NH+]1CC[NH+](CCO)CC1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,2.74,SQVRNKJHWKZAKO-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][NH2+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],C[NH2+]CCCCC([NH3+])C(=O)[O-],2.74,PQNASZJZHFPQLE-UHFFFAOYSA-O,6991988.0,"This molecule is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of a N(6)-methyl-L-lysine.",,C[NH2+]CCCCC([NH3+])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])C(O)C(=O)[O-],2.74,ROBFUDYVXSDBQM-UHFFFAOYSA-L,44.0,This molecule is a dicarboxylic acid dianion and a hydroxymalonate. It is functionally related to a malonate(2-). It is a conjugate base of a hydroxymalonate(1-).,,O=C([O-])C(O)C(=O)[O-],
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(O)C1O,2.74,HOVAGTYPODGVJG-UHFFFAOYSA-N,2108.0,This molecule is a natural product found in Mazzaella membranacea with data available.,,COC1OC(CO)C(O)C(O)C1O,
+[C][=C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],C=CS(=O)(=O)[O-],2.75,NLVXSWCKKBEXTG-UHFFFAOYSA-M,,,,C=CS(=O)(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)[O-],2.76,QUMJDZGYCBZHQR-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)[O-],
+[C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],CC(O)C(C)(O)C(=O)[O-],2.76,AOWPAWLEXIYETE-UHFFFAOYSA-M,152753654.0,"cid is 152753654,compound_name is 2,3-Dihydroxy-2-methylbutanoate,cid_paras is 152753654,Molecular_Weight is 133.12,XLogP3 is -0.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 133.05008376,Monoisotopic_Mass is 133.05008376,Topological_Polar_Surface_Area is 80.6,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is -1,Complexity is 117.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(O)C(C)(O)C(=O)[O-],
+[C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(=O)Oc1c(C)cccc1C(=O)[O-],2.77,XRBMKGUDDJPAMH-UHFFFAOYSA-M,6918960.0,"cid is 6918960,compound_name is 2-Acetyloxy-3-methylbenzoate,cid_paras is 6918960,Molecular_Weight is 193.18,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 193.05008376,Monoisotopic_Mass is 193.05008376,Topological_Polar_Surface_Area is 66.4,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is -1,Complexity is 231,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)Oc1c(C)cccc1C(=O)[O-],
+[C][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CN(C)C(=[NH2+])NCCCC([NH3+])C(=O)[O-],2.77,YDGMGEXADBMOMJ-UHFFFAOYSA-O,,,,CN(C)C(=[NH2+])NCCCC([NH3+])C(=O)[O-],
+[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1],CN(C)S(=O)(=O)c1ccsc1,2.77,ULWLGURUKSRLMX-UHFFFAOYSA-N,,,,CN(C)S(=O)(=O)c1ccsc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][O-1],NS(=O)(=O)c1cc(Cl)sc1C(=O)[O-],2.77,DLCJPZJBDWBNQJ-UHFFFAOYSA-M,,,,NS(=O)(=O)c1cc(Cl)sc1C(=O)[O-],
+[C][=N][C][C][C][C],C=NCCCC,2.78,DKGNUEDPYYVYOB-UHFFFAOYSA-N,12103410.0,"cid is 12103410,compound_name is Butyl-methylene-amine,cid_paras is 12103410,Molecular_Weight is 85.15,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 85.089149355,Monoisotopic_Mass is 85.089149355,Topological_Polar_Surface_Area is 12.4,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 32.9,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=NCCCC,
+[C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C],c1ccc(NCc2cccnc2)cc1,2.78,BJXLHKJBRORJJJ-UHFFFAOYSA-N,,,CHEMBL264669,,
+[O][=C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N],O=C1CN(c2ccccc2)S(=O)(=O)N1,2.8,LDCZCUKQWRZSDT-UHFFFAOYSA-N,,,CHEMBL190801,,
+[NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]Cc1ccccc1,2.8,WGQKYBSKWIADBV-UHFFFAOYSA-O,4996382.0,This molecule is the conjugate acid of benzylamine; major product at pH 7.3. It is a conjugate acid of a benzylamine.,,[NH3+]Cc1ccccc1,
+[O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],O=C1Cc2ccccc2C1=Cc1ccc2c(c1C(=O)[O-])OCO2,2.8,WRNAEMYUELGDPO-UHFFFAOYSA-M,,,,O=C1Cc2ccccc2C1=Cc1ccc2c(c1C(=O)[O-])OCO2,
+[C][C][N][C][Branch1][C][O][=C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring1][#Branch2][=S],CCn1c(O)cc(=O)n(CC)c1=S,2.8,KLQWKZILGHCZRL-UHFFFAOYSA-N,11816486.0,"cid is 11816486,compound_name is 1,3-Diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one,cid_paras is 11816486,Molecular_Weight is 200.26,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 200.06194880,Monoisotopic_Mass is 200.06194880,Topological_Polar_Surface_Area is 75.9,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 275,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCn1c(O)cc(=O)n(CC)c1=S,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],O=C(c1ccccc1)N1CCCCC1,2.81,YXTROGRGRSPWKL-UHFFFAOYSA-N,69892.0,This molecule is a N-acylpiperidine and a member of benzamides.,CHEMBL1897277,,
+[NH2+1][=C][N][=C][N][C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][N][Branch1][Ring1][C][=O][C][Ring2][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][P],[NH2+]=C1N=C2NCC(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)N(C=O)C2C(=O)N1,2.81,AFFDJSNPCNCZFO-UHFFFAOYSA-M,,,,[NH2+]=C1N=C2NCC(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)N(C=O)C2C(=O)N1,
+[O][=C][Branch1][C][O-1][C][C][C][C][=Branch1][C][=O][O-1],O=C([O-])CCCC(=O)[O-],2.82,JFCQEDHGNNZCLN-UHFFFAOYSA-L,4418048.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a glutarate. It is a conjugate base of a glutarate(1-).,,O=C([O-])CCCC(=O)[O-],
+[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O],Cn1c(=O)c2[nH]cnc2n(C)c1=O,2.82,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,2153.0,"This molecule is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992)",CHEMBL190,,
+[O][C][C][Branch1][C][O][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC(O)C1OC(O)C(O)C(O)C1O,2.82,BGWQRWREUZVRGI-UHFFFAOYSA-N,245622.0,This molecule is a monosaccharide.,,OCC(O)C1OC(O)C(O)C(O)C1O,
+[C][C][Branch1][C][C][=C][C][N+1][=C][N][=C][Branch1][C][N][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][#Branch2],CC(C)=CC[n+]1cnc(N)c2nc[nH]c21,2.82,PFLZGJUQPYLVMP-UHFFFAOYSA-O,,,,CC(C)=CC[n+]1cnc(N)c2nc[nH]c21,
+[N][C][=N][C][=C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O-1][C][=N][Ring1][O],Nc1ncc(C=CC(=O)[O-])cn1,2.82,ZSTSKJFUYGWSPO-UHFFFAOYSA-M,,,,Nc1ncc(C=CC(=O)[O-])cn1,
+[O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(O)C(=O)[O-],2.82,HWXBTNAVRSUOJR-UHFFFAOYSA-L,4609868.0,This molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid dianion and a 2-hydroxyglutarate. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-hydroxyglutarate(1-).,,O=C([O-])CCC(O)C(=O)[O-],
+[Cl][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],Clc1ccc2[nH]ccc2c1,2.82,MYTGFBZJLDLWQG-UHFFFAOYSA-N,,,CHEMBL555013,,197922.0
+[C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],COc1ccc(S(N)(=O)=O)cc1,2.82,MSFQEZBRFPAFEX-UHFFFAOYSA-N,,,CHEMBL176402,,102932.0
+[C][C][NH2+1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH2+1][Ring1][=Branch2],CC1[NH2+]CCC(C(=O)[O-])[NH2+]1,2.82,YGNFNDBMEYOPJN-UHFFFAOYSA-O,,,,CC1[NH2+]CCC(C(=O)[O-])[NH2+]1,
+[C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],c1ccc2[nH]cnc2c1,2.82,HYZJCKYKOHLVJF-UHFFFAOYSA-N,5798.0,"This molecule appears as white tabular crystals. (NTP, 1992), This molecule is the 1H-tautomer of benzimidazole. It is a benzimidazole and a polycyclic heteroarene. It is a conjugate acid of a benzimidazolide. It is a tautomer of a 4H-benzimidazole, a 2H-benzimidazole and a 3aH-benzimidazole.",CHEMBL306226,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],Oc1ccccc1O,2.82,YCIMNLLNPGFGHC-UHFFFAOYSA-N,289.0,"Solid; white; odorless. Sinks and mixes with water. (USCG, 1999), This molecule is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-)., Exposure to catechol may occur during its manufacture and use. Skin contact with catechol causes eczematous dermatitis in humans. In humans, absorption through the skin results in an illness resembling that induced by phenol, except convulsions are more pronounced. Large doses of catechol can cause depression of the central nervous system (CNS) and a prolonged rise of blood pressure in animals. Due to the lack of information regarding the duration of exposure in the above studies, it is not clear whether these health effects were observed following acute (short-term) or chronic (long-term) exposure. Tumors in the glandular stomach were observed in orally exposed rats. The International Agency for Research on Cancer (IARC) has classified catechol as a Group 2B, possible human carcinogen. EPA has not classified catechol with respect to potential carcinogenicity., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Populus tremula, Aloe ferox, and other organisms with data available., This molecule is a benzenediol, with formula C6H4(OH)2. It was first prepared in 1839 by H. Reinsch by distilling catechin (the juice of Mimosa catechu). This colourless compound occurs naturally, but about 20000 tons are manufactured each year, mainly as precursors to pesticides, flavors, and fragrances. Its sulfonic acid is often present in the urine of many mammals. Small amounts of catechol occur naturally in fruits and vegetables, along with the enzyme polyphenol oxidase. Upon mixing the enzyme with the substrate and exposure to oxygen (as when a potato or apple is cut), the colorless catechol oxidizes to reddish-brown benzoquinone derivatives. The enzyme is inactivated by adding an acid, such as lemon juice, or by refrigeration. Excluding oxygen also prevents the browning reaction. Catechol melts at 28 oC and boils at 250 oC. It is employed in medicine as an expectorant. The dimethyl ether or veratrol is also used in medicine. Many other pyrocatechin derivatives have been suggested for therapeutic application.",CHEMBL280998,,
+[N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][N][=Ring1][=C],NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,2.82,IWUCXVSUMQZMFG-UHFFFAOYSA-N,5064.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL34,,
+[N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][S][Ring1][N],Nc1nc(-c2ccc(O)cc2)cs1,2.84,QGSJYYIRAFRPIT-UHFFFAOYSA-N,346926.0,This molecule is a member of phenols.,CHEMBL483790,,
+[O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],O=C1Cc2ccccc2C1=Cc1ccc2c(c1C(=O)[O-])OCO2,2.84,WRNAEMYUELGDPO-UHFFFAOYSA-M,,,,O=C1Cc2ccccc2C1=Cc1ccc2c(c1C(=O)[O-])OCO2,
+[NH3+1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],[NH3+]CCCCCC(=O)NC1Cc2ccccc2C1Cc1ccc2c(c1C(=O)[O-])OCO2,2.84,SSXWUTMSZZTPIE-UHFFFAOYSA-N,,,,[NH3+]CCCCCC(=O)NC1Cc2ccccc2C1Cc1ccc2c(c1C(=O)[O-])OCO2,
+[N][C][=N][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2],Nc1nc2cc[nH]c2c(=O)[nH]1,2.85,FFYPRJYSJODFFD-UHFFFAOYSA-N,,,CHEMBL367746,,
+[NH3+1][C][C][C][C][C][C][C][Ring1][#Branch1],[NH3+]C1CCCCCC1,2.85,VXVVUHQULXCUPF-UHFFFAOYSA-O,,,,[NH3+]C1CCCCCC1,
+[C][N][C][=Branch1][C][=O][N][C],CNC(=O)NC,2.85,MGJKQDOBUOMPEZ-UHFFFAOYSA-N,7293.0,"This molecule appears as colorless crystals. (NTP, 1992), This molecule is a member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.",CHEMBL1234380,,
+[NH3+1][C][C][C][C][C][C][C][Ring1][#Branch1],[NH3+]C1CCCCCC1,2.85,VXVVUHQULXCUPF-UHFFFAOYSA-O,,,,[NH3+]C1CCCCCC1,
+[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][NH2+1][C][Ring1][Branch1],O=C1Nc2ccccc2C12CC[NH2+]C2,2.85,FQSHLSLQUHZOMV-UHFFFAOYSA-O,,,,O=C1Nc2ccccc2C12CC[NH2+]C2,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][=N],O=C([O-])c1ccc(-c2ccc(F)c(Cl)c2)o1,2.85,MGUVQRGVUWXOGD-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2ccc(F)c(Cl)c2)o1,
+[O][=C][Branch1][C][O-1][C][=C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][=C][C][=C][Ring1][P][O][C][O][Ring1][Branch1],O=C([O-])c1c(C=C2c3ccccc3CC2O)ccc2c1OCO2,2.86,SLQGUUWKGRSNCG-UHFFFAOYSA-M,,,,O=C([O-])c1c(C=C2c3ccccc3CC2O)ccc2c1OCO2,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,2.86,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[N][=C][C][=C][N][Branch2][Ring1][Ring1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F][C][=Branch1][C][=O][NH1][Ring1][P],N=c1ccn(C2OC(CO)C(O)C2(F)F)c(=O)[nH]1,2.86,SDUQYLNIPVEERB-UHFFFAOYSA-N,3461.0,"This molecule is a pyrimidine 2'-deoxyribonucleoside., This molecule is a natural product found in Beta vulgaris with data available.",CHEMBL264883,,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O],CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,2.87,OVCDSSHSILBFBN-UHFFFAOYSA-O,6957671.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amodiaquine.,,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,
+[C][C][C][Branch1][Ring1][C][=O][C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCC(C=O)C(CNS(=O)(=O)c1ccc(C)cc1)C(=O)[O-],2.88,IDDWUPNJUMHKFQ-UHFFFAOYSA-M,,,,CCC(C=O)C(CNS(=O)(=O)c1ccc(C)cc1)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1],CC(=O)NC(C)CCCC(=O)[O-],2.88,VCVNVMMBOYEYKV-UHFFFAOYSA-M,,,,CC(=O)NC(C)CCCC(=O)[O-],
+[C][N][C][Branch1][Ring1][N][C][=NH1+1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CNC(NC)=[NH+]CCCC([NH3+])C(=O)[O-],2.88,HVPFXCBJHIIJGS-UHFFFAOYSA-O,,,,CNC(NC)=[NH+]CCCC([NH3+])C(=O)[O-],
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],CC[NH+](CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,2.89,WHTVZRBIWZFKQO-UHFFFAOYSA-O,28077497.0,"cid is 28077497,compound_name is [(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-diethylazanium,cid_paras is 28077497,Molecular_Weight is 320.9,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 8,Exact_Mass is 320.1893506,Monoisotopic_Mass is 320.1893506,Topological_Polar_Surface_Area is 29.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 1,Complexity is 309.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC[NH+](CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,
+[C][C][C][C][=Branch1][C][=O][O-1],CCCC(=O)[O-],2.89,FERIUCNNQQJTOY-UHFFFAOYSA-M,104775.0,"This molecule is a short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite and a human metabolite. It is a conjugate base of a butyric acid.",,CCCC(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-],2.89,QWZZTNADOIQURB-UHFFFAOYSA-J,,,,CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][O],CCCN(CCC)C(=O)C(O)C(O)CO,2.89,JYHQCIGUBKFYNN-UHFFFAOYSA-N,,,,CCCN(CCC)C(=O)C(O)C(O)CO,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O],CC(C(=O)[O-])N1C(=O)C2C3CCC(C3)C2C1=O,2.89,REFMTLIXGKZVDF-UHFFFAOYSA-M,,,,CC(C(=O)[O-])N1C(=O)C2C3CCC(C3)C2C1=O,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],COC(=O)c1cccc2[nH]ccc12,2.89,WEAXQUBYRSEBJD-UHFFFAOYSA-N,,,CHEMBL3416133,,
+[O][C][C][O][C][Branch2][Ring1][#Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][C][Ring1][O][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O],OCC1OC(OC2C(O)C(O)c3nccn3C2CO)C(O)C(O)C1O,2.89,CSXOUJBOYXGFCL-UHFFFAOYSA-N,,,,OCC1OC(OC2C(O)C(O)c3nccn3C2CO)C(O)C(O)C1O,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CCOC(=O)C=Cc1ccc(O)c(O)c1,2.89,WDKYDMULARNCIS-UHFFFAOYSA-N,66883.0,"This molecule is a natural product found in Cichorium endivia, Cichorium pumilum, and other organisms with data available.",,CCOC(=O)C=Cc1ccc(O)c(O)c1,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],CC(C(=O)[O-])N(c1ccccc1)S(C)(=O)=O,2.89,RIWCJTAAIOCFTR-UHFFFAOYSA-M,,,,CC(C(=O)[O-])N(c1ccccc1)S(C)(=O)=O,
+[C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2],Cc1cc(C)nc(N)n1,2.89,IDQNBVFPZMCDDN-UHFFFAOYSA-N,13021.0,This molecule is an aminopyrimidine.,CHEMBL4546836,,
+[O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][NH2+1][C][C][C][NH2+1][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],OCC(CO)(CO)[NH2+]CCC[NH2+]C(CO)(CO)CO,2.9,HHKZCCWKTZRCCL-UHFFFAOYSA-P,,,,OCC(CO)(CO)[NH2+]CCC[NH2+]C(CO)(CO)CO,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO,2.91,BJCLOXWGWKEQQW-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O],Cc1ccc(CCC(=O)[O-])cc1,2.91,LDYGRLNSOKABMM-UHFFFAOYSA-M,,,,Cc1ccc(CCC(=O)[O-])cc1,
+[O][=C][NH1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][C][=C][Ring2][Ring1][#C][Ring2][Ring1][C],O=c1[nH]n(CCc2ccccc2)c(=O)c2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,2.92,JXORJDLFUJLHKU-UHFFFAOYSA-N,,,,O=c1[nH]n(CCc2ccccc2)c(=O)c2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CNC(=O)C(=O)[O-],2.92,BIMZLRFONYSTPT-UHFFFAOYSA-L,,,,O=C([O-])CNC(=O)C(=O)[O-],
+[C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=S][Branch1][C][S][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C],CCCCC(=O)OCC(COP(=S)(S)OCC[N+](C)(C)C)OC(=O)CCCC,2.92,WEXRBKRFCBLWEL-UHFFFAOYSA-O,23420576.0,"cid is 23420576,compound_name is 2-[2,3-Di(pentanoyloxy)propoxy-sulfanylphosphinothioyl]oxyethyl-trimethylazanium,cid_paras is 23420576,Molecular_Weight is 458.6,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 18,Exact_Mass is 458.17999224,Monoisotopic_Mass is 458.17999224,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 1,Complexity is 513.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCC(=O)OCC(COP(=S)(S)OCC[N+](C)(C)C)OC(=O)CCCC,
+[C][N][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][=C][C][=Branch1][C][=O][N][O],CN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO,2.92,GVMUNGGWXRKCEU-UHFFFAOYSA-N,,,CHEMBL200435,,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2],O=C([O-])C1=CC(O)C(O)C(O)C1,2.92,JXOHGGNKMLTUBP-UHFFFAOYSA-M,21872888.0,"cid is 21872888,compound_name is 3,4,5-Trihydroxycyclohexene-1-carboxylate,cid_paras is 21872888,Molecular_Weight is 173.14,XLogP3 is -1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 173.04499838,Monoisotopic_Mass is 173.04499838,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 216.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C1=CC(O)C(O)C(O)C1,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2],O=C([O-])C1=CC(O)C(O)C(O)C1,2.92,JXOHGGNKMLTUBP-UHFFFAOYSA-M,21872888.0,"cid is 21872888,compound_name is 3,4,5-Trihydroxycyclohexene-1-carboxylate,cid_paras is 21872888,Molecular_Weight is 173.14,XLogP3 is -1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 173.04499838,Monoisotopic_Mass is 173.04499838,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 216.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C1=CC(O)C(O)C(O)C1,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],2.92,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],2.92,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[C][C][Branch2][O][Ring2][N][C][=Branch1][C][=O][C][Branch2][#Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(C)O)C(C)O)C(=O)NC(CCCC[NH3+])C(=O)[O-],2.92,NBCJKBSEKPRHIV-UHFFFAOYSA-M,,,,CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(C)O)C(C)O)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,2.92,DLRVVLDZNNYCBX-UHFFFAOYSA-N,872.0,This molecule is a glycoside.,,OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,
+[C][N][C][=N][C][Branch1][C][N][=C][N][=C][N][=C][Ring1][#Branch2][Ring1][Branch1],Cn1cnc(N)c2ncnc1-2,2.92,FSASIHFSFGAIJM-UHFFFAOYSA-N,,,CHEMBL292268,,
+[O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],O=C([O-])CCc1ccc2c(c1)OCO2,2.92,UIYJGLLTSVRSBM-UHFFFAOYSA-M,6919346.0,"cid is 6919346,compound_name is 3-(1,3-Benzodioxol-5-yl)propanoate,cid_paras is 6919346,Molecular_Weight is 193.18,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 193.05008376,Monoisotopic_Mass is 193.05008376,Topological_Polar_Surface_Area is 58.6,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is -1,Complexity is 211,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CCc1ccc2c(c1)OCO2,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],CC(=O)c1ccc2c(c1)OCCO2,2.92,HGVWMTAIIYNQSI-UHFFFAOYSA-N,76143.0,This molecule is a benzodioxine.,CHEMBL4557075,,
+[C][C][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][N],CCN1CNS(=O)(=O)c2cnccc21,2.92,QAUSQKIKGJNUAS-UHFFFAOYSA-N,10608635.0,"cid is 10608635,compound_name is 4-Ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide,cid_paras is 10608635,Molecular_Weight is 213.26,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 213.05719778,Monoisotopic_Mass is 213.05719778,Topological_Polar_Surface_Area is 70.7,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 298,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL99732,,
+[NH3+1][C][C][C][C][C][C][C][Ring1][=Branch1],[NH3+]CC1CCCCC1,2.93,AVKNGPAMCBSNSO-UHFFFAOYSA-O,,,,[NH3+]CC1CCCCC1,
+[C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C],c1ccc(NCc2cccnc2)cc1,2.93,BJXLHKJBRORJJJ-UHFFFAOYSA-N,,,CHEMBL264669,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(O)OC(CO)C(O)C1O,2.94,OVRNDRQMDRJTHS-UHFFFAOYSA-N,899.0,This molecule is a N-acyl-hexosamine.,CHEMBL83479,,
+[C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][P],Cc1ccc(S(=O)(=O)N2CCCC2C(=O)[O-])cc1,2.96,CGPHGPCHVUSFFA-UHFFFAOYSA-M,,,,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)[O-])cc1,
+[O][=C][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][S][Ring1][Branch1],O=C1NC(Cc2c[nH]cn2)C(=O)N2CCCC12,2.96,NAKUGCPAQTUSBE-UHFFFAOYSA-N,,,CHEMBL5077628,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],O=C([O-])c1ccc(O)c(O)c1,2.96,YQUVCSBJEUQKSH-UHFFFAOYSA-M,54675866.0,"This molecule is a dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions. It is functionally related to a benzoate. It is a conjugate base of a 3,4-dihydroxybenzoic acid.",,O=C([O-])c1ccc(O)c(O)c1,
+[NH3+1][C][C][C][O][C][Ring1][Branch1][=O],[NH3+]C1CCOC1=O,2.96,QJPWUUJVYOJNMH-UHFFFAOYSA-O,3973230.0,This molecule is the conjugate acid of homoserine lactone; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a homoserine lactone.,,[NH3+]C1CCOC1=O,
+[O][=C][Branch2][Ring2][#Branch1][O][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Ring1][N][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2],O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,2.96,WMBWREPUVVBILR-UHFFFAOYSA-N,1287.0,This molecule is a catechin.,CHEMBL311663,,46909.0
+[O][=C][C][C][=C][Branch2][Ring1][C][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][C][C][N][=N][NH1][N][=Ring1][Branch1][C][C][C][C][Ring1][P],O=c1c2c3c(sc2ncn1Cc1nn[nH]n1)CCCC3,2.96,QSBQXAOOVSQABJ-UHFFFAOYSA-N,,,CHEMBL1213446,,
+[C][O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],COc1ccc2[nH]ccc2c1,2.96,DWAQDRSOVMLGRQ-UHFFFAOYSA-N,13872.0,This molecule is a member of indoles.,CHEMBL280311,,
+[C][O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],COc1ccc2[nH]ccc2c1,2.96,DWAQDRSOVMLGRQ-UHFFFAOYSA-N,13872.0,This molecule is a member of indoles.,CHEMBL280311,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][=C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring2][=Branch2][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][O][C][Ring2][Ring2][=Branch2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,2.96,GVXWGQLSDZJHFY-UHFFFAOYSA-M,145944484.0,This molecule is a glucosamine oligosaccharide and a monocarboxylic acid anion.,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,
+[C][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][O][C][C][NH3+1],Cc1[nH]c2cc(Cl)cc(Cl)c2c1CC[NH3+],2.96,JCTJISIFGZHOFY-UHFFFAOYSA-O,6983611.0,"cid is 6983611,compound_name is 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethylazanium,cid_paras is 6983611,Molecular_Weight is 244.14,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 2,Exact_Mass is 243.0455788,Monoisotopic_Mass is 243.0455788,Topological_Polar_Surface_Area is 43.4,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 1,Complexity is 225,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1[nH]c2cc(Cl)cc(Cl)c2c1CC[NH3+],
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-],2.96,YWGLVYWQFMNBFF-UHFFFAOYSA-M,,,,CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][Ring1][=Branch1],Nc1cccc2c1CC[NH2+]C2,2.96,ZSHCQIHYOFRGNI-UHFFFAOYSA-O,,,,Nc1cccc2c1CC[NH2+]C2,
+[N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],Nc1c(F)cccc1C(=O)[O-],2.96,KUHAYJJXXGBYBW-UHFFFAOYSA-M,,,,Nc1c(F)cccc1C(=O)[O-],
+[C][O][C][C][=C][O][C][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring1][P][C][Branch1][=C][C][=N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][O][C][Ring1][P][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Branch1][Branch2][C],COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,2.97,JQXXHWHPUNPDRT-UHFFFAOYSA-O,,,,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,
+[C][=C][C][NH1+1][Branch2][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][O][Ring1][#C],C=CC[NH+](Cc1ccccc1C(=O)NCc1ccc(OC)cc1)Cc1ccc2c(c1C(=O)[O-])OCC(CCC(=O)[O-])O2,2.97,ZRNNRYOIYQTQFF-UHFFFAOYSA-M,,,,C=CC[NH+](Cc1ccccc1C(=O)NCc1ccc(OC)cc1)Cc1ccc2c(c1C(=O)[O-])OCC(CCC(=O)[O-])O2,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(C)O)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O,2.98,UGYUQJDWFZVOAA-UHFFFAOYSA-R,,,,CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(C)O)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O,
+[O][C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,2.98,FYGDTMLNYKFZSV-UHFFFAOYSA-N,871.0,This molecule is an oligosaccharide.,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][=N],O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)C2c2ccccc2Cl)cc1,2.98,PDDRNBYLNRVKJE-UHFFFAOYSA-M,,,,O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)C2c2ccccc2Cl)cc1,
+[C][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CN(C)C(=[NH2+])NCCCC([NH3+])C(=O)[O-],2.99,YDGMGEXADBMOMJ-UHFFFAOYSA-O,,,,CN(C)C(=[NH2+])NCCCC([NH3+])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C([O-])CCc1cccc(C(=O)[O-])c1,2.99,XUOCLOJWCPUKCS-UHFFFAOYSA-L,,,,O=C([O-])CCc1cccc(C(=O)[O-])c1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])C(O)CC(O)C(O)C(=O)[O-],3.0,WZLURCXZSPTANB-UHFFFAOYSA-L,154251333.0,"cid is 154251333,compound_name is (2S,3S,5R)-2,3,5-trihydroxyhexanedioate,cid_paras is 154251333,Molecular_Weight is 192.12,XLogP3 is -0.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 192.02700259,Monoisotopic_Mass is 192.02700259,Topological_Polar_Surface_Area is 141,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -2,Complexity is 190,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C(O)CC(O)C(O)C(=O)[O-],
+[NH3+1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCC([NH3+])C(=O)[O-],3.0,AHLPHDHHMVZTML-UHFFFAOYSA-O,16755646.0,This molecule is an alpha-amino-acid cation. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ornithinium(2+). It is a conjugate acid of an ornithine.,,[NH3+]CCCC([NH3+])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(O)c1ccccc1,3.0,IWYDHOAUDWTVEP-UHFFFAOYSA-M,3839223.0,This molecule is a hydroxy monocarboxylic acid anion. It is functionally related to an acetate. It is a conjugate base of a mandelic acid.,,O=C([O-])C(O)c1ccccc1,
+[C][O][C][O][C][C][Branch1][P][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Branch1][C][O][C][Ring1][P][O],COC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O,3.0,RBTWYUVVELVCEW-UHFFFAOYSA-N,,,,COC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O,
+[N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ncccc1OCc1ccccc1,3.0,NMCBWICNRJLKKM-UHFFFAOYSA-N,,,CHEMBL194009,,
+[C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][N],CSc1nnc(-c2ccc(Cl)cc2)[nH]1,3.0,YXVAYMRODBYXIQ-UHFFFAOYSA-N,,,CHEMBL225664,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Oc1ccccc1Cl,3.0,ISPYQTSUDJAMAB-UHFFFAOYSA-N,7245.0,"This molecule appears as a colorless to amber liquid with an unpleasant, penetrating odor. Density 1.265 g / cm3. Sinks in water and slowly dissolves. Freezing point 7 °C (46 °F). Boiling point 175 °C (347 °F).",CHEMBL108877,,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(O)C1O,3.0,HOVAGTYPODGVJG-UHFFFAOYSA-N,2108.0,This molecule is a natural product found in Mazzaella membranacea with data available.,,COC1OC(CO)C(O)C(O)C1O,
+[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],NC(=O)c1cccnc1,3.0,DFPAKSUCGFBDDF-UHFFFAOYSA-N,936.0,"This molecule is a white powder. (NTP, 1992), This molecule is a pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a human urinary metabolite and a geroprotector. It is a vitamin B3, a pyridinecarboxamide and a pyridine alkaloid. It is functionally related to a nicotinic acid., An important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake., This molecule is the active form of vitamin B3 and a component of the coenzyme nicotinamide adenine dinucleotide (NAD). This molecule acts as a chemo- and radio-sensitizing agent by enhancing tumor blood flow, thereby reducing tumor hypoxia.  This agent also inhibits poly(ADP-ribose) polymerases, enzymes involved in the rejoining of DNA strand breaks induced by radiation or chemotherapy., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Mus musculus, Euonymus grandiflorus, and other organisms with data available., This molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. Niacinamide or vitamin B3 is an important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake. Niacinamide is used to increase the effect of radiation therapy on tumor cells. Niacin (nicotinic acid) and niacinamide, while both labeled as vitamin B3 also have different applications. Niacinamide is useful in arthritis and early-onset type I diabetes while niacin is an effective reducer of high cholesterol levels.",CHEMBL1140,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1,3.0,CGIGDMFJXJATDK-UHFFFAOYSA-M,,,,COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1,
+[C][C][NH2+1][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][P][O],CC1[NH2+]C(C[NH2+]C(CO)c2ccccc2)C(O)C1O,3.0,KHLOMLBNZUMIHX-UHFFFAOYSA-P,,,,CC1[NH2+]C(C[NH2+]C(CO)c2ccccc2)C(O)C1O,
+[C][NH1+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[NH+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,3.0,JISVTSUBJCPLSV-UHFFFAOYSA-O,,,,C[NH+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][Branch1][C][Cl][Cl],O=C([O-])C(Cl)Cl,3.0,JXTHNDFMNIQAHM-UHFFFAOYSA-M,25975.0,This molecule is a monocarboxylic acid anion that is the conjugate base of dichloroacetic acid. It has a role as a geroprotector. It is functionally related to an acetate. It is a conjugate base of a dichloroacetic acid.,,O=C([O-])C(Cl)Cl,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(=O)NCCCCC([NH3+])C(=O)[O-],3.0,DTERQYGMUDWYAZ-UHFFFAOYSA-N,265949.0,This molecule is an alpha-amino acid.,,CC(=O)NCCCCC([NH3+])C(=O)[O-],
+[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],[NH3+]C(CO)C(=O)[O-],3.0,MTCFGRXMJLQNBG-UHFFFAOYSA-N,6857552.0,"This molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of serine. It is a tautomer of a serine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,[NH3+]C(CO)C(=O)[O-],
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][C][NH3+1],Cc1cccc(C)c1OCC(C)[NH3+],3.0,VLPIATFUUWWMKC-UHFFFAOYSA-O,,,,Cc1cccc(C)c1OCC(C)[NH3+],
+[N][#C][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1],N#Cc1cnn2cccnc12,3.0,RRHORVAOECWFPT-UHFFFAOYSA-N,,,CHEMBL503917,,187229.0
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],O=C([O-])C(=O)c1cccc(O)c1,3.0,NBDYDHVCTKPDRI-UHFFFAOYSA-M,,,,O=C([O-])C(=O)c1cccc(O)c1,
+[O][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=Branch2],O=C1NC(=O)C(=O)C(=O)N1,3.0,HIMXGTXNXJYFGB-UHFFFAOYSA-N,5781.0,"This molecule is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by oxo groups. It has a role as a hyperglycemic agent and a metabolite. It is functionally related to a barbituric acid.",CHEMBL1096009,,220396.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2],COc1ccccc1-c1ccc(C(=O)[O-])o1,3.0,CHWVDGYLKPLBES-UHFFFAOYSA-M,,,,COc1ccccc1-c1ccc(C(=O)[O-])o1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][P][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,3.0,CILYIEBUXJIHCO-UHFFFAOYSA-M,146681084.0,This molecule is the conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose.,,CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][Branch1][C][O][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][O],CC(O)C(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C1CCC[NH2+]1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C=O)CO,3.0,FGTCGIOXZRNLDL-UHFFFAOYSA-O,,,,CC(O)C(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C1CCC[NH2+]1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C=O)CO,
+[O][=C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][Branch1][C][O][=C][Ring1][#Branch2][O],O=C1OC(C(O)CO)C(O)=C1O,3.0,CIWBSHSKHKDKBQ-UHFFFAOYSA-N,54676860.0,This molecule is a natural product found in Pisum sativum and Hippophae with data available.,CHEMBL1161421,,222703.0
+[O][=C][Branch1][C][O-1][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O],O=C([O-])c1cnc(-c2ccccc2)[nH]1,3.0,XCAXKZJNJCKTQH-UHFFFAOYSA-M,6933354.0,"cid is 6933354,compound_name is 2-phenyl-1H-imidazole-5-carboxylate,cid_paras is 6933354,Molecular_Weight is 187.17,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 187.050752470,Monoisotopic_Mass is 187.050752470,Topological_Polar_Surface_Area is 68.8,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is -1,Complexity is 209,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1cnc(-c2ccccc2)[nH]1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],O=C([O-])c1cc2ccccc2o1,3.0,OFFSPAZVIVZPHU-UHFFFAOYSA-M,,,,O=C([O-])c1cc2ccccc2o1,
+[O][=C][Branch1][C][O-1][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][Ring2][Ring1][C][O][C][C][O][Ring1][=Branch1],O=C([O-])c1c(CN2C(=O)Cc3cc(Cl)ccc32)ccc2c1OCCO2,3.0,KBLBOZBAVQRJSU-UHFFFAOYSA-M,,,,O=C([O-])c1c(CN2C(=O)Cc3cc(Cl)ccc32)ccc2c1OCCO2,
+[O][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][Ring2][NH1][Ring1][#Branch2][C][C][C][Ring1][=Branch1],O=c1cc(C(F)(F)F)c2c([nH]1)CCC2,3.0,GSJGKNLMGQIWJH-UHFFFAOYSA-N,,,CHEMBL1233750,,
+[C][C][Branch1][C][O][C][O][C][Branch2][Branch1][#C][O][C][C][Branch2][Ring2][#Branch2][O][C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O],CC(O)C1OC(OC2C(OC3C(OC4C(O)C(O)OC(CO)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,3.0,AOHFQBGCCOUOCV-UHFFFAOYSA-N,51000416.0,"This molecule is a linear tetrasaccharide that consists of a 6-C-methyl-D-mannosyl residue at the non-reducing end and three D-mannosyl resides joined by sequential alpha-(1->2)-, alpha-(1->2)- and alpha-(1->3)-linkages. It is a deoxy oligosaccharide and a tetrasaccharide.",,CC(O)C1OC(OC2C(OC3C(OC4C(O)C(O)OC(CO)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,
+[C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],c1ccc2[nH]ncc2c1,3.0,BAXOFTOLAUCFNW-UHFFFAOYSA-N,9221.0,This molecule is an indazole. It is a tautomer of a 2H-indazole.,CHEMBL86795,,49867.0
+[O][C][C][O][C][Branch2][Branch1][#C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,3.0,LUEWUZLMQUOBSB-UHFFFAOYSA-N,870.0,This molecule is a natural product found in Aloe maculata and Hamamotoa singularis with data available.,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][Ring2][Ring1][Branch2][O],COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O,3.0,USJPBCYUZSGJII-UHFFFAOYSA-N,,,,COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O,
+[O][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2],O=C1NCc2ccc(Cl)cc21,3.0,VCEOKEOSVQLRNW-UHFFFAOYSA-N,,,CHEMBL2381486,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring1][Branch1][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,3.0,ZWJUGLBUMFWRAR-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(C)CC)C(=O)[O-],3.0,JSEIEUGQHSJPPV-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(C)CC)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,3.0,SQVRNKJHWKZAKO-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O],Cc1nc(=O)c2ccccc2[nH]1,3.0,FIEYHAAMDAPVCH-UHFFFAOYSA-N,135400457.0,"This molecule is a natural product found in Streptomyces pratensis, Bacillus cereus, and Streptomyces with data available.",CHEMBL395092,,145326.0
+[O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O],Oc1ccc(-n2ccnc2)cc1,3.0,CYKCUAPYWQDIKR-UHFFFAOYSA-N,,,CHEMBL275339,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],O=C([O-])c1cc2ccccc2o1,3.0,OFFSPAZVIVZPHU-UHFFFAOYSA-M,,,,O=C([O-])c1cc2ccccc2o1,
+[C][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Cc1[nH]ncc1-c1ccc(F)cc1,3.0,XUVCYVPANABQRL-UHFFFAOYSA-N,,,,Cc1[nH]ncc1-c1ccc(F)cc1,
+[N][#C][C][=C][Branch1][C][F][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][S][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],N#Cc1c(F)cc(O)cc1SCCS(=O)(=O)[O-],3.0,ZFJOGPQOJAOGAK-UHFFFAOYSA-M,,,,N#Cc1c(F)cc(O)cc1SCCS(=O)(=O)[O-],
+[Cl+1][C][C][Ring1][Ring1][Cl+1][C][Ring1][Ring1][C][Ring1][Branch1][C][Cl+2][Cl+2][Ring1][Ring1][C][Ring1][Ring1][Ring1][Branch1][Ring1][Ring2],[Cl+]1C2C13[Cl+]C3C21C23[Cl+2]4[Cl+2]2C413,3.01,OGGRIKAFUQDENE-UHFFFAOYSA-N,,,,[Cl+]1C2C13[Cl+]C3C21C23[Cl+2]4[Cl+2]2C413,
+[NH3+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]CCc1ccccc1,3.01,BHHGXPLMPWCGHP-UHFFFAOYSA-O,448751.0,This molecule is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 2-phenylethylamine.,,[NH3+]CCc1ccccc1,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(O)C1O,3.02,HOVAGTYPODGVJG-UHFFFAOYSA-N,2108.0,This molecule is a natural product found in Mazzaella membranacea with data available.,,COC1OC(CO)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])C(O)C(O)C(=O)[O-],3.02,FEWJPZIEWOKRBE-UHFFFAOYSA-L,3806114.0,"This molecule is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.",,O=C([O-])C(O)C(O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][NH1+1][Branch1][P][C][C][O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C],O=C([O-])C1CC[NH+](CCOc2ccc3[nH]ccc3c2)CC1,3.02,WEUOMMCSMCVWHD-UHFFFAOYSA-N,,,CHEMBL562164,,196740.0
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OC1COC(O)C(O)C1O,3.03,SRBFZHDQGSBBOR-UHFFFAOYSA-N,229.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL14343,,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(O)C1O,3.03,HOVAGTYPODGVJG-UHFFFAOYSA-N,2108.0,This molecule is a natural product found in Mazzaella membranacea with data available.,,COC1OC(CO)C(O)C(O)C1O,
+[O][C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,3.03,FYGDTMLNYKFZSV-UHFFFAOYSA-N,871.0,This molecule is an oligosaccharide.,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O],C[N+](C)(C)CCO,3.03,OEYIOHPDSNJKLS-UHFFFAOYSA-N,305.0,"This molecule is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.",CHEMBL920,,
+[NH3+1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1],[NH3+]CCc1c[nH]c2ccc(O)cc12,3.03,QZAYGJVTTNCVMB-UHFFFAOYSA-O,4048638.0,This molecule is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin.,,[NH3+]CCc1c[nH]c2ccc(O)cc12,
+[O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],OCc1ccc2c(c1)OCCO2,3.03,FFLHNBGNAWYMRH-UHFFFAOYSA-N,,,CHEMBL4582404,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,3.04,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][C][Branch1][C][C][C][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-],3.04,BTDCLAMBFWRCJZ-UHFFFAOYSA-O,,,,CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-],
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,3.04,OIRDTQYFTABQOQ-UHFFFAOYSA-N,191.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Strychnos staudtii, Fritillaria thunbergii, and other organisms with data available.",CHEMBL11909,,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COC1OC(CO)C(O)C(NC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(C)cc1,3.04,JAFWXWFXUIGQMJ-UHFFFAOYSA-N,,,,COC1OC(CO)C(O)C(NC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(C)cc1,
+[C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][N][C][=C][Ring1][=Branch1][N][=Ring1][O],Cc1cc(C)n2nc(N)cc2n1,3.04,JTTOBYJUZIFSFJ-UHFFFAOYSA-N,28063903.0,"cid is 28063903,compound_name is 5,7-Dimethylpyrazolo[1,5-a]pyrimidin-2-amine,cid_paras is 28063903,Molecular_Weight is 162.19,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 162.090546336,Monoisotopic_Mass is 162.090546336,Topological_Polar_Surface_Area is 56.2,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 172.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1916048,,338593.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccccc1,3.04,YXFVVABEGXRONW-UHFFFAOYSA-N,1140.0,"This molecule is a clear, colorless liquid with a distinctive smell. This molecule occurs naturally in crude oil and in the tolu tree. It is also produced in the process of making gasoline and other fuels from crude oil and making coke from coal. This molecule is used in making paints, paint thinners, fingernail polish, lacquers, adhesives, and rubber and in some printing and leather tanning processes., This molecule appears as a clear colorless liquid with a characteristic aromatic odor. Flash point 40 °F. Less dense than water (7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. May be toxic by inhalation, ingestion or skin contact. Used in aviation and automotive fuels, as a solvent, and to make other chemicals., This molecule is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes., This molecule is a colorless, liquid that is immiscible in water. It is a mono-substituted benzene derivative used in veterinary medicine as a treatment for various parasites in dogs and cats., This molecule is added to gasoline, used to produce benzene, and used as a solvent. Exposure to toluene may occur from breathing ambient or indoor air affected by such sources. The central nervous system (CNS) is the primary target organ for toluene toxicity in both humans and animals for acute (short-term) and chronic (long-term) exposures. CNS dysfunction and narcosis have been frequently observed in humans acutely exposed to elevated airborne levels of toluene; symptoms include fatigue, sleepiness, headaches, and nausea. CNS depression has been reported to occur in chronic abusers exposed to high levels of toluene. Chronic inhalation exposure of humans to toluene also causes irritation of the upper respiratory tract and eyes, sore throat, dizziness, and headache. Human studies have reported developmental effects, such as CNS dysfunction, attention deficits, and minor craniofacial and limb anomalies, in the children of pregnant women exposed to high levels of toluene or mixed solvents by inhalation. EPA has concluded that that there is inadequate information to assess the carcinogenic potential of toluene., This molecule is an aromatic hydrocarbon composed of a benzene ring linked to one methyl group. This molecule is used a solvent or as a chemical intermediate in various industrial applications. Rapid inhalation of high concentrations of toluene can cause severe neurological complications., This molecule is a natural product found in Vitis rotundifolia, Psidium guajava, and other organisms with data available., This molecule is found in allspice. This molecule is isolated from distilled tolu balsam (Myroxylon balsamum). Minor constituent of lime oil (Citrus aurantifolia).This molecule, formerly known as toluol, is a clear, water-insoluble liquid with the typical smell of paint thinners. It is an aromatic hydrocarbon that is widely used as an industrial feedstock and as a solvent. (Wikipedia). This molecule has been shown to exhibit beta-oxidant, depressant, hepatoprotective, anesthetic and neurotransmitter functions (A7693, A7694, A7695, A7696, A7697).",CHEMBL9113,,
+[O][=C][NH1][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=c1[nH]cnc2ccccc12,3.04,QMNUDYFKZYBWQX-UHFFFAOYSA-N,135408753.0,This molecule is a member of quinazolines.,CHEMBL266540,,563.0
+[C][C][=Branch1][C][=O][N][C][Branch1][N][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC(CCC(=O)C(=O)[O-])C(O)C(O)C(O)CO,3.05,HWTGNSKUIIUDOU-UHFFFAOYSA-M,,,,CC(=O)NC(CCC(=O)C(=O)[O-])C(O)C(O)C(O)CO,
+[C][C][C][Branch1][C][C][C][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][Branch1][C][C][=O],CCC(C)C(C=O)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(C)=O,3.05,BUAXRSDQNKUBMK-UHFFFAOYSA-N,23585883.0,"cid is 23585883,compound_name is Ac-Asn-Pro-Ile-al,cid_paras is 23585883,Molecular_Weight is 368.4,XLogP3 is -0.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 9,Exact_Mass is 368.20597001,Monoisotopic_Mass is 368.20597001,Topological_Polar_Surface_Area is 139,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 565.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(C)C(C=O)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(C)=O,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][F],O=C([O-])CCC(=O)CF,3.05,MBVLGMJBSFUHKW-UHFFFAOYSA-M,,,,O=C([O-])CCC(=O)CF,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,3.05,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],Nc1ccc2ccccc2n1,3.05,GCMNJUJAKQGROZ-UHFFFAOYSA-N,11379.0,This molecule is an aminoquinoline.,CHEMBL61236,,30464.0
+[O][=C][Branch1][C][O-1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O],O=C([O-])c1cnn(-c2ccccc2)c1,3.05,ZROILLPDIUNLSE-UHFFFAOYSA-M,,,,O=C([O-])c1cnn(-c2ccccc2)c1,
+[O][=C][Branch1][C][O-1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],O=C([O-])C1COc2ccccc2O1,3.05,HMBHAQMOBKLWRX-UHFFFAOYSA-M,,,,O=C([O-])C1COc2ccccc2O1,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2],O=C([O-])C1=CC(O)C(O)C(O)C1,3.05,JXOHGGNKMLTUBP-UHFFFAOYSA-M,21872888.0,"cid is 21872888,compound_name is 3,4,5-Trihydroxycyclohexene-1-carboxylate,cid_paras is 21872888,Molecular_Weight is 173.14,XLogP3 is -1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 173.04499838,Monoisotopic_Mass is 173.04499838,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 216.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C1=CC(O)C(O)C(O)C1,
+[C][C][C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],CCCCOc1ccc2cc(S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-])ccc2c1,3.06,UAGYXJBYAFGRFR-UHFFFAOYSA-L,,,,CCCCOc1ccc2cc(S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-])ccc2c1,
+[C][S][C][C][C][Branch2][#Branch2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],3.06,XHWDVRRNQHMAPE-UHFFFAOYSA-P,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],
+[NH3+1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],[NH3+]CCc1c[nH]c2ccccc12,3.06,APJYDQYYACXCRM-UHFFFAOYSA-O,3985862.0,"This molecule is an ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is an ammonium ion derivative and a primary ammonium ion. It is a conjugate acid of a tryptamine.",,[NH3+]CCc1c[nH]c2ccccc12,
+[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1],Nc1nc2ccccc2nc1N1CCCC1,3.06,LWWDIFFPFOZSSB-UHFFFAOYSA-N,,,CHEMBL1232596,,228874.0
+[NH3+1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],[NH3+]CCc1c[nH]c2ccccc12,3.06,APJYDQYYACXCRM-UHFFFAOYSA-O,3985862.0,"This molecule is an ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is an ammonium ion derivative and a primary ammonium ion. It is a conjugate acid of a tryptamine.",,[NH3+]CCc1c[nH]c2ccccc12,
+[N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],NC(=[NH2+])Nc1ccc(C(=O)[O-])cc1,3.06,SXTSBZBQQRIYCU-UHFFFAOYSA-N,159772.0,This molecule is benzoic acid substituted at the para position by a guanidino group. It is a member of guanidines and a member of benzoic acids.,CHEMBL20767,,
+[C][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],Cc1ccc2[nH]cc(C[NH+]3CCC(NC(=O)C([NH3+])Cc4c[nH]c5ccccc45)CC3)c2c1,3.06,HAGXHOXTZOWANA-UHFFFAOYSA-P,,,,Cc1ccc2[nH]cc(C[NH+]3CCC(NC(=O)C([NH3+])Cc4c[nH]c5ccccc45)CC3)c2c1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)[O-],3.07,MUBZPKHOEPUJKR-UHFFFAOYSA-L,71081.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is an oxalate and a dicarboxylic acid dianion. It is a conjugate base of an oxalate(1-).,,O=C([O-])C(=O)[O-],
+[NH3+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Ring1][#Branch1],[NH3+]C1(C(=O)[O-])CCC1,3.08,FVTVMQPGKVHSEY-UHFFFAOYSA-N,40469936.0,"CID is 40469936,compound_name is Aminocyclobutanecarboxylic acid (ACBC),cid_paras is 40469936,Molecular_Weight is 115.13,XLogP3 is -2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 115.06332853,Monoisotopic_Mass is 115.06332853,Topological_Polar_Surface_Area is 67.8,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 112.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL131244,,78610.0
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(O)c1ccccc1,3.09,IWYDHOAUDWTVEP-UHFFFAOYSA-M,3839223.0,This molecule is a hydroxy monocarboxylic acid anion. It is functionally related to an acetate. It is a conjugate base of a mandelic acid.,,O=C([O-])C(O)c1ccccc1,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,3.09,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(OCc1ccccc1)c1cccnc1,3.09,KVYGGMBOZFWZBQ-UHFFFAOYSA-N,7191.0,This molecule is a benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. It has a role as a vasodilator agent. It is functionally related to a nicotinic acid.,CHEMBL209744,,
+[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][O],CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,3.1,DACUJXBUANTBKE-UHFFFAOYSA-N,,,CHEMBL144613,,
+[O][=C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring1][S],O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,3.1,DRTQHJPVMGBUCF-UHFFFAOYSA-N,1177.0,This molecule is a pyrimidine nucleoside.,CHEMBL68846,,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][O],O=C([O-])C(O)C(O)C(O)C(=O)NO,3.1,DMGBHBFPSRKPBV-UHFFFAOYSA-M,,,,O=C([O-])C(O)C(O)C(O)C(=O)NO,
+[C][N][C][=N][C][=C][Branch1][C][N][N][=C][N+1][Branch1][C][C][=C][Ring1][Branch2][Ring1][O],Cn1cnc2c(N)nc[n+](C)c21,3.1,YXTNRNJPEDJTNF-UHFFFAOYSA-O,,,,Cn1cnc2c(N)nc[n+](C)c21,
+[C][=N][C][=N][C][=N+1][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][NH1][Ring1][N],c1nc2nc[n+]3cc[nH]c3c2[nH]1,3.1,JTYYWRGQUFNWDA-UHFFFAOYSA-O,,,,c1nc2nc[n+]3cc[nH]c3c2[nH]1,
+[C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccccc1,3.1,UHOVQNZJYSORNB-UHFFFAOYSA-N,241.0,"This molecule is a colorless liquid with a sweet odor. It evaporates into the air very quickly and dissolves slightly in water. It is highly flammable and is formed from both natural processes and human activities. This molecule is widely used in the United States; it ranks in the top 20 chemicals for production volume. Some industries use benzene to make other chemicals which are used to make plastics, resins, and nylon and synthetic fibers. This molecule is also used to make some types of rubbers, lubricants, dyes, detergents, drugs, and pesticides. Natural sources of benzene include volcanoes and forest fires. This molecule is also a natural part of crude oil, gasoline, and cigarette smoke., This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point less than 0 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. This molecule is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes., This molecule is found in the air from emissions from burning coal and oil, gasoline service stations, and motor vehicle exhaust. Acute (short-term) inhalation exposure of humans to benzene may cause drowsiness, dizziness, headaches, as well as eye, skin, and respiratory tract irritation, and, at high levels, unconsciousness. Chronic (long-term) inhalation exposure has caused various disorders in the blood, including reduced numbers of red blood cells and aplastic anemia, in occupational settings. Reproductive effects have been reported for women exposed by inhalation to high levels, and adverse effects on the developing fetus have been observed in animal tests. Increased incidence of leukemia (cancer of the tissues that form white blood cells) have been observed in humans occupationally exposed to benzene. EPA has classified benzene as known human carcinogen for all routes of exposure., This molecule is a clear, colorless, highly flammable and volatile, liquid aromatic hydrocarbon with a gasoline-like odor. This molecule is found in crude oils and as a by-product of oil-refining processes. In industry benzene is used as a solvent, as a chemical intermediate, and is used in the synthesis of numerous chemicals. Exposure to this substance causes neurological symptoms and affects the bone marrow causing aplastic anemia, excessive bleeding and damage to the immune system. This molecule is a known human carcinogen and is linked to an increased risk of developing lymphatic and hematopoietic cancers, acute myelogenous leukemia, as well as chronic lymphocytic leukemia. (NCI05), This molecule is a natural product found in Swertia japonica, Juglans nigra, and other organisms with data available., This molecule is a toxic, volatile, flammable liquid hydrocarbon biproduct of coal distillation. Chronic benzene exposure produces hematotoxicity, bone marrow dysplasia (Displasia is a pre-neoplastic or pre-cancerous change). (A7669). It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. This molecule causes central nervous system damage acutely and is carcinogenic. It was formerly used as parasiticide.",CHEMBL277500,,5806.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],CCN(CC)C(=O)c1ccc(O)c(OC)c1,3.1,BQJODPIMMWWMFC-UHFFFAOYSA-N,9363.0,"This molecule is phenol substituted at C-2 and C-4 by a methoxy group and an N,N-diethylaminocarbonyl group respectively. A respiratory stimulant drug related to nikethamide, it has now fallen largely into disuse. It is a member of phenols and a member of methoxybenzenes.",CHEMBL1229908,,
+[C][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC([NH3+])Cc1ccc(O)cc1,3.1,GIKNHHRFLCDOEU-UHFFFAOYSA-O,,,,CC([NH3+])Cc1ccc(O)cc1,
+[F][C][Branch1][C][F][O][C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F],FC(F)OC(Cl)C(F)(F)F,3.1,PIWKPBJCKXDKJR-UHFFFAOYSA-N,3763.0,This molecule is a commonly used inhalational anesthetic and has an excellent safety record. This molecule has been linked to rare instances of severe acute liver injury resembling halothane induced liver injury in small case series and individual case reports.,CHEMBL1256,,
+[C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O],CC(NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C)C(C)O,3.1,LTROUYLFRJHSDT-UHFFFAOYSA-Q,,,,CC(NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C)C(C)O,
+[C][O][C][=C][C][=C][Branch2][Ring2][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1][O][C][O][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring2][C],COc1ccc(CNC(=O)c2cc3c(cc2C[NH+](C)Cc2cccc(OC)c2C(=O)[O-])OCO3)cc1,3.1,ROSKQERDRZMWLB-UHFFFAOYSA-N,,,,COc1ccc(CNC(=O)c2cc3c(cc2C[NH+](C)Cc2cccc(OC)c2C(=O)[O-])OCO3)cc1,
+[C][C][Branch1][C][C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],3.1,KRFILFTXOFVKNS-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],
+[C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][S],CC1CCCC(C(=O)[O-])N1C(=O)CCS,3.1,UHIOKYGCFGNNCU-UHFFFAOYSA-M,,,,CC1CCCC(C(=O)[O-])N1C(=O)CCS,
+[C][C][C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC(C)C)C(=O)[O-])C(C)C,3.1,NYNRBSXKXFIQIH-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC(C)C)C(=O)[O-])C(C)C,
+[O][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],O=CC=Cc1ccc(O)cc1O,3.11,JSWDOTNOMWCDJW-UHFFFAOYSA-N,148119347.0,"cid is 148119347,compound_name is (Z)-3-(2,4-dihydroxyphenyl)prop-2-enal,cid_paras is 148119347,Molecular_Weight is 164.16,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 164.047344113,Monoisotopic_Mass is 164.047344113,Topological_Polar_Surface_Area is 57.5,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 177.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=CC=Cc1ccc(O)cc1O,
+[O][=C][Branch1][C][O-1][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C([O-])CCCc1c[nH]c2ccccc12,3.11,JTEDVYBZBROSJT-UHFFFAOYSA-M,3702659.0,"This molecule is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-butyric acid, arising from the deprotonation of the carboxy group. It is a conjugate base of an indole-3-butyric acid.",,O=C([O-])CCCc1c[nH]c2ccccc12,
+[C][C][Branch1][C][O][C][Branch2][=Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=C][C][C][C][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(=[NH2+])N(C)C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)[O-],3.11,WOMQPGMMNLQEBG-UHFFFAOYSA-O,,,,CC(O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(=[NH2+])N(C)C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)[O-],
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=C][Branch1][C][S][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],O=[N+]([O-])c1ccc(NN=C(S)Nc2ccc(F)cc2)c([N+](=O)[O-])c1,3.11,XAWWYTYFOCONCK-UHFFFAOYSA-N,,,,O=[N+]([O-])c1ccc(NN=C(S)Nc2ccc(F)cc2)c([N+](=O)[O-])c1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])c1ccccc1C(=O)[O-],3.11,XNGIFLGASWRNHJ-UHFFFAOYSA-L,181977.0,This molecule is a phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid. It has a role as a human xenobiotic metabolite. It is a dicarboxylic acid dianion and a phthalate. It is a conjugate base of a phthalate(1-).,,O=C([O-])c1ccccc1C(=O)[O-],
+[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][O],Nc1nc2cc(Cl)ccc2n1CCCO,3.11,NSMVCZCLMLZSOB-UHFFFAOYSA-N,,,CHEMBL1221922,,227735.0
+[C][N][C][=N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][S][Ring1][=N],CNc1nc2ccc(NC(C)=O)cc2s1,3.11,YPYAGNMJHWIZMQ-UHFFFAOYSA-N,,,CHEMBL2058997,,355617.0
+[C][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O][C][=C][Ring1][#C][S][Ring2][Ring1][C],Cc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1,3.11,OVXHZNUBLPBIEB-UHFFFAOYSA-N,,,CHEMBL2059004,,355624.0
+[C][C][C][C][C][C][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCCCCCCCCOC1OC(CO)C(O)C(O)C1O,3.11,QFAPUKLCALRPLH-UHFFFAOYSA-N,24802417.0,"cid is 24802417,compound_name is N-Nonyl-beta-D-glucopyranoside,cid_paras is 24802417,Molecular_Weight is 306.39,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 10,Exact_Mass is 306.20423867,Monoisotopic_Mass is 306.20423867,Topological_Polar_Surface_Area is 99.4,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 263.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCCOC1OC(CO)C(O)C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C],CCC(C)C(C=O)NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])C(C)C,3.12,DTUKTZPVZYDBKM-UHFFFAOYSA-N,,,,CCC(C)C(C=O)NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])C(C)C,
+[C][S][C][C][C][Branch2][#Branch2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],3.12,XHWDVRRNQHMAPE-UHFFFAOYSA-P,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],
+[C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],CC(O)C(C)(O)C(=O)[O-],3.12,AOWPAWLEXIYETE-UHFFFAOYSA-M,152753654.0,"cid is 152753654,compound_name is 2,3-Dihydroxy-2-methylbutanoate,cid_paras is 152753654,Molecular_Weight is 133.12,XLogP3 is -0.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 133.05008376,Monoisotopic_Mass is 133.05008376,Topological_Polar_Surface_Area is 80.6,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is -1,Complexity is 117.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(O)C(C)(O)C(=O)[O-],
+[NH3+1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],[NH3+]CCCCCC(=O)NC1Cc2ccccc2C1Cc1ccc2c(c1C(=O)[O-])OCO2,3.12,SSXWUTMSZZTPIE-UHFFFAOYSA-N,,,,[NH3+]CCCCCC(=O)NC1Cc2ccccc2C1Cc1ccc2c(c1C(=O)[O-])OCO2,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(O)OC(CO)C(O)C1O,3.13,OVRNDRQMDRJTHS-UHFFFAOYSA-N,899.0,This molecule is a N-acyl-hexosamine.,CHEMBL83479,,
+[O][=C][Branch1][C][O-1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C([O-])CCc1nc2ccccc2[nH]1,3.13,XYWJNTOURDMTPI-UHFFFAOYSA-M,4739543.0,"cid is 4739543,compound_name is 3-(1H-benzimidazol-2-yl)propanoate,cid_paras is 4739543,Molecular_Weight is 189.19,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 189.066402534,Monoisotopic_Mass is 189.066402534,Topological_Polar_Surface_Area is 68.8,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is -1,Complexity is 215,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CCc1nc2ccccc2[nH]1,
+[O][C][C][Branch1][=C][NH2+1][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],OCC([NH2+]CC1[NH2+]CC(O)C1O)c1ccccc1,3.14,OGMKEJTXCCFISS-UHFFFAOYSA-P,,,,OCC([NH2+]CC1[NH2+]CC(O)C1O)c1ccccc1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO,3.14,ARAIBEBZBOPLMB-UHFFFAOYSA-N,,,,CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][Ring1][O],O=C([O-])c1cc(-c2ccccn2)n[nH]1,3.14,SJBWHTBPIJXUFP-UHFFFAOYSA-M,,,,O=C([O-])c1cc(-c2ccccn2)n[nH]1,
+[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],Nc1nc2ccccc2s1,3.14,UHGULLIUJBCTEF-UHFFFAOYSA-N,8706.0,"This molecule is an odorless gray to white powder. (NTP, 1992)",CHEMBL329785,,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][N][=N][NH1][N+1][=Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nn[nH][n+]21,3.15,UCJXQRFJERKPOZ-UHFFFAOYSA-O,23585838.0,"cid is 23585838,compound_name is (5R,6R,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydro-3H-tetrazolo[1,5-a]pyridin-4-ium-6,7,8-triol,cid_paras is 23585838,Molecular_Weight is 203.18,XLogP3 is -2.3,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 1,Exact_Mass is 203.07802984,Monoisotopic_Mass is 203.07802984,Topological_Polar_Surface_Area is 126,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 1,Complexity is 218.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,OCC1C(O)C(O)C(O)c2nn[nH][n+]21,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][Ring2][Ring1][C],O=[N+]([O-])c1cccc(OC2OC(CO)C(O)C(O)C2O)c1,3.15,VCCMGHVCRFMITI-UHFFFAOYSA-N,24802392.0,"cid is 24802392,compound_name is (3S,4R,6S)-2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol,cid_paras is 24802392,Molecular_Weight is 301.25,XLogP3 is -0.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 3,Exact_Mass is 301.07976644,Monoisotopic_Mass is 301.07976644,Topological_Polar_Surface_Area is 145,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 362.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=[N+]([O-])c1cccc(OC2OC(CO)C(O)C(O)C2O)c1,
+[C][C][C][C][C][C][C][C][NH2+1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O],CCCCCCCC[NH2+]CC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(N)=O,3.15,WFSISVVYDRPDQV-UHFFFAOYSA-O,,,,CCCCCCCC[NH2+]CC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(N)=O,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][N][=N][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nnnn21,3.15,UCJXQRFJERKPOZ-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nnnn21,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][N][=N][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nnnn21,3.15,UCJXQRFJERKPOZ-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nnnn21,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][N][=N][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nnnn21,3.15,UCJXQRFJERKPOZ-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nnnn21,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,3.15,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],Nc1ncnc2[nH]cnc12,3.15,GFFGJBXGBJISGV-UHFFFAOYSA-N,190.0,"This molecule is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine.",CHEMBL226345,,
+[C][C][C][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2],CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,3.15,WYZWZEOGROVVHK-UHFFFAOYSA-N,5033.0,This molecule is a macrocyclic antifungal antibiotic that inhibits signal-dependent transcriptional activation and induces differentiation in leukemia. (NCI),CHEMBL3972342,,
+[NH3+1][C][Branch2][Ring1][Branch2][C][C][C][Branch1][C][O][NH2+1][C][Branch1][Ring1][C][S][C][Branch1][C][O][NH2+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(O)[NH2+]C(CS)C(O)[NH2+]CC(=O)[O-])C(=O)[O-],3.15,NVGSHTILBZTADJ-UHFFFAOYSA-O,,,,[NH3+]C(CCC(O)[NH2+]C(CS)C(O)[NH2+]CC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],O=C([O-])C1COc2ccccc2O1,3.15,HMBHAQMOBKLWRX-UHFFFAOYSA-M,,,,O=C([O-])C1COc2ccccc2O1,
+[C][C][=N][N][Branch1][C][C][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Ring1][N][=Ring1][Branch2],Cc1nn(C)c2sc(C(=O)[O-])cc12,3.15,QRANSYHQSVJLHX-UHFFFAOYSA-M,6932108.0,"cid is 6932108,compound_name is 1,3-Dimethylthieno[2,3-c]pyrazole-5-carboxylate,cid_paras is 6932108,Molecular_Weight is 195.22,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 195.02282364,Monoisotopic_Mass is 195.02282364,Topological_Polar_Surface_Area is 86.2,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -1,Complexity is 231,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1nn(C)c2sc(C(=O)[O-])cc12,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][=N],O=C([O-])c1ccc(-c2ccc(F)c(Cl)c2)o1,3.15,MGUVQRGVUWXOGD-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2ccc(F)c(Cl)c2)o1,
+[NH3+1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1],[NH3+]CCc1c[nH]c2ccc(O)cc12,3.16,QZAYGJVTTNCVMB-UHFFFAOYSA-O,4048638.0,This molecule is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin.,,[NH3+]CCc1c[nH]c2ccc(O)cc12,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][NH1][Ring1][Branch1],O=C([O-])c1ccc[nH]1,3.16,WRHZVMBBRYBTKZ-UHFFFAOYSA-M,3330246.0,This molecule is a pyrrolecarboxylate. It is a conjugate base of a pyrrole-2-carboxylic acid.,,O=C([O-])c1ccc[nH]1,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][N],CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,3.16,APIXJSLKIYYUKG-UHFFFAOYSA-N,3758.0,This molecule is a 3-isobutyl-1-methylxanthine. It is functionally related to a 9H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-7H-xanthine.,CHEMBL275084,,
+[O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Oc1ccnc2ccccc12,3.16,PMZDQRJGMBOQBF-UHFFFAOYSA-N,69141.0,"This molecule is a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a tautomer of a quinolin-4-ol.",CHEMBL1232567,,
+[C][N+1][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C],C[N+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,3.16,MOFWZSVBZGBGFQ-UHFFFAOYSA-N,,,,C[N+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=c1c2ccccc2ncn1-c1ccccc1,3.16,WAIHFZPSLVDBRV-UHFFFAOYSA-N,,,CHEMBL5440525,,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(O)(c1ccccc1)c1ccccc1,3.17,UKXSKSHDVLQNKG-UHFFFAOYSA-M,,,,O=C([O-])C(O)(c1ccccc1)c1ccccc1,
+[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][Branch1][C][C][=O],CCC(CC)C(=O)Nc1cc(C(=O)[O-])ccc1NC(C)=O,3.18,USKXJFHTBQWXCS-UHFFFAOYSA-M,,,,CCC(CC)C(=O)Nc1cc(C(=O)[O-])ccc1NC(C)=O,
+[NH3+1][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],3.18,RWSXRVCMGQZWBV-UHFFFAOYSA-M,7048684.0,"This molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.",,[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][C][C][=C][C][Branch1][Ring2][C][C][NH3+1][=C][C][=C][Ring1][=Branch2][O],CCc1cc(CC[NH3+])ccc1O,3.18,LDAFQVRTSOETPE-UHFFFAOYSA-O,,,,CCc1cc(CC[NH3+])ccc1O,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2],CCOC(=O)c1ccc2nc(N)sc2c1,3.18,VYJSGJXWKSDUSG-UHFFFAOYSA-N,,,CHEMBL95874,,
+[O][=C][C][C][C][C][NH2+1][Ring1][Branch1],O=CC1CCC[NH2+]1,3.19,JIDDDPVQQUHACU-UHFFFAOYSA-O,,,,O=CC1CCC[NH2+]1,
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=N][NH1][C][=Ring1][=N][C][C][=C][Ring2][Ring1][Ring2],COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,3.19,GSBFARPNIZUMHA-UHFFFAOYSA-N,764764.0,"CID is 764764,compound_name is 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol,cid_paras is 764764,Molecular_Weight is 296.32,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 296.11609238,Monoisotopic_Mass is 296.11609238,Topological_Polar_Surface_Area is 78.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 360.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL192894,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring1][Branch1][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,3.19,ZWJUGLBUMFWRAR-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,3.2,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C([O-])c1ccnc(C(=O)[O-])c1,3.2,MJIVRKPEXXHNJT-UHFFFAOYSA-L,6950550.0,This molecule is a pyridinedicarboxylate. It is a conjugate base of a lutidinate(1-).,,O=C([O-])c1ccnc(C(=O)[O-])c1,
+[C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][C][Ring1][Branch2][=C][Ring1][N],Cc1ccc2cc(C(=O)[O-])[nH]c2c1,3.2,ZKGSVVHFMZASJS-UHFFFAOYSA-M,7022965.0,"cid is 7022965,compound_name is 6-methyl-1H-indole-2-carboxylate,cid_paras is 7022965,Molecular_Weight is 174.18,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 174.055503498,Monoisotopic_Mass is 174.055503498,Topological_Polar_Surface_Area is 55.9,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -1,Complexity is 212,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccc2cc(C(=O)[O-])[nH]c2c1,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)C(=O)[O-],3.2,BJEPYKJPYRNKOW-UHFFFAOYSA-L,160434.0,This molecule is a C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and a malate. It is functionally related to a succinate(2-). It is a conjugate base of a malic acid.,,O=C([O-])CC(O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],3.2,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ncccc1OCc1ccccc1,3.21,NMCBWICNRJLKKM-UHFFFAOYSA-N,,,CHEMBL194009,,
+[N][C][=N][C][=N][C][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][=C][Ring1][P][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1],Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,3.22,JOAQINSXLLMRCV-UHFFFAOYSA-M,135510645.0,"This molecule is a pteroate and a member of pteroates. It is a conjugate base of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate.",,Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,
+[O][C][C][N][C][=Branch1][Ring1][=N][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1NC(=NO)C(O)C(O)C1O,3.22,VBXHGXTYZGYTQG-UHFFFAOYSA-N,,,,OCC1NC(=NO)C(O)C(O)C1O,
+[O][C][C][NH1+1][=C][Branch1][Ring1][N][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1[NH+]=C(NO)C(O)C(O)C1O,3.22,VBXHGXTYZGYTQG-UHFFFAOYSA-O,,,,OCC1[NH+]=C(NO)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],3.22,IHLIDLSAROBZIJ-UHFFFAOYSA-M,,,,CC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,3.22,XUFXOAAUWZOOIT-UHFFFAOYSA-O,86583399.0,This molecule is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O,3.22,BSGXCTAPWZZSCP-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O,
+[O][C][C][Branch1][C][F][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1(F)OCC(O)C(O)C1O,3.22,JZYFGOJLDZEICM-UHFFFAOYSA-N,,,,OCC1(F)OCC(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCc1ccccc1,3.22,XMIIGOLPHOKFCH-UHFFFAOYSA-M,4740700.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a 3-phenylpropionic acid.",,O=C([O-])CCc1ccccc1,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(O)C1O,3.22,HOVAGTYPODGVJG-UHFFFAOYSA-N,2108.0,This molecule is a natural product found in Mazzaella membranacea with data available.,,COC1OC(CO)C(O)C(O)C1O,
+[O][C][C][O][C][C][Branch1][C][O][C][Ring1][#Branch1][O],OC1COCC(O)C1O,3.22,QXAMTEJJAZOINB-UHFFFAOYSA-N,14057261.0,"CID is 14057261,compound_name is 1,5-Anhydro-D-xylitol,cid_paras is 14057261,Molecular_Weight is 134.13,XLogP3 is -2.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 134.0579088,Monoisotopic_Mass is 134.0579088,Topological_Polar_Surface_Area is 69.9,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 85.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,OC1COCC(O)C1O,
+[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][Cl][NH1][C][=Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O],Cn1c(=O)c2nc(Cl)[nH]c2n(C)c1=O,3.22,RYIGNEOBDRVTHA-UHFFFAOYSA-N,10661.0,"This molecule is 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. It has a role as a central nervous system stimulant. It is a member of purines and an organochlorine compound. It is a conjugate acid of an This molecule(1-).",CHEMBL88611,,
+[C][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,3.22,BYPFEZZEUUWMEJ-UHFFFAOYSA-N,4740.0,"This molecule is a xanthine derivative that decreases the viscosity of blood and is used to treat symptoms of intermittent claudication due to peripheral vascular disease. This molecule has not been associated with serum enzyme elevations during therapy, but in several isolated case reports has been linked to clinically apparent liver injury.",CHEMBL628,,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,3.22,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=N][C][Ring1][#Branch2],Cc1ncc2c(n1)N(C)C(=O)C(=N)C2,3.22,HBSJLKSGJIDCGF-UHFFFAOYSA-N,,,,Cc1ncc2c(n1)N(C)C(=O)C(=N)C2,
+[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C],Cc1cc2c(cc1N)n(C)c(=O)n2C,3.22,DHPXTEFKFUCWDK-UHFFFAOYSA-N,,,CHEMBL2335381,,380161.0
+[C][NH1+1][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],C[NH+](Cc1ccccc1C(=O)NCC1CCCCC1)Cc1ccc2c(c1C(=O)[O-])OCO2,3.23,STKSSLWZOAVRQS-UHFFFAOYSA-N,,,,C[NH+](Cc1ccccc1C(=O)NCC1CCCCC1)Cc1ccc2c(c1C(=O)[O-])OCO2,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=[N+]([O-])c1cccc2ncccc12,3.23,NDDZXHOCOKCNBM-UHFFFAOYSA-N,,,CHEMBL164449,,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][N],CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,3.24,APIXJSLKIYYUKG-UHFFFAOYSA-N,3758.0,This molecule is a 3-isobutyl-1-methylxanthine. It is functionally related to a 9H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-7H-xanthine.,CHEMBL275084,,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,3.24,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],COC(=O)C([NH3+])Cc1c[nH]c2ccccc12,3.24,KCUNTYMNJVXYKZ-UHFFFAOYSA-O,,,,COC(=O)C([NH3+])Cc1c[nH]c2ccccc12,
+[O][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Ring1][#Branch2],O=C1Cc2ccc(Br)cc2N1,3.24,JARRYVQFBQVOBE-UHFFFAOYSA-N,,,CHEMBL2381492,,385355.0
+[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],Cc1cccc(-n2nc(C(=O)[O-])cc2-c2ccccc2)c1,3.24,XDKDJRWOHMIRGN-UHFFFAOYSA-M,,,,Cc1cccc(-n2nc(C(=O)[O-])cc2-c2ccccc2)c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,3.25,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[O][=N+1][Branch1][C][O-1][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2],O=[N+]([O-])c1ccc2n[nH]cc2c1,3.25,WSGURAYTCUVDQL-UHFFFAOYSA-N,,,CHEMBL165372,,
+[O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][NH1][Ring1][O],O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,3.26,LEHOTFFKMJEONL-UHFFFAOYSA-N,1175.0,"This molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.",CHEMBL792,,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O],COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(C)=O,3.26,IYJMKTZAMJWCQH-UHFFFAOYSA-N,,,,COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(C)=O,
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],O=C(c1ccc(O)cc1)N1CCOCC1,3.26,GJHYHTYGGHFYNN-UHFFFAOYSA-N,,,,O=C(c1ccc(O)cc1)N1CCOCC1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO,3.26,GKHDMBQTTHCDCR-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[O][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],OC(O)(C(F)(F)F)C(F)(F)F,3.26,AKVXSYUWYXOLMY-UHFFFAOYSA-N,69617.0,This molecule appears as a colorless liquid with a acetone-like odor. Toxic by inhalation. Nonflammable. Emits toxic fumes when heated to high temperatures. Heavier than air. Used as an intermediate in organic synthesis.,CHEMBL84242,,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=C][N][=N][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2cnnn21,3.27,QTNWFPNNMUCBLD-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2cnnn21,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][O][C][S][C][C][C][Branch1][C][O][C][O][C][Branch1][C][O][C][Ring1][=C][O],Nc1ncnc2c1ncn2C1OC(CSCCC(O)CO)C(O)C1O,3.27,QSBLNOGMFRGVGL-UHFFFAOYSA-N,,,,Nc1ncnc2c1ncn2C1OC(CSCCC(O)CO)C(O)C1O,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)[O-],3.27,FFEARJCKVFRZRR-UHFFFAOYSA-N,876.0,"This molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It is functionally related to a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.",CHEMBL274119,,
+[N][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N][C][Ring1][O][=C][Ring1][#C],Nc1ccc2cc3ccc(N)cc3nc2c1,3.28,WDVSHHCDHLJJJR-UHFFFAOYSA-N,7099.0,"This molecule is an aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds. It has a role as an antiseptic drug, a carcinogenic agent, an antibacterial agent, a chromophore and an intercalator. It is a conjugate base of a This molecule(1+).",CHEMBL55400,,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][N][=C][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C(Nc1ccc(Cl)cc1)ON=C1NC(CO)C(O)C(O)C1O,3.28,TZXVKBJPSZOBNV-UHFFFAOYSA-N,,,,O=C(Nc1ccc(Cl)cc1)ON=C1NC(CO)C(O)C(O)C1O,
+[O][C][C][O][C][Branch2][Ring1][O][N][C][=Branch1][C][=S][N][=N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch2][O],OCC1OC(NC(=S)N=NCc2ccc(C(F)(F)F)cc2)C(O)C(O)C1O,3.28,NACAGFVWHCVMCR-UHFFFAOYSA-N,,,,OCC1OC(NC(=S)N=NCc2ccc(C(F)(F)F)cc2)C(O)C(O)C1O,
+[C][=C][C][NH1+1][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],C=CC[NH+](Cc1ccccc1C(=O)NCc1ccccc1)Cc1ccc2c(c1C(=O)[O-])OCO2,3.28,GNIJPYFYNUUVOY-UHFFFAOYSA-N,,,,C=CC[NH+](Cc1ccccc1C(=O)NCc1ccccc1)Cc1ccc2c(c1C(=O)[O-])OCO2,
+[O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],OCc1cccc(Oc2ccccc2)c1,3.28,KGANAERDZBAECK-UHFFFAOYSA-N,26295.0,This molecule is a member of the class of benzyl alcohols that is benzyl alcohol bearing a phenoxy substituent at C-3. It is a metbaolite of the insecticide permethrin. It has a role as a marine xenobiotic metabolite. It is a member of benzyl alcohols and an aromatic ether.,CHEMBL1869836,,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,3.29,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[N][C][=Branch1][C][=O][C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],NC(=O)CC(NC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)[O-],3.29,CNJSKIJHNKFQEZ-UHFFFAOYSA-M,,,,NC(=O)CC(NC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][=Branch1][C][=O][C][C][O],CC(=O)CCO,3.3,LVSQXDHWDCMMRJ-UHFFFAOYSA-N,111509.0,"This molecule is a beta-hydroxy ketone that is butan-2-one substituted by a hydroxy group at position 4. It is a beta-hydroxy ketone and a methyl ketone. It is functionally related to a butan-2-one., This molecule is a natural product found in Glycyrrhiza glabra with data available.",,CC(=O)CCO,
+[C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],3.3,NSEZLEMTWHHOLM-UHFFFAOYSA-M,,,,CC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][Ring2][Ring1][C],O=[N+]([O-])c1cccc(OC2OC(CO)C(O)C(O)C2O)c1,3.3,VCCMGHVCRFMITI-UHFFFAOYSA-N,24802392.0,"cid is 24802392,compound_name is (3S,4R,6S)-2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol,cid_paras is 24802392,Molecular_Weight is 301.25,XLogP3 is -0.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 3,Exact_Mass is 301.07976644,Monoisotopic_Mass is 301.07976644,Topological_Polar_Surface_Area is 145,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 362.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=[N+]([O-])c1cccc(OC2OC(CO)C(O)C(O)C2O)c1,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],O=C([O-])CNC(=O)NC1CCCCC1,3.3,NVORCMBCUHQRDL-UHFFFAOYSA-M,,,,O=C([O-])CNC(=O)NC1CCCCC1,
+[O][=C][Branch1][C][O-1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],O=C([O-])CCCNC(=O)NC1CCCCC1,3.3,WSVFRGGLURJIMG-UHFFFAOYSA-M,,,,O=C([O-])CCCNC(=O)NC1CCCCC1,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][Branch2][O],CC=CC(C)=CC1(C)SC(=O)C(C)=C1O,3.3,FVTQYHVYLPKMOX-UHFFFAOYSA-N,,,,CC=CC(C)=CC1(C)SC(=O)C(C)=C1O,
+[C][=C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][Branch2][O],C=CC=CC1(C)SC(=O)C(C)=C1O,3.3,TXGVAQMIEXZDPM-UHFFFAOYSA-N,,,,C=CC=CC1(C)SC(=O)C(C)=C1O,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][N],CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,3.3,APIXJSLKIYYUKG-UHFFFAOYSA-N,3758.0,This molecule is a 3-isobutyl-1-methylxanthine. It is functionally related to a 9H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-7H-xanthine.,CHEMBL275084,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1],O=S(=O)([O-])CC[NH2+]C1CCCCC1,3.3,MKWKNSIESPFAQN-UHFFFAOYSA-N,66898.0,This molecule is an alkanesulfonic acid that is cyclohexanamine in which one of the amino hydrogens is substituted by a 2-sulfoethyl group. It is used as a buffer (pH range of 8.6-10.0) for studying pH-dependent processes in enzymology. It has a role as a Good's buffer substance. It is an alkanesulfonic acid and a secondary aliphatic amine.,,O=S(=O)([O-])CC[NH2+]C1CCCCC1,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CNC(=O)C(=O)[O-],3.3,BIMZLRFONYSTPT-UHFFFAOYSA-L,,,,O=C([O-])CNC(=O)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][=Branch2][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,3.3,NHEGFTYMZNTPAL-UHFFFAOYSA-L,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][N][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,3.3,ZXMPLXXAIZMOAO-UHFFFAOYSA-N,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][#Branch2][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,3.3,BZTKQYIEQSOXEY-UHFFFAOYSA-M,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][=Branch2][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,3.3,RWZWJBTXFGUBHV-UHFFFAOYSA-M,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][O][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,3.3,IWOCGMWDCLGDRK-UHFFFAOYSA-L,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][=N][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,3.3,CSMQBDRHBVTBEE-UHFFFAOYSA-N,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][N][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(Cc2c[nH]cn2)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,3.3,MWOUACPZDIIFQZ-UHFFFAOYSA-M,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(Cc2c[nH]cn2)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][N][C],CNC(=[NH2+])NC(=O)NC,3.3,KGCIDHJBLPVUNN-UHFFFAOYSA-O,,,,CNC(=[NH2+])NC(=O)NC,
+[C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-],3.3,JJYGHXIEYQMROP-UHFFFAOYSA-P,,,,CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-],
+[N][C][=N][N][=C][Branch1][C][N][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1],Nc1nnc(N)c2[nH]cnc12,3.3,UMLCZSAOYUCVKU-UHFFFAOYSA-N,,,CHEMBL566922,,
+[Cl][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][C][C][C][NH2+1][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P],Clc1ccc(-c2noc(C3CCC[NH2+]C3)n2)cc1,3.3,ROGHUOMPUVCGAA-UHFFFAOYSA-O,,,,Clc1ccc(-c2noc(C3CCC[NH2+]C3)n2)cc1,
+[C][C][Branch1][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)[O-])C(C)O,3.3,KYSAVNSBNOWLMC-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)[O-])C(C)O,
+[C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O,3.3,VTEPWVLZVOXNTL-UHFFFAOYSA-P,,,,CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O,
+[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][=C][Ring1][#Branch1],Cc1c(CC(=O)[O-])sc2ccc(Cl)cc12,3.3,QNJIHQOPIPJYLU-UHFFFAOYSA-M,6932662.0,"cid is 6932662,compound_name is 2-(5-Chloro-3-methyl-1-benzothiophen-2-yl)acetate,cid_paras is 6932662,Molecular_Weight is 239.70,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 238.9933534,Monoisotopic_Mass is 238.9933534,Topological_Polar_Surface_Area is 68.4,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is -1,Complexity is 254,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1c(CC(=O)[O-])sc2ccc(Cl)cc12,
+[O][=C][Branch1][C][O-1][C][C][=C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1],O=C([O-])Cc1csc2ccc(Cl)cc12,3.3,QQKKTOPRRGBBCT-UHFFFAOYSA-M,6932658.0,"cid is 6932658,compound_name is 2-(5-Chloro-1-benzothiophen-3-yl)acetate,cid_paras is 6932658,Molecular_Weight is 225.67,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 224.9777033,Monoisotopic_Mass is 224.9777033,Topological_Polar_Surface_Area is 68.4,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is -1,Complexity is 229,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])Cc1csc2ccc(Cl)cc12,
+[C][O][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][O][C][Ring1][=Branch2][=C][Ring1][=N],COc1ccc2c(CC(=O)[O-])coc2c1,3.3,QCXJFLREQGIACT-UHFFFAOYSA-M,6932577.0,"cid is 6932577,compound_name is 2-(6-Methoxy-1-benzofuran-3-yl)acetate,cid_paras is 6932577,Molecular_Weight is 205.19,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 205.05008376,Monoisotopic_Mass is 205.05008376,Topological_Polar_Surface_Area is 62.5,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is -1,Complexity is 235,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc2c(CC(=O)[O-])coc2c1,
+[O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C1Cc2ccccc2N1C(=O)OCc1ccccc1,3.3,BSOYWTITVKXHLM-UHFFFAOYSA-M,21620025.0,"cid is 21620025,compound_name is 1H-Indole-1,2-dicarboxylic acid, 2,3-dihydro-, 1-(phenylmethyl) ester,cid_paras is 21620025,Molecular_Weight is 296.3,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 296.09228293,Monoisotopic_Mass is 296.09228293,Topological_Polar_Surface_Area is 69.7,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is -1,Complexity is 413.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C1Cc2ccccc2N1C(=O)OCc1ccccc1,
+[NH3+1][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],[NH3+]Cc1ccc(Oc2ccccc2)cc1,3.3,CCAZAGUSBMVSAR-UHFFFAOYSA-O,,,,[NH3+]Cc1ccc(Oc2ccccc2)cc1,
+[C][O][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][O][C][Ring1][=Branch2][=C][Ring1][=N],COc1ccc2c(CC(=O)[O-])coc2c1,3.3,QCXJFLREQGIACT-UHFFFAOYSA-M,6932577.0,"cid is 6932577,compound_name is 2-(6-Methoxy-1-benzofuran-3-yl)acetate,cid_paras is 6932577,Molecular_Weight is 205.19,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 205.05008376,Monoisotopic_Mass is 205.05008376,Topological_Polar_Surface_Area is 62.5,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is -1,Complexity is 235,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc2c(CC(=O)[O-])coc2c1,
+[O][C][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][NH1+1][C][C][C][C][Ring1][Branch1],OC(CC1c2ccccc2Sc2ccccc21)C[NH+]1CCCC1,3.3,SJCVUEZFZDNDKT-UHFFFAOYSA-O,,,,OC(CC1c2ccccc2Sc2ccccc21)C[NH+]1CCCC1,
+[C][C][Branch1][C][O][C][NH1+1][C][C][=C][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],CC(O)C[NH+]1CC2=C(C1)c1ccccc1Nc1ccccc12,3.3,KUHCFTHIRUPZQC-UHFFFAOYSA-O,,,,CC(O)C[NH+]1CC2=C(C1)c1ccccc1Nc1ccccc12,
+[O][N][C][C][=C][C][C][Ring1][=Branch1][=S],ON1CC=CCC1=S,3.3,VWWOPGGTLHYUNF-UHFFFAOYSA-N,,,,ON1CC=CCC1=S,
+[O][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],Oc1ccnc2cc(Cl)ccc12,3.3,XMFXTXKSWIDMER-UHFFFAOYSA-N,,,CHEMBL1409793,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],O=[N+]([O-])c1ccc2nc[nH]c2c1,3.3,XPAZGLFMMUODDK-UHFFFAOYSA-N,7195.0,"This molecule is an off-white to pale yellow fluffy powder. (NTP, 1992)",CHEMBL164921,,98476.0
+[C][C][N][=C][NH1][C][=Ring1][Branch1][C][NH1+1][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][O],Cc1nc[nH]c1C[NH+]1CCc2cccc(N)c2C1,3.3,IMWCZDDKZOUUNI-UHFFFAOYSA-O,,,,Cc1nc[nH]c1C[NH+]1CCc2cccc(N)c2C1,
+[O][=C][Branch1][C][O-1][C][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1],O=C([O-])Cc1c[nH]c2ccc(Br)cc12,3.3,WTFGHMZUJMRWBK-UHFFFAOYSA-M,6951297.0,"cid is 6951297,compound_name is 2-(5-bromo-1H-indol-3-yl)acetate,cid_paras is 6951297,Molecular_Weight is 253.07,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 251.96602,Monoisotopic_Mass is 251.96602,Topological_Polar_Surface_Area is 55.9,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is -1,Complexity is 229,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])Cc1c[nH]c2ccc(Br)cc12,
+[C][C][Branch1][C][C][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(C)SC1OC(CO)C(O)C(O)C1O,3.3,BPHPUYQFMNQIOC-UHFFFAOYSA-N,,,,CC(C)SC1OC(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][N][=N][C][=Ring1][=Branch1][C][Ring1][=N],CC1(C)CNC(=O)c2sc(N)nc2C1,3.3,KRPZAWRISMXVDQ-UHFFFAOYSA-N,,,CHEMBL3356579,,431948.0
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],3.31,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[N][#C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][N][=N][NH1][N][=Ring1][Branch1],N#CC(CNc1ccc(Nc2ccccc2)cc1)c1nn[nH]n1,3.31,PCRNWBRRRYMKSY-UHFFFAOYSA-N,23586035.0,"cid is 23586035,compound_name is 3-(4-anilinoanilino)-2-(2H-tetrazol-5-yl)propanenitrile,cid_paras is 23586035,Molecular_Weight is 305.34,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 305.13889351,Monoisotopic_Mass is 305.13889351,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 393.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,N#CC(CNc1ccc(Nc2ccccc2)cc1)c1nn[nH]n1,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][C][=Branch1][C][=S][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=[N+]([O-])c1ccccc1CN=NC(=S)NC1OC(CO)C(O)C(O)C1O,3.31,BKPKQZSDEPTIQI-UHFFFAOYSA-N,,,,O=[N+]([O-])c1ccccc1CN=NC(=S)NC1OC(CO)C(O)C(O)C1O,
+[Cl][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1],Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nnn[nH]2)cc1,3.32,UOUXILZUBDIWQU-UHFFFAOYSA-N,,,CHEMBL186174,,
+[O][=C][N][=C][C][Branch1][C][I][C][=Branch1][C][=O][N][Ring1][Branch2],O=C1N=CC(I)C(=O)N1,3.32,XXQHLZYQOKPGEY-UHFFFAOYSA-N,,,,O=C1N=CC(I)C(=O)N1,
+[C][N][C][Branch1][Ring1][N][C][=NH1+1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CNC(NC)=[NH+]CCCC([NH3+])C(=O)[O-],3.32,HVPFXCBJHIIJGS-UHFFFAOYSA-O,,,,CNC(NC)=[NH+]CCCC([NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],CC(C)CC(CNC(=O)c1cccnc1)Cc1ccc2c(c1C(=O)[O-])OCO2,3.32,LRIOQCGZQZMXSL-UHFFFAOYSA-M,,,,CC(C)CC(CNC(=O)c1cccnc1)Cc1ccc2c(c1C(=O)[O-])OCO2,
+[C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccccc1,3.32,UHOVQNZJYSORNB-UHFFFAOYSA-N,241.0,"This molecule is a colorless liquid with a sweet odor. It evaporates into the air very quickly and dissolves slightly in water. It is highly flammable and is formed from both natural processes and human activities. This molecule is widely used in the United States; it ranks in the top 20 chemicals for production volume. Some industries use benzene to make other chemicals which are used to make plastics, resins, and nylon and synthetic fibers. This molecule is also used to make some types of rubbers, lubricants, dyes, detergents, drugs, and pesticides. Natural sources of benzene include volcanoes and forest fires. This molecule is also a natural part of crude oil, gasoline, and cigarette smoke., This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point less than 0 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. This molecule is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes., This molecule is found in the air from emissions from burning coal and oil, gasoline service stations, and motor vehicle exhaust. Acute (short-term) inhalation exposure of humans to benzene may cause drowsiness, dizziness, headaches, as well as eye, skin, and respiratory tract irritation, and, at high levels, unconsciousness. Chronic (long-term) inhalation exposure has caused various disorders in the blood, including reduced numbers of red blood cells and aplastic anemia, in occupational settings. Reproductive effects have been reported for women exposed by inhalation to high levels, and adverse effects on the developing fetus have been observed in animal tests. Increased incidence of leukemia (cancer of the tissues that form white blood cells) have been observed in humans occupationally exposed to benzene. EPA has classified benzene as known human carcinogen for all routes of exposure., This molecule is a clear, colorless, highly flammable and volatile, liquid aromatic hydrocarbon with a gasoline-like odor. This molecule is found in crude oils and as a by-product of oil-refining processes. In industry benzene is used as a solvent, as a chemical intermediate, and is used in the synthesis of numerous chemicals. Exposure to this substance causes neurological symptoms and affects the bone marrow causing aplastic anemia, excessive bleeding and damage to the immune system. This molecule is a known human carcinogen and is linked to an increased risk of developing lymphatic and hematopoietic cancers, acute myelogenous leukemia, as well as chronic lymphocytic leukemia. (NCI05), This molecule is a natural product found in Swertia japonica, Juglans nigra, and other organisms with data available., This molecule is a toxic, volatile, flammable liquid hydrocarbon biproduct of coal distillation. Chronic benzene exposure produces hematotoxicity, bone marrow dysplasia (Displasia is a pre-neoplastic or pre-cancerous change). (A7669). It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. This molecule causes central nervous system damage acutely and is carcinogenic. It was formerly used as parasiticide.",CHEMBL277500,,5806.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],Cc1ccccc1C,3.33,CTQNGGLPUBDAKN-UHFFFAOYSA-N,7237.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. (USCG, 1999), This molecule is a xylene substituted by methyl groups at positions 1 and 2., This molecule is a natural product found in Psidium guajava, Juglans nigra, and other organisms with data available., This molecule is an aromatic hydrocarbon based on benzene with two methyl substituents. It is a isomer of xylene. Xylene occurs naturally in petroleum and coal tar, and is major component of gasoline and fuel oil. Xylene is used mainly as a solvent and in the printing, rubber, and leather industries. This molecule is largely used in the production of phthalic anhydride, and is generally extracted by distillation from a mixed xylene stream in a plant primarily designed for p-xylene production. Contrary to popular belief, a series of switch condensers is required, and not a complicated setup of distillation columns that never work (L938, T10, L165). It can cause irritation eyes, skin, nose, throat; dizziness, excitement, drowsiness, incoordination, staggering gait; corneal vacuolization; anorexia, nausea, vomiting, abdominal pain; dermatitis. The targets of this compound are eyes, skin, respiratory system, central nervous system, gastrointestinal tract, blood, liver, kidneys.",CHEMBL45005,,22295.0
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],Cn1c(=O)c2c(ncn2C)n(C)c1=O,3.33,RYYVLZVUVIJVGH-UHFFFAOYSA-N,2519.0,"This molecule appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)",CHEMBL113,,
+[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1+1][=C][N][C][C][N][Ring1][Branch1],Clc1cccc(Cl)c1[NH+]=C1NCCN1,3.33,GJSURZIOUXUGAL-UHFFFAOYSA-O,140682029.0,"cid is 140682029,compound_name is (2,6-dichlorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)azanium,cid_paras is 140682029,Molecular_Weight is 231.1,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 230.0251777,Monoisotopic_Mass is 230.0251777,Topological_Polar_Surface_Area is 41,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 1.0,Complexity is 222.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,Clc1cccc(Cl)c1[NH+]=C1NCCN1,
+[NH3+1][C][C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],[NH3+]Cc1ccc2occc2c1,3.33,OFMIMSPBHXZKRI-UHFFFAOYSA-O,6932027.0,"cid is 6932027,compound_name is 1-Benzofuran-5-ylmethylazanium,cid_paras is 6932027,Molecular_Weight is 148.18,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 148.076238942,Monoisotopic_Mass is 148.076238942,Topological_Polar_Surface_Area is 40.8,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 1,Complexity is 138,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]Cc1ccc2occc2c1,
+[N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N],Nc1cccc(Oc2ccccn2)c1,3.33,CLQMOPKXIBQKKG-UHFFFAOYSA-N,,,,Nc1cccc(Oc2ccccn2)c1,
+[C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],CCC(=O)C(=O)[O-],3.33,TYEYBOSBBBHJIV-UHFFFAOYSA-M,3593277.0,"This molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a short-chain fatty acid anion. It is functionally related to a butyrate. It is a conjugate base of a 2-oxobutanoic acid.",,CCC(=O)C(=O)[O-],
+[C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],CC(O)C(=O)[O-],3.33,JVTAAEKCZFNVCJ-UHFFFAOYSA-M,91435.0,"This molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and an Escherichia coli metabolite. It is functionally related to a propionate. It is a conjugate base of a rac-lactic acid and a 2-hydroxypropanoic acid.",,CC(O)C(=O)[O-],
+[O][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][#Branch2],O=C1Cc2ccc(Cl)cc2N1,3.33,CENVPIZOTHULGJ-UHFFFAOYSA-N,736344.0,This molecule is a member of indoles.,CHEMBL1232568,,228872.0
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,3.33,OIRDTQYFTABQOQ-UHFFFAOYSA-N,191.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Strychnos staudtii, Fritillaria thunbergii, and other organisms with data available.",CHEMBL11909,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][Branch1][C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][O][C][Ring1][=N][C][O][C][Branch1][C][O][C][Ring2][Ring1][N][O],Nc1ncnc2c1ncn2C1OC(C(O)NS(=O)(=O)CC2CC(n3ccc(=O)[nH]c3=O)OC2CO)C(O)C1O,3.34,YWGKFLDFZGKITK-UHFFFAOYSA-N,,,,Nc1ncnc2c1ncn2C1OC(C(O)NS(=O)(=O)CC2CC(n3ccc(=O)[nH]c3=O)OC2CO)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],3.34,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Oc1ccc2ccccc2c1,3.34,JWAZRIHNYRIHIV-UHFFFAOYSA-N,8663.0,"This molecule is a naphthol carrying a hydroxy group at position 2. It has a role as an antinematodal drug, a genotoxin, a human xenobiotic metabolite, a mouse metabolite, a human urinary metabolite and a radical scavenger.",CHEMBL14126,,
+[C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],CC(O)C(C)(O)C(=O)[O-],3.34,AOWPAWLEXIYETE-UHFFFAOYSA-M,152753654.0,"cid is 152753654,compound_name is 2,3-Dihydroxy-2-methylbutanoate,cid_paras is 152753654,Molecular_Weight is 133.12,XLogP3 is -0.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 133.05008376,Monoisotopic_Mass is 133.05008376,Topological_Polar_Surface_Area is 80.6,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is -1,Complexity is 117.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(O)C(C)(O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])c1cccnc1C(=O)[O-],3.35,GJAWHXHKYYXBSV-UHFFFAOYSA-L,5460301.0,"This molecule is a pyridinedicarboxylate and a quinolinate. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a quinolinate(1-).",,O=C([O-])c1cccnc1C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],O=C([O-])C1CCC(C(=O)[O-])CC1,3.35,PXGZQGDTEZPERC-UHFFFAOYSA-L,,,,O=C([O-])C1CCC(C(=O)[O-])CC1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,3.35,PNUOOXZBJGACEQ-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(C)CC)C(=O)[O-],3.35,RZPMBSMMNSFXLE-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(C)CC)C(=O)[O-],
+[N][C][=N][C][Branch1][C][S][=N][C][NH1][N][=C][C][Ring1][#Branch2][=Ring1][Branch1],Nc1nc(S)nc2[nH]ncc12,3.35,YJMNLDSYAAJOPX-UHFFFAOYSA-N,,,CHEMBL4436742,,
+[O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][O-1],O=C([O-])C=CC(=O)[O-],3.36,VZCYOOQTPOCHFL-UHFFFAOYSA-L,5288227.0,"This molecule is a C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-) It has a role as a plant metabolite. It is a butenedioate, a C4-dicarboxylate and a maleate. It is a conjugate base of a maleate(1-).",,O=C([O-])C=CC(=O)[O-],
+[C][C][C][C][=Branch1][C][=O][S][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CCCC(=O)SCC[N+](C)(C)C,3.36,AWBGQVBMGBZGLS-UHFFFAOYSA-N,20689.0,This molecule is a quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity.,CHEMBL139908,,
+[N][=C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],N=C(COS(=O)(=O)[O-])C(=O)[O-],3.36,MFAYPTQZTDQCCS-UHFFFAOYSA-L,,,,N=C(COS(=O)(=O)[O-])C(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][Ring1][Branch1][=O],CCCCCCCCCC(=O)NC1CCSC1=O,3.36,PZUMIWRJDZWNPN-UHFFFAOYSA-N,24764435.0,"cid is 24764435,compound_name is (4s)-4-(Decanoylamino)-5-Hydroxy-3,4-Dihydro-2h-Thiophenium,cid_paras is 24764435,Molecular_Weight is 271.42,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 9,Exact_Mass is 271.16060021,Monoisotopic_Mass is 271.16060021,Topological_Polar_Surface_Area is 71.5,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 269.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCCC(=O)NC1CCSC1=O,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][#Branch1][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,3.36,SJXWBRVGXSNWBH-UHFFFAOYSA-M,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],3.36,ODKSFYDXXFIFQN-UHFFFAOYSA-O,5231987.0,This molecule is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine.,,NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],CC(C)CC(CNC(=O)c1ccncc1)Cc1ccc2c(c1C(=O)[O-])OCO2,3.36,MNUFCQCGIBAEIV-UHFFFAOYSA-M,,,,CC(C)CC(CNC(=O)c1ccncc1)Cc1ccc2c(c1C(=O)[O-])OCO2,
+[C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],Cc1ccc(C)cc1,3.37,URLKBWYHVLBVBO-UHFFFAOYSA-N,7809.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. Freezing point is 56 °F. (USCG, 1999), This molecule is a xylene with methyl groups at positions 1 and 4., This molecule is a natural product found in Psidium guajava, Lepidium meyenii, and other organisms with data available., This molecule is an aromatic hydrocarbon based on benzene with two methyl substituents with the chemical formula C8H10 or C6H4(CH3)2. The p stands for para, identifying the location of the methyl groups as across from one another. Overexposure of p-xylene in humans can cause headache, fatigue, dizziness, listlessness, confusion, irritability, gastrointestinal disturbances including nausea and loss of appetite, flushing of the face, and a feeling of increased body heat. This molecule vapor exposure over the recommended exposure limit of 100 parts per million (ppm) can cause irritation to eye, nose, and throat and possible chest tightening and an abnormal gait.",CHEMBL31561,,14494.0
+[NH3+1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],[NH3+]Cc1ccc(F)cc1,3.37,IIFVWLUQBAIPMJ-UHFFFAOYSA-O,,,,[NH3+]Cc1ccc(F)cc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,3.37,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,3.37,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],3.37,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[C][C][=C][N][Branch2][Ring1][Branch1][C][C][C][Branch1][C][O][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][O][Ring1][N][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring1][=O],Cc1cn(C2CC(O)C(C[NH+]3CCCC3)O2)c(=O)[nH]c1=O,3.37,XUSBTLVYPZUOAW-UHFFFAOYSA-O,,,,Cc1cn(C2CC(O)C(C[NH+]3CCCC3)O2)c(=O)[nH]c1=O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(O)OC(CO)C(O)C1O,3.37,OVRNDRQMDRJTHS-UHFFFAOYSA-N,899.0,This molecule is a N-acyl-hexosamine.,CHEMBL83479,,
+[O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Oc1cccc2ccccc12,3.37,KJCVRFUGPWSIIH-UHFFFAOYSA-N,7005.0,This molecule is a naphthol carrying a hydroxy group at position 1. It has a role as a genotoxin and a human xenobiotic metabolite.,CHEMBL122617,,72674.0
+[C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring1][Branch2][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][O][C][Ring2][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O],CC(=O)NC1COC(CO)C(O)C1OC1OC(C(=O)[O-])C(OC2OC(CO)C(O)C(OC3OC(C(=O)[O-])C(O)C(O)C3O)C2NC(C)=O)C(O)C1O,3.37,YJZOOHUXRFDTSG-UHFFFAOYSA-L,,,,CC(=O)NC1COC(CO)C(O)C1OC1OC(C(=O)[O-])C(OC2OC(CO)C(O)C(OC3OC(C(=O)[O-])C(O)C(O)C3O)C2NC(C)=O)C(O)C1O,
+[N][C][=N][C][Branch1][C][F][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2],Nc1nc(F)nc2c1ncn2C1CC(O)C(CO)O1,3.38,ZWPYUXAXLRFWQC-UHFFFAOYSA-N,,,,Nc1nc(F)nc2c1ncn2C1CC(O)C(CO)O1,
+[C][C][C][C][C][C][Branch1][C][O][C][=C][C][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][C][C][=C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCC(O)C=CC1C(=O)C=CC1CC=CCCCC(=O)[O-],3.38,UQOQENZZLBSFKO-UHFFFAOYSA-M,25320648.0,"This molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin J2.",,CCCCCC(O)C=CC1C(=O)C=CC1CC=CCCCC(=O)[O-],
+[C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1],COC1(C(=O)[O-])CC(O)C(NC(=O)CO)C(C(O)C(O)CO)O1,3.38,NFUCYHODBBSMAK-UHFFFAOYSA-M,,,,COC1(C(=O)[O-])CC(O)C(NC(=O)CO)C(C(O)C(O)CO)O1,
+[O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCc1ccccc1,3.39,XMIIGOLPHOKFCH-UHFFFAOYSA-M,4740700.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a 3-phenylpropionic acid.",,O=C([O-])CCc1ccccc1,
+[C][C][C][C][C][C][S][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CCCCCCSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],3.39,HXJDWCWJDCOHDG-UHFFFAOYSA-M,,,,CCCCCCSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][=N][C][=Branch1][C][=S][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][#Branch1],COc1ccc(CN=NC(=S)NC2OC(CO)C(O)C(O)C2O)cc1,3.39,BFRZNXWCUJKBTA-UHFFFAOYSA-N,,,,COc1ccc(CN=NC(=S)NC2OC(CO)C(O)C(O)C2O)cc1,
+[C][C][=C][N][Branch1][P][C][C][C][Branch1][Ring2][N][=N+2][#N][C][Branch1][Ring1][C][O][O][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][Ring1][P][=O],Cc1cn(C2CC(N=[N+2]#N)C(CO)O2)c(=O)[nH]c1=O,3.39,BEQYVRIBTVMVTD-UHFFFAOYSA-N,,,,Cc1cn(C2CC(N=[N+2]#N)C(CO)O2)c(=O)[nH]c1=O,
+[N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][N][=N][Ring1][Branch2],Nc1cc(Cl)nc(N)n1,3.39,QJIUMVUZDYPQRT-UHFFFAOYSA-N,67432.0,This molecule is a member of pyrimidines and an organohalogen compound.,CHEMBL4517551,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][NH3+1],CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)C[NH3+],3.4,VJTPBNUXDULDQD-UHFFFAOYSA-N,,,,CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)C[NH3+],
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,3.4,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[C][O][C][C][O][C][C][O][C][C][O][C][=C][C][=C][Branch1][P][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C],COCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1,3.4,HEUDUECKTWTQQR-UHFFFAOYSA-N,,,,COCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1,
+[C][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][O][Ring1][O],Cc1nc2c(=O)[nH]c(N)nc2o1,3.4,NEKSCFHMQPOHBF-UHFFFAOYSA-N,,,CHEMBL175367,,
+[C][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(CS)C(=O)N1CCCC1C(=O)[O-],3.4,FAKRSMQSSFJEIM-UHFFFAOYSA-M,,,,CC(CS)C(=O)N1CCCC1C(=O)[O-],
+[C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccccc1,3.4,UHOVQNZJYSORNB-UHFFFAOYSA-N,241.0,"This molecule is a colorless liquid with a sweet odor. It evaporates into the air very quickly and dissolves slightly in water. It is highly flammable and is formed from both natural processes and human activities. This molecule is widely used in the United States; it ranks in the top 20 chemicals for production volume. Some industries use benzene to make other chemicals which are used to make plastics, resins, and nylon and synthetic fibers. This molecule is also used to make some types of rubbers, lubricants, dyes, detergents, drugs, and pesticides. Natural sources of benzene include volcanoes and forest fires. This molecule is also a natural part of crude oil, gasoline, and cigarette smoke., This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point less than 0 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. This molecule is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes., This molecule is found in the air from emissions from burning coal and oil, gasoline service stations, and motor vehicle exhaust. Acute (short-term) inhalation exposure of humans to benzene may cause drowsiness, dizziness, headaches, as well as eye, skin, and respiratory tract irritation, and, at high levels, unconsciousness. Chronic (long-term) inhalation exposure has caused various disorders in the blood, including reduced numbers of red blood cells and aplastic anemia, in occupational settings. Reproductive effects have been reported for women exposed by inhalation to high levels, and adverse effects on the developing fetus have been observed in animal tests. Increased incidence of leukemia (cancer of the tissues that form white blood cells) have been observed in humans occupationally exposed to benzene. EPA has classified benzene as known human carcinogen for all routes of exposure., This molecule is a clear, colorless, highly flammable and volatile, liquid aromatic hydrocarbon with a gasoline-like odor. This molecule is found in crude oils and as a by-product of oil-refining processes. In industry benzene is used as a solvent, as a chemical intermediate, and is used in the synthesis of numerous chemicals. Exposure to this substance causes neurological symptoms and affects the bone marrow causing aplastic anemia, excessive bleeding and damage to the immune system. This molecule is a known human carcinogen and is linked to an increased risk of developing lymphatic and hematopoietic cancers, acute myelogenous leukemia, as well as chronic lymphocytic leukemia. (NCI05), This molecule is a natural product found in Swertia japonica, Juglans nigra, and other organisms with data available., This molecule is a toxic, volatile, flammable liquid hydrocarbon biproduct of coal distillation. Chronic benzene exposure produces hematotoxicity, bone marrow dysplasia (Displasia is a pre-neoplastic or pre-cancerous change). (A7669). It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. This molecule causes central nervous system damage acutely and is carcinogenic. It was formerly used as parasiticide.",CHEMBL277500,,5806.0
+[O][=C][N][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],O=C1NCC(CO)C(O)C1O,3.4,ARBXEMIAJIJEQI-UHFFFAOYSA-N,,,,O=C1NCC(CO)C(O)C1O,
+[Cl][C][=C][C][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=C][Ring1][P],Clc1ccc(-c2cc(C3CC[NH2+]CC3)[nH]n2)cc1,3.4,GELALLNTKKLQLM-UHFFFAOYSA-O,,,,Clc1ccc(-c2cc(C3CC[NH2+]CC3)[nH]n2)cc1,
+[C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccccc1,3.4,UHOVQNZJYSORNB-UHFFFAOYSA-N,241.0,"This molecule is a colorless liquid with a sweet odor. It evaporates into the air very quickly and dissolves slightly in water. It is highly flammable and is formed from both natural processes and human activities. This molecule is widely used in the United States; it ranks in the top 20 chemicals for production volume. Some industries use benzene to make other chemicals which are used to make plastics, resins, and nylon and synthetic fibers. This molecule is also used to make some types of rubbers, lubricants, dyes, detergents, drugs, and pesticides. Natural sources of benzene include volcanoes and forest fires. This molecule is also a natural part of crude oil, gasoline, and cigarette smoke., This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point less than 0 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. This molecule is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes., This molecule is found in the air from emissions from burning coal and oil, gasoline service stations, and motor vehicle exhaust. Acute (short-term) inhalation exposure of humans to benzene may cause drowsiness, dizziness, headaches, as well as eye, skin, and respiratory tract irritation, and, at high levels, unconsciousness. Chronic (long-term) inhalation exposure has caused various disorders in the blood, including reduced numbers of red blood cells and aplastic anemia, in occupational settings. Reproductive effects have been reported for women exposed by inhalation to high levels, and adverse effects on the developing fetus have been observed in animal tests. Increased incidence of leukemia (cancer of the tissues that form white blood cells) have been observed in humans occupationally exposed to benzene. EPA has classified benzene as known human carcinogen for all routes of exposure., This molecule is a clear, colorless, highly flammable and volatile, liquid aromatic hydrocarbon with a gasoline-like odor. This molecule is found in crude oils and as a by-product of oil-refining processes. In industry benzene is used as a solvent, as a chemical intermediate, and is used in the synthesis of numerous chemicals. Exposure to this substance causes neurological symptoms and affects the bone marrow causing aplastic anemia, excessive bleeding and damage to the immune system. This molecule is a known human carcinogen and is linked to an increased risk of developing lymphatic and hematopoietic cancers, acute myelogenous leukemia, as well as chronic lymphocytic leukemia. (NCI05), This molecule is a natural product found in Swertia japonica, Juglans nigra, and other organisms with data available., This molecule is a toxic, volatile, flammable liquid hydrocarbon biproduct of coal distillation. Chronic benzene exposure produces hematotoxicity, bone marrow dysplasia (Displasia is a pre-neoplastic or pre-cancerous change). (A7669). It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. This molecule causes central nervous system damage acutely and is carcinogenic. It was formerly used as parasiticide.",CHEMBL277500,,5806.0
+[C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccccc1,3.4,UHOVQNZJYSORNB-UHFFFAOYSA-N,241.0,"This molecule is a colorless liquid with a sweet odor. It evaporates into the air very quickly and dissolves slightly in water. It is highly flammable and is formed from both natural processes and human activities. This molecule is widely used in the United States; it ranks in the top 20 chemicals for production volume. Some industries use benzene to make other chemicals which are used to make plastics, resins, and nylon and synthetic fibers. This molecule is also used to make some types of rubbers, lubricants, dyes, detergents, drugs, and pesticides. Natural sources of benzene include volcanoes and forest fires. This molecule is also a natural part of crude oil, gasoline, and cigarette smoke., This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point less than 0 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. This molecule is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes., This molecule is found in the air from emissions from burning coal and oil, gasoline service stations, and motor vehicle exhaust. Acute (short-term) inhalation exposure of humans to benzene may cause drowsiness, dizziness, headaches, as well as eye, skin, and respiratory tract irritation, and, at high levels, unconsciousness. Chronic (long-term) inhalation exposure has caused various disorders in the blood, including reduced numbers of red blood cells and aplastic anemia, in occupational settings. Reproductive effects have been reported for women exposed by inhalation to high levels, and adverse effects on the developing fetus have been observed in animal tests. Increased incidence of leukemia (cancer of the tissues that form white blood cells) have been observed in humans occupationally exposed to benzene. EPA has classified benzene as known human carcinogen for all routes of exposure., This molecule is a clear, colorless, highly flammable and volatile, liquid aromatic hydrocarbon with a gasoline-like odor. This molecule is found in crude oils and as a by-product of oil-refining processes. In industry benzene is used as a solvent, as a chemical intermediate, and is used in the synthesis of numerous chemicals. Exposure to this substance causes neurological symptoms and affects the bone marrow causing aplastic anemia, excessive bleeding and damage to the immune system. This molecule is a known human carcinogen and is linked to an increased risk of developing lymphatic and hematopoietic cancers, acute myelogenous leukemia, as well as chronic lymphocytic leukemia. (NCI05), This molecule is a natural product found in Swertia japonica, Juglans nigra, and other organisms with data available., This molecule is a toxic, volatile, flammable liquid hydrocarbon biproduct of coal distillation. Chronic benzene exposure produces hematotoxicity, bone marrow dysplasia (Displasia is a pre-neoplastic or pre-cancerous change). (A7669). It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. This molecule causes central nervous system damage acutely and is carcinogenic. It was formerly used as parasiticide.",CHEMBL277500,,5806.0
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O],CC([NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O,3.4,HHSZNYSHUHHHLF-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,3.4,DMINKOMWMGZQBZ-UHFFFAOYSA-K,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[C][C][C][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2],CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,3.4,WYZWZEOGROVVHK-UHFFFAOYSA-N,5033.0,This molecule is a macrocyclic antifungal antibiotic that inhibits signal-dependent transcriptional activation and induces differentiation in leukemia. (NCI),CHEMBL3972342,,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1],CC(=O)NCCCCC(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(CS)C(=O)[O-],3.4,ZAOXNELGCAEWQA-UHFFFAOYSA-Q,,,,CC(=O)NCCCCC(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(CS)C(=O)[O-],
+[C][C][=C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][O][Ring1][=N][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring2][=O],Cc1cn(C2CC(O)C(C[NH+]3CCCCC3)O2)c(=O)[nH]c1=O,3.4,GMOUOGHZJCSNOZ-UHFFFAOYSA-O,,,,Cc1cn(C2CC(O)C(C[NH+]3CCCCC3)O2)c(=O)[nH]c1=O,
+[C][C][Branch1][C][O][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(O)C(NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],3.4,ZOSNDWVSJQUJHR-UHFFFAOYSA-M,,,,CC(O)C(NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],C[N+](C)(C)CCCCC([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-],3.4,QHUJJSAXGAPXIE-UHFFFAOYSA-O,,,,C[N+](C)(C)CCCCC([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-],
+[NH3+1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O],[NH3+]Cc1cccc(-n2cccn2)c1,3.4,YWZKZHCZKIKAAC-UHFFFAOYSA-O,,,,[NH3+]Cc1cccc(-n2cccn2)c1,
+[O][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],OCC(Cl)(Cl)Cl,3.41,KPWDGTGXUYRARH-UHFFFAOYSA-N,8259.0,This molecule is a chloroethanol. It has a role as a mouse metabolite.,CHEMBL1171,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,3.42,JINJZWSZQKHCIP-UHFFFAOYSA-M,140510627.0,"cid is 140510627,compound_name is (3R,4R)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate,cid_paras is 140510627,Molecular_Weight is 290.25,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 290.08759147,Monoisotopic_Mass is 290.08759147,Topological_Polar_Surface_Area is 159,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1.0,Complexity is 404.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 4.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][S][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ncn2C1OC(CS)C(O)C1O,3.42,HLJHWWUZHBUUAC-UHFFFAOYSA-N,14826129.0,"cid is 14826129,compound_name is 2-(6-Aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol,cid_paras is 14826129,Molecular_Weight is 283.31,XLogP3 is -0.6,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 2,Exact_Mass is 283.07391047,Monoisotopic_Mass is 283.07391047,Topological_Polar_Surface_Area is 120,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 338,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1ncnc2c1ncn2C1OC(CS)C(O)C1O,
+[N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Nc1ccc2ncccc2c1,3.42,RJSRSRITMWVIQT-UHFFFAOYSA-N,,,CHEMBL99408,,57136.0
+[C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-],3.42,KBJFXOWBMHYKTC-UHFFFAOYSA-O,,,,CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][#C][NH1][Ring2][Ring1][Ring2],[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCc3ccco3)nc2[nH]1,3.42,UUEDARIHQQJVFX-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCc3ccco3)nc2[nH]1,
+[C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][N][=N+2][#N][=C][Ring1][=C][O],C=CC(C)=CC1(C)SC(=O)C(CCCCN=[N+2]#N)=C1O,3.42,CMQPOARGGZWOHL-UHFFFAOYSA-N,,,,C=CC(C)=CC1(C)SC(=O)C(CCCCN=[N+2]#N)=C1O,
+[C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=N][N][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N][O],COC(=O)CC(C)c1nnc2nc(N)[nH]c(=O)c2c1O,3.42,JEWNFTGWEYCQGA-UHFFFAOYSA-N,,,,COC(=O)CC(C)c1nnc2nc(N)[nH]c(=O)c2c1O,
+[N][C][NH1][C][Branch1][C][N][=C][C][=C][C][=C][C][=Ring1][#Branch2][Ring1][=Branch1],Nc1[nH]c(N)c2ccccc12,3.42,DPDSFQSSCBFWBA-UHFFFAOYSA-N,,,CHEMBL4466464,,
+[C][C][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][#Branch1],CCc1ccc(C(C)CC(=O)NC2OC(CO)C(O)C(O)C2O)cc1,3.42,HOHFTRIQTPLVFO-UHFFFAOYSA-N,,,,CCc1ccc(C(C)CC(=O)NC2OC(CO)C(O)C(O)C2O)cc1,
+[N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],Nc1cc(F)ccc1C(=O)[O-],3.42,LGPVTNAJFDUWLF-UHFFFAOYSA-M,6950379.0,"cid is 6950379,compound_name is 2-Amino-4-fluorobenzoate,cid_paras is 6950379,Molecular_Weight is 154.12,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 154.03043156,Monoisotopic_Mass is 154.03043156,Topological_Polar_Surface_Area is 66.2,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is -1,Complexity is 157,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1cc(F)ccc1C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC(=O)NC1OC(CO)C(O)C(O)C1O,3.43,UQKBNLXZEGBQAF-UHFFFAOYSA-N,,,,CC(=O)NC(=O)NC1OC(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],3.43,SNTFWDHWLUWNOO-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2],O=C([O-])C1(O)C=CC(O)C(O)C1,3.43,VTEDVYGIJPLVFF-UHFFFAOYSA-M,,,,O=C([O-])C1(O)C=CC(O)C(O)C1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][Branch2][C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][O][O][C][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring1][=N][O],Nc1ncnc2c1ncn2C1OC(C(O)NS(=O)(=O)CC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O)C(O)C1O,3.43,NUNLIVVASBKLSR-UHFFFAOYSA-N,,,,Nc1ncnc2c1ncn2C1OC(C(O)NS(=O)(=O)CC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O)C(O)C1O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,3.43,OIRDTQYFTABQOQ-UHFFFAOYSA-N,191.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Strychnos staudtii, Fritillaria thunbergii, and other organisms with data available.",CHEMBL11909,,
+[O][C][C][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=S][N][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],OCC1OC(NC(=S)N=NCc2ccccc2Cl)C(O)C(O)C1O,3.43,XMGLEELLESIQJJ-UHFFFAOYSA-N,,,,OCC1OC(NC(=S)N=NCc2ccccc2Cl)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring1][Branch1][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,3.43,ZWJUGLBUMFWRAR-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][=Branch1][C][=O][O-1],Cc1[nH]c(-c2ccccc2)nc1C(=O)[O-],3.44,NEDPOZZCAYIDNP-UHFFFAOYSA-M,,,,Cc1[nH]c(-c2ccccc2)nc1C(=O)[O-],
+[C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Ring1][#C][C],CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,3.44,RBQOQRRFDPXAGN-UHFFFAOYSA-N,4938.0,This molecule is an oxopurine.,CHEMBL1079905,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)[O-],3.44,XKZOMGAAUPUXSS-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)[O-],
+[C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],3.45,SAGKBBBKTPWVDE-UHFFFAOYSA-N,,,,CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],
+[C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][=C][Ring1][=Branch2][O],C=CC(C)=CC1(C)SC(=O)C(CC)=C1O,3.45,JXKINNHBIPAUJR-UHFFFAOYSA-N,139033538.0,This molecule is a natural product found in Streptomyces with data available.,,C=CC(C)=CC1(C)SC(=O)C(CC)=C1O,
+[C][C][C][O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][C][=Ring1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2],CCc1oc2cc(S(=O)(=O)N(C)C)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,3.46,FEYGJZKVMASWJB-UHFFFAOYSA-N,,,,CCc1oc2cc(S(=O)(=O)N(C)C)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,
+[N][C][=C][N][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1],Nc1cncc(Cl)n1,3.46,JTPXVCKCLBROOJ-UHFFFAOYSA-N,,,CHEMBL191632,,
+[C][S][C][=N][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2],CSc1nc(C)nc(N)n1,3.46,CQORBMDQIUWHGC-UHFFFAOYSA-N,,,CHEMBL541949,,196113.0
+[C][S][C][=N][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2],CSc1nc(C)nc(N)n1,3.46,CQORBMDQIUWHGC-UHFFFAOYSA-N,,,CHEMBL541949,,196113.0
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCS(=O)(=O)c1ccccc1,3.46,VBQUDDWATQWCPP-UHFFFAOYSA-N,69032.0,This molecule is a sulfonic acid derivative.,CHEMBL162438,,
+[C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],3.46,RWCLSUOSKWTXLA-UHFFFAOYSA-N,,,,CC(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],
+[O][=C][NH1][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=c1[nH]cnc2ccccc12,3.46,QMNUDYFKZYBWQX-UHFFFAOYSA-N,135408753.0,This molecule is a member of quinazolines.,CHEMBL266540,,563.0
+[C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N+1][Branch1][C][C][Branch1][C][C][C],CC(CCC(=O)[O-])[N+](C)(C)C,3.46,RXHVPPWXTMHWGY-UHFFFAOYSA-N,90655245.0,This molecule is a methyl-branched fatty acid.,CHEMBL3234367,,416448.0
+[C][C][C][C][C][C][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCCCCCCCCOC1OC(CO)C(O)C(O)C1O,3.46,QFAPUKLCALRPLH-UHFFFAOYSA-N,24802417.0,"cid is 24802417,compound_name is N-Nonyl-beta-D-glucopyranoside,cid_paras is 24802417,Molecular_Weight is 306.39,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 10,Exact_Mass is 306.20423867,Monoisotopic_Mass is 306.20423867,Topological_Polar_Surface_Area is 99.4,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 263.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCCOC1OC(CO)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C([O-])c1ccnc(C(=O)[O-])c1,3.46,MJIVRKPEXXHNJT-UHFFFAOYSA-L,6950550.0,This molecule is a pyridinedicarboxylate. It is a conjugate base of a lutidinate(1-).,,O=C([O-])c1ccnc(C(=O)[O-])c1,
+[N][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=C][Ring1][P],Nc1cccc(-c2nc(-c3ccccc3)n[nH]2)c1,3.46,KANPBCGVSTVENC-UHFFFAOYSA-N,,,CHEMBL3356574,,431943.0
+[O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],OCC1OC(NC(=S)N=NCc2ccc(O)cc2)C(O)C(O)C1O,3.47,UYTNETCXSPIOSS-UHFFFAOYSA-N,,,,OCC1OC(NC(=S)N=NCc2ccc(O)cc2)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][Ring2][Ring1][C][O][C][O][Ring1][Branch1],O=C([O-])c1c(CN2C(=O)Cc3cc(Cl)ccc32)ccc2c1OCO2,3.47,ZWUIUQQUOGIKGU-UHFFFAOYSA-M,,,,O=C([O-])c1c(CN2C(=O)Cc3cc(Cl)ccc32)ccc2c1OCO2,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)[O-],3.47,BYXHQQCXAJARLQ-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)[O-],
+[O][=C][Branch2][Ring1][S][N][C][=C][C][C][NH1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][C][=Ring1][#C][C][Ring2][Ring1][Ring1][C][C][C][C][NH2+1][Ring1][Branch1],O=C(NC1=CCc2[nH]c(Cc3c[nH]c4ccccc34)nc2C1)C1CCC[NH2+]1,3.47,KAZWSZHGSHOWTO-UHFFFAOYSA-O,,,,O=C(NC1=CCc2[nH]c(Cc3c[nH]c4ccccc34)nc2C1)C1CCC[NH2+]1,
+[N][C][=N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][=N][S][Ring1][S],Nc1nc2ccc(C(=O)NCC(=O)[O-])cc2s1,3.47,JTXHRLUPQXMVPR-UHFFFAOYSA-M,,,,Nc1nc2ccc(C(=O)NCC(=O)[O-])cc2s1,
+[C][C][C][C][Branch1][C][O][C][C][C][C][C][Branch1][N][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][C][Ring1][N][Branch1][C][C][C][C][C][Ring1][P][C][Branch1][C][C][C][C][C][Branch1][C][O][C][C][Ring2][Ring1][N][Ring1][Branch2],CCC1C(O)C2C3CCC(C(C)CCC(=O)[O-])C3(C)CCC2C2(C)CCC(O)CC12,3.48,ZXERDUOLZKYMJM-UHFFFAOYSA-M,,,,CCC1C(O)C2C3CCC(C(C)CCC(=O)[O-])C3(C)CCC2C2(C)CCC(O)CC12,
+[Cl][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O],Clc1ccc(-n2cnnn2)cc1,3.48,FVXFXVKZUVWQGE-UHFFFAOYSA-N,,,CHEMBL440394,,123675.0
+[C][C][C][Branch1][Ring1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][N][O],CCC(CC)C(NC(C)=O)C1C(NC(N)=[NH2+])CC(C(=O)[O-])C1O,3.48,XRQDFNLINLXZLB-UHFFFAOYSA-N,3465281.0,"cid is 3465281,compound_name is (1S,2S,3R,4R)-3-((S)-1-Acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid,cid_paras is 3465281,Molecular_Weight is 328.41,XLogP3 is 0,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 328.21105539,Monoisotopic_Mass is 328.21105539,Topological_Polar_Surface_Area is 151,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 460,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL455019,,
+[C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2],COC1(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1,3.48,NJRVVFURCKKXOD-UHFFFAOYSA-M,,,,COC1(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1,
+[NH3+1][C][Branch2][Branch1][=Branch2][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][S][S][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],3.48,YPZRWBKMTBYPTK-UHFFFAOYSA-L,40467895.0,This molecule is a doubly-charged peptide anion arising from deprotonation of the four carboxy groups and protonation of the two amino groups of glutathione disulfide; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glutathione disulfide.,,[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],O=[N+]([O-])c1ccc2nn[nH]c2c1,3.48,AOCDQWRMYHJTMY-UHFFFAOYSA-N,61301.0,"This molecule appears as a solid or liquid. May explode under prolonged exposure to heat or fire. Primary hazard is blast of an instantaneous explosion, not flying projectiles or fragments.",CHEMBL1414349,,
+[C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],Cc1ccc(O)c(O)c1,3.48,ZBCATMYQYDCTIZ-UHFFFAOYSA-N,9958.0,"This molecule is a methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has a role as a hapten, a carcinogenic agent, an antioxidant, a human metabolite and a plant metabolite., This molecule is a natural product found in Bistorta manshuriensis, Geosmithia langdonii, and Camellia sinensis with data available.",CHEMBL158766,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,3.49,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,3.49,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[NH3+1][C][C][C][NH1+1][C][C][NH1+1][Branch2][Ring2][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][P],[NH3+]CCC[NH+]1CC[NH+](CCCNC(=O)c2cc(OC3OC(CO)C(O)C(O)C3O)cc([N+](=O)[O-])c2)CC1,3.49,UEIGEWJJVQHIAX-UHFFFAOYSA-Q,,,,[NH3+]CCC[NH+]1CC[NH+](CCCNC(=O)c2cc(OC3OC(CO)C(O)C(O)C3O)cc([N+](=O)[O-])c2)CC1,
+[NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]Cc1ccccc1,3.49,WGQKYBSKWIADBV-UHFFFAOYSA-O,4996382.0,This molecule is the conjugate acid of benzylamine; major product at pH 7.3. It is a conjugate acid of a benzylamine.,,[NH3+]Cc1ccccc1,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring1][=N],O=[N+]([O-])c1ccc(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)cc1,3.49,IAYJZWFYUSNIPN-UHFFFAOYSA-N,,,,O=[N+]([O-])c1ccc(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)cc1,
+[O][=C][NH1][C][=Branch1][C][=S][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],O=c1[nH]c(=S)[nH]c2ccccc12,3.49,PUPFOFVEHDNUJU-UHFFFAOYSA-N,,,CHEMBL1232053,,
+[C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(=O)N1CCCC1C(=O)[O-],3.49,GNMSLDIYJOSUSW-UHFFFAOYSA-M,,,,CC(=O)N1CCCC1C(=O)[O-],
+[C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],CC(=O)C(=O)[O-],3.49,LCTONWCANYUPML-UHFFFAOYSA-M,107735.0,"This molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite and a cofactor. It is functionally related to a propionate. It is a conjugate base of a pyruvic acid.",,CC(=O)C(=O)[O-],
+[NH3+1][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S],[NH3+]CC(=O)NC1CC[NH+](Cc2c[nH]c3ccccc23)CC1,3.49,CVIHXVZLCLPGPP-UHFFFAOYSA-P,,,,[NH3+]CC(=O)NC1CC[NH+](Cc2c[nH]c3ccccc23)CC1,
+[O][=C][C][C][Branch2][Ring1][Branch2][C][NH2+1][C][C][C][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2],O=C1CC(C[NH2+]CCCC[NH2+]Cc2cccc(C(=O)[O-])c2)=NC(=O)N1,3.5,BGBQZWFRHNDWMD-UHFFFAOYSA-O,,,,O=C1CC(C[NH2+]CCCC[NH2+]Cc2cccc(C(=O)[O-])c2)=NC(=O)N1,
+[Br][C][=C][N][=C][NH1][Ring1][Branch1],Brc1cnc[nH]1,3.5,FHZALEJIENDROK-UHFFFAOYSA-N,,,CHEMBL1232569,,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(C(=O)[O-])C(C)C,3.5,XYKZAHRDFDIFDK-UHFFFAOYSA-P,,,,CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],CC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,3.51,SNFSYLYCDAVZGP-UHFFFAOYSA-N,,,,CC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,
+[N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ncccc1NCc1ccccc1,3.51,MUKAGFLFIMVSQN-UHFFFAOYSA-N,10397869.0,"cid is 10397869,compound_name is N~3~-Benzylpyridine-2,3-Diamine,cid_paras is 10397869,Molecular_Weight is 199.25,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 199.110947427,Monoisotopic_Mass is 199.110947427,Topological_Polar_Surface_Area is 50.9,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 178,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL435747,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][Ring2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][Ring2][Ring1][Branch2][N][C][Branch1][C][C][=O][C][Ring2][Ring2][=Branch1][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O,3.51,WZZVUHWLNMNWLW-UHFFFAOYSA-N,4695496.0,"cid is 4695496,compound_name is Chitotetraose, tetra-N-acetyl,cid_paras is 4695496,Molecular_Weight is 627.6,XLogP3 is -6.9,Hydrogen_Bond_Donor_Count is 11,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 10,Exact_Mass is 627.24868223,Monoisotopic_Mass is 627.24868223,Topological_Polar_Surface_Area is 295,""Unit"":""Ų"",Heavy_Atom_Count is 43,Formal_Charge is 0,Complexity is 962,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 15,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O,
+[N][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1],Nc1[nH]nc2ccccc12,3.51,YDTDKKULPWTHRV-UHFFFAOYSA-N,13399.0,This molecule is a member of indazoles.,CHEMBL1331627,,243377.0
+[N][C][=N][C][=N][NH1][Ring1][Branch1],Nc1ncn[nH]1,3.51,KLSJWNVTNUYHDU-UHFFFAOYSA-N,1639.0,"This molecule appears as odorless white crystals or white powder. Bitter taste. Melting point 147-159 °C. Sublimes undecomposed at reduced pressure. Used as a post-emergence herbicide., This molecule is a member of the class of triazoles that is 1H-1,2,4-triazole substituted by an amino group at position 3. Used to control annual grasses and aquatic weeds (but not on food crops because it causes cancer in laboratory animals). Its use within the EU was banned from September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as a herbicide, an EC 1.11.1.6 (catalase) inhibitor and a carotenoid biosynthesis inhibitor. It is an aromatic amine and a member of triazoles., This molecule is a colorless, odorless crystalline, aromatic amine with a bitter taste. This molecule is a widely used herbicide for nonfood croplands to control annual and perennial grass type weeds, pondweeds and broad leaf. This substance has a very low acute toxicity in humans and is characterized by skin rash, diarrhea, nausea, vomiting and nose bleeds. This molecule is reasonably anticipated to be a human carcinogen. (NCI05)",CHEMBL232801,,
+[C][C][Branch2][Branch1][#C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][Branch1][C][O][C][Ring2][Ring1][Ring2][Ring1][P][C],CC(CCC(=O)N(CCCNC(=O)C(O)C(O)C(O)C(O)CO)CCCNC(=O)C(O)C(O)C(O)C(O)CO)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,3.52,OJSUWTDDXLCUFR-UHFFFAOYSA-N,3609263.0,"cid is 3609263,compound_name is N-[3-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide,cid_paras is 3609263,Molecular_Weight is 862.1,XLogP3 is -2.1,Hydrogen_Bond_Donor_Count is 14,Hydrogen_Bond_Acceptor_Count is 15,Rotatable_Bond_Count is 22,Exact_Mass is 861.51981869,Monoisotopic_Mass is 861.51981869,Topological_Polar_Surface_Area is 321,""Unit"":""Ų"",Heavy_Atom_Count is 60,Formal_Charge is 0,Complexity is 1350,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 18,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(CCC(=O)N(CCCNC(=O)C(O)C(O)C(O)C(O)CO)CCCNC(=O)C(O)C(O)C(O)C(O)CO)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,
+[N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],Nc1ncnc2[nH]cnc12,3.52,GFFGJBXGBJISGV-UHFFFAOYSA-N,190.0,"This molecule is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine.",CHEMBL226345,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N],O=C([O-])c1ccc(-c2ccc(F)cc2)cc1,3.52,LXWNTLBMNCXRQN-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2ccc(F)cc2)cc1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][NH1+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][C][O],O=C([O-])C(O)C(O)C(O)C(O)C[NH+]1CC(O)C(O)C1CO,3.52,ULVYPTHABPSARY-UHFFFAOYSA-N,,,,O=C([O-])C(O)C(O)C(O)C(O)C[NH+]1CC(O)C(O)C1CO,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,3.52,JINJZWSZQKHCIP-UHFFFAOYSA-M,140510627.0,"cid is 140510627,compound_name is (3R,4R)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate,cid_paras is 140510627,Molecular_Weight is 290.25,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 290.08759147,Monoisotopic_Mass is 290.08759147,Topological_Polar_Surface_Area is 159,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1.0,Complexity is 404.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 4.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,3.52,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[N][C][=N][C][=C][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][NH1][Ring1][O],Nc1ncc(CC([NH3+])C(=O)[O-])[nH]1,3.52,UYEGXSNFZXWSDV-UHFFFAOYSA-N,21864393.0,"cid is 21864393,compound_name is 2-amino-3-(2-amino-1H-imidazol-4-yl)propanoic acid,cid_paras is 21864393,Molecular_Weight is 170.17,XLogP3 is -3.6,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 170.08037557,Monoisotopic_Mass is 170.08037557,Topological_Polar_Surface_Area is 118,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 175.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1160382,,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CS)C(N)=O,3.52,MRCYDUBGKVAXAT-UHFFFAOYSA-P,,,,NC(=[NH2+])NCCCC([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CS)C(N)=O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)[O-],3.52,LKWGVTVKKKGMDA-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)[O-],
+[C][O][C][N+1][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2],COC[n+]1ccc(C(N)=O)cc1,3.52,GOTSPXGRCHINHZ-UHFFFAOYSA-O,,,,COC[n+]1ccc(C(N)=O)cc1,
+[N][#C][C][=C][C][=C][C][=N][NH1][C][Branch1][C][N][=C][Ring1][#Branch2][Ring1][=Branch1],N#Cc1cccc2n[nH]c(N)c12,3.52,KVXRKRURRSOVSJ-UHFFFAOYSA-N,,,CHEMBL2391619,,387236.0
+[C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][C][=C][Ring1][#Branch2][O],C=CC(C)=CC1(C)SC(=O)C(CCC)=C1O,3.52,FWXFBNQENPGUSS-UHFFFAOYSA-N,,,,C=CC(C)=CC1(C)SC(=O)C(CCC)=C1O,
+[C][C][=C][C][=C][=C][C][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=Branch1][C][=O][N][C][Ring2][Ring1][C][=O],CC=CC=C=C1CN(C2OC(CO)C(O)C(O)C2O)C(=O)NC1=O,3.52,GUOBKRHYEGXNCB-UHFFFAOYSA-N,,,,CC=CC=C=C1CN(C2OC(CO)C(O)C(O)C2O)C(=O)NC1=O,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],COc1ccccc1C(Br)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1,3.52,SYGWJIVXYCRFFX-UHFFFAOYSA-N,,,,COc1ccccc1C(Br)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][N][=C][Ring1][P][NH1][Ring2][Ring1][=Branch1],[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCC(=O)NCC(=O)[O-])nc2[nH]1,3.52,WMBGGQNJJUXOQV-UHFFFAOYSA-N,,,,[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCC(=O)NCC(=O)[O-])nc2[nH]1,
+[C][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],Cc1ccnc(N)c1[N+](=O)[O-],3.52,IKMZGACFMXZAAT-UHFFFAOYSA-N,,,CHEMBL3981727,,
+[C][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Cc1[nH]ncc1-c1ccccc1Cl,3.52,COMPGPWYKZNXNH-UHFFFAOYSA-N,,,CHEMBL1400949,,
+[C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],C[N+]1(C)CCCC1C(=O)[O-],3.53,CMUNUTVVOOHQPW-UHFFFAOYSA-N,554.0,This molecule is a proline derivative.,CHEMBL1986864,,
+[O][=C][Branch1][C][O-1][C][C][C][Branch2][Ring2][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][=N][C][=C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])CCC(NS(=O)(=O)c1ccc(COc2ccc(C=C3SC(=O)NC3=O)cc2)cc1)C(=O)[O-],3.53,BZCXCLVFYJNKLW-UHFFFAOYSA-L,,,,O=C([O-])CCC(NS(=O)(=O)c1ccc(COc2ccc(C=C3SC(=O)NC3=O)cc2)cc1)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][N][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,3.53,JJSXHRDRHJUVOO-UHFFFAOYSA-L,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[NH3+1][C][Branch2][Ring1][S][C][NH1+1][C][C][C][Branch1][C][O][NH1+1][Branch1][P][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][C][Ring1][P][O][C][Branch1][C][O][O],[NH3+]C(C[NH+]1CCC(O)[NH+](CC2CCC(C(=O)[O-])CC2)C1O)C(O)O,3.53,XPOZMCZJPIBKNS-UHFFFAOYSA-P,,,,[NH3+]C(C[NH+]1CCC(O)[NH+](CC2CCC(C(=O)[O-])CC2)C1O)C(O)O,
+[O][=C][Branch1][C][O-1][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Ring1][P][O][C][O][Ring1][Branch1],O=C([O-])c1c(CN2C(=O)Cc3ccccc32)ccc2c1OCO2,3.53,WSADZPAZSYSTNO-UHFFFAOYSA-M,,,,O=C([O-])c1c(CN2C(=O)Cc3ccccc32)ccc2c1OCO2,
+[O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring1],O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,3.53,FTVWIRXFELQLPI-UHFFFAOYSA-N,932.0,"This molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones., This molecule is a natural product found in Prunus mume, Helichrysum cephaloideum, and other organisms with data available.",CHEMBL32571,,14395.0
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch2][Branch2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][=Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCCNC(C)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)CC)C(=O)[O-],3.53,BCKVJWSKIURLOY-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCCNC(C)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)CC)C(=O)[O-],
+[O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O],OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,3.53,KQVYYDYNKAKTBP-UHFFFAOYSA-N,,,,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,
+[O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O],OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,3.53,KQVYYDYNKAKTBP-UHFFFAOYSA-N,,,,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,
+[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],c1ccc2[nH]ccc2c1,3.54,SIKJAQJRHWYJAI-UHFFFAOYSA-N,798.0,"This molecule is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Tetrastigma hemsleyanum, Lonicera japonica, and other organisms with data available.",CHEMBL15844,,
+[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(C)C([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)O)C(C)C,3.54,UNMUHSNLGIKZHD-UHFFFAOYSA-O,,,,CC(C)C([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)O)C(C)C,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCS(=O)(=O)Oc1ccccc1,3.54,LJYVSUWJFYSYHT-UHFFFAOYSA-N,18755837.0,"cid is 18755837,compound_name is Phenyl ethanesulfonate,cid_paras is 18755837,Molecular_Weight is 186.23,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 186.03506535,Monoisotopic_Mass is 186.03506535,Topological_Polar_Surface_Area is 51.8,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 209.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CCS(=O)(=O)Oc1ccccc1,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCS(=O)(=O)Oc1ccccc1,3.54,LJYVSUWJFYSYHT-UHFFFAOYSA-N,18755837.0,"cid is 18755837,compound_name is Phenyl ethanesulfonate,cid_paras is 18755837,Molecular_Weight is 186.23,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 186.03506535,Monoisotopic_Mass is 186.03506535,Topological_Polar_Surface_Area is 51.8,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 209.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CCS(=O)(=O)Oc1ccccc1,
+[O][=C][Branch1][C][O-1][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][Ring2][Ring1][C][O][C][O][Ring1][Branch1],O=C([O-])c1c(CN2C(=O)Cc3ccc(Cl)cc32)ccc2c1OCO2,3.54,XVKFXTJLVSDWCE-UHFFFAOYSA-M,,,,O=C([O-])c1c(CN2C(=O)Cc3ccc(Cl)cc32)ccc2c1OCO2,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(C)C)C(=O)[O-],3.54,WLGHAVFORXMZNM-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(C)C)C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,3.54,VXDWXTHZJXLXRX-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,3.55,YAEIKQDHLCFGAA-UHFFFAOYSA-O,,,,COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,
+[C][O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O][O][C],COc1ccc(CCC(=O)[O-])cc1OC,3.55,LHHKQWQTBCTDQM-UHFFFAOYSA-M,,,,COc1ccc(CCC(=O)[O-])cc1OC,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)[O-],3.55,MUBZPKHOEPUJKR-UHFFFAOYSA-L,71081.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is an oxalate and a dicarboxylic acid dianion. It is a conjugate base of an oxalate(1-).,,O=C([O-])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,3.55,JINJZWSZQKHCIP-UHFFFAOYSA-M,140510627.0,"cid is 140510627,compound_name is (3R,4R)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate,cid_paras is 140510627,Molecular_Weight is 290.25,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 290.08759147,Monoisotopic_Mass is 290.08759147,Topological_Polar_Surface_Area is 159,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1.0,Complexity is 404.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 4.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=[N+]([O-])c1ccc(O)cc1,3.55,BTJIUGUIPKRLHP-UHFFFAOYSA-N,980.0,This molecule appears as a white to light yellow crystalline solid. Contact may severely irritate skin and eyes. Poisonous by ingestion and moderately toxic by skin contact.,CHEMBL14130,,
+[C][O][C][=C][C][=C][Branch1][#C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][O][C],COc1ccc(CC(C(=O)[O-])C(=O)[O-])cc1OC,3.55,NQKOQSKMBSAXTD-UHFFFAOYSA-L,,,,COc1ccc(CC(C(=O)[O-])C(=O)[O-])cc1OC,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],3.55,HKEZZWQWXWGASX-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O],CC(C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12,3.55,PUXBGTOOZJQSKH-UHFFFAOYSA-M,,,,CC(C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N],O=C([O-])c1ccc(-c2ccc(F)cc2)cc1,3.55,LXWNTLBMNCXRQN-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2ccc(F)cc2)cc1,
+[NH3+1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S],[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)NC1CC[NH+](Cc2c[nH]c3ccccc23)CC1,3.55,YLGBZXMOCLUOKZ-UHFFFAOYSA-P,,,,[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)NC1CC[NH+](Cc2c[nH]c3ccccc23)CC1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CO)NC(=O)C(CCCCNC(C)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(C)O)C(=O)NC(CCSC)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-],3.56,GRHWNNUMWHFTIG-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(CCCCNC(C)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(C)O)C(=O)NC(CCSC)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][NH1][N+1][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Cl][N][=C][Ring2][Ring1][C][Ring1][#C],O=C([O-])c1c[nH][n+]2c(O)c(Cc3ccccc3)c(Cl)nc12,3.56,XNHZPGCILOSQSX-UHFFFAOYSA-N,,,,O=C([O-])c1c[nH][n+]2c(O)c(Cc3ccccc3)c(Cl)nc12,
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][#C][N][C][=Branch1][C][=O][C][Branch2][#Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)CC)C(=O)[O-],3.56,DNQPIGPGOYNMSO-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)CC)C(=O)[O-],
+[C][C][Branch1][C][C][N][=C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CC(C)N=CC(O)COc1cccc2ccccc12,3.57,LLOTXRYLQVWOGC-UHFFFAOYSA-N,,,,CC(C)N=CC(O)COc1cccc2ccccc12,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(C)C)C(C)O)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,3.57,TVBVLFBAWBXUER-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(C)C)C(C)O)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,
+[C][C][=N][C][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][S][Ring1][=N],CC1=NC2C(OC(CO)C(O)C2O)S1,3.57,DRHXTSWSUAJOJZ-UHFFFAOYSA-N,,,,CC1=NC2C(OC(CO)C(O)C2O)S1,
+[O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C],O=C([O-])COc1ccc(-c2ccc(F)cc2F)cc1,3.57,OIXUCWSQNBIMBL-UHFFFAOYSA-M,,,,O=C([O-])COc1ccc(-c2ccc(F)cc2F)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],3.57,MNGWTRHCILDUGT-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],
+[NH2+1][=C][NH1][C][Branch1][C][O][=C][Branch2][Ring1][Ring1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2],[NH2+]=c1[nH]c(O)c(CCCc2ccc(C(=O)[O-])cc2)c(=O)[nH]1,3.57,GBBVOAWLGQEGEW-UHFFFAOYSA-N,,,,[NH2+]=c1[nH]c(O)c(CCCc2ccc(C(=O)[O-])cc2)c(=O)[nH]1,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],3.57,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[C][NH1+1][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2][C][C][Ring1][=C],C[NH+]1CCN(c2cccc(C[NH3+])c2)CC1,3.57,VKTLTRIKVYJVOX-UHFFFAOYSA-P,,,,C[NH+]1CCN(c2cccc(C[NH3+])c2)CC1,
+[C][C][Branch1][C][C][C][C][Branch1][O][C][N][C][=Branch1][C][=O][C][C][C][NH3+1][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],CC(C)CC(CNC(=O)CCC[NH3+])Cc1ccc2c(c1C(=O)[O-])OCO2,3.57,RVKWMXPCIVFAJW-UHFFFAOYSA-N,,,,CC(C)CC(CNC(=O)CCC[NH3+])Cc1ccc2c(c1C(=O)[O-])OCO2,
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][O][C][C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#C][C],Cc1cc(C)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(CC(=O)[O-])cc2)cc1C,3.57,BCVUJQWONQBDJX-UHFFFAOYSA-M,,,,Cc1cc(C)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(CC(=O)[O-])cc2)cc1C,
+[NH3+1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][O],[NH3+]C1CC(O)C(O)C1O,3.58,UUKWSEIZIMUXPU-UHFFFAOYSA-O,,,,[NH3+]C1CC(O)C(O)C1O,
+[NH3+1][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],3.58,RWSXRVCMGQZWBV-UHFFFAOYSA-M,7048684.0,"This molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.",,[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],
+[N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],Nc1ncnc2nc[nH]c12,3.59,GFFGJBXGBJISGV-UHFFFAOYSA-N,190.0,"This molecule is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine.",CHEMBL226345,,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,3.59,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][C][C][B][Branch1][C][O][O][C][=Branch1][C][=O][O-1],CC([NH3+])(CCCCB(O)O)C(=O)[O-],3.59,VJCNFQNUKLFMMR-UHFFFAOYSA-N,,,CHEMBL1812662,,331930.0
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,3.59,LEOSSOWHBSKZSO-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],CC(C)CC(CNC(=O)Cc1c[nH]c2ccccc12)Cc1ccc2c(c1C(=O)[O-])OCO2,3.59,MHGZHTDTSPSYHZ-UHFFFAOYSA-M,,,,CC(C)CC(CNC(=O)Cc1c[nH]c2ccccc12)Cc1ccc2c(c1C(=O)[O-])OCO2,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)[NH2+]C(C)O)C(=O)NC(C)C(=O)[O-],3.59,RJRCESLWODFRNQ-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)[NH2+]C(C)O)C(=O)NC(C)C(=O)[O-],
+[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][NH1+1][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],O=S(=O)(O)CC[NH+]1CC[NH+](CCO)CC1,3.6,JKMHFZQWWAIEOD-UHFFFAOYSA-P,,,,O=S(=O)(O)CC[NH+]1CC[NH+](CCO)CC1,
+[C][S][C][S][Branch1][C][C][=O],CSCS(C)=O,3.6,OTKFCIVOVKCFHR-UHFFFAOYSA-N,99129.0,This molecule is a sulfoxide.,,CSCS(C)=O,
+[C][C][O][P][=Branch1][C][=O][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C],CCOP(=O)(Cc1ccc(C)cc1)OCC,3.6,QKGBKPZAXXBLJE-UHFFFAOYSA-N,,,,CCOP(=O)(Cc1ccc(C)cc1)OCC,
+[C][C][Branch2][Ring2][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-],3.6,GOCUAJYOYBLQRH-UHFFFAOYSA-M,22848356.0,This molecule is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of haloxyfop-P. It is a conjugate base of a haloxyfop-P. It is an enantiomer of a (S)-haloxyfop(1-).,,CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][C][O],O=C([O-])CCCCO,3.6,PHOJOSOUIAQEDH-UHFFFAOYSA-M,5459830.0,This molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxypentanoic acid. It is functionally related to a valerate. It is a conjugate base of a 5-hydroxypentanoic acid.,,O=C([O-])CCCCO,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],O=C([O-])CCCCCNC(=O)NC1CCCCC1,3.6,KFTVEPYSUSWBRD-UHFFFAOYSA-M,,,,O=C([O-])CCCCCNC(=O)NC1CCCCC1,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=O],CSCCC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C=O,3.6,RQNSSKBJCZRGNS-UHFFFAOYSA-N,,,,CSCCC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C=O,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CNC(=O)C(=O)[O-],3.6,BIMZLRFONYSTPT-UHFFFAOYSA-L,,,,O=C([O-])CNC(=O)C(=O)[O-],
+[C][NH1+1][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S],C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,3.6,GDLIGKIOYRNHDA-UHFFFAOYSA-O,4336361.0,This molecule is an ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a clomipramine.,,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,
+[C][C][O][C][Branch2][Ring1][C][O][C][C][Branch1][Ring1][C][O][O][C][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][NH2+1][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OCC(O)C2O)C(O)C(O)C1[NH2+]C1C(O)C(C)C(O)C(O)C1O,3.6,NJMZSGBZXMLUCS-UHFFFAOYSA-O,,,,CC1OC(OC2C(CO)OCC(O)C2O)C(O)C(O)C1[NH2+]C1C(O)C(C)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O],CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C)C(N)=O,3.6,VWRUAESGJXVANP-UHFFFAOYSA-P,,,,CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C)C(N)=O,
+[N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Nc1nccc(-c2cccnc2)n1,3.6,LQHQKYWYKPLKCH-UHFFFAOYSA-N,12450582.0,"cid is 12450582,compound_name is 4-(Pyridin-3-yl)pyrimidin-2-amine,cid_paras is 12450582,Molecular_Weight is 172.19,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 172.074896272,Monoisotopic_Mass is 172.074896272,Topological_Polar_Surface_Area is 64.7,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 162,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1236798,,229012.0
+[O][=C][Branch1][C][O-1][C][=C][C][=Branch2][Ring2][O][=N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][=N][C][=C][S][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch1][F][C][=Branch1][C][=O][O-1],O=C([O-])C=CC(=NC(=O)c1cc(CNc2ccc(C=C3SC(=S)NC3=O)cc2)ccc1F)C(=O)[O-],3.6,ISFVTZXCZAGEFC-UHFFFAOYSA-L,,,,O=C([O-])C=CC(=NC(=O)c1cc(CNc2ccc(C=C3SC(=S)NC3=O)cc2)ccc1F)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#C][O][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][P][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(OC(C)C([NH3+])C(=O)[O-])OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,3.6,VWNOCGQJSBAAFO-UHFFFAOYSA-N,,,,CC(=O)NC1C(OC(C)C([NH3+])C(=O)[O-])OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,
+[NH3+1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-],3.6,ZJBWCVAEGNLETQ-UHFFFAOYSA-L,,,,[NH3+]C(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-],
+[C][C][C][C][Branch1][Ring2][C][C][C][C][Branch1][C][N][=O],CCCC(CCC)C(N)=O,3.6,OMOMUFTZPTXCHP-UHFFFAOYSA-N,71113.0,"This molecule is a fatty amide derived from valproic acid. It has a role as a metabolite, a teratogenic agent and a geroprotector. It is functionally related to a valproic acid.",CHEMBL93836,,
+[NH3+1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCC([NH3+])C(=O)[O-],3.6,AHLPHDHHMVZTML-UHFFFAOYSA-O,16755646.0,This molecule is an alpha-amino-acid cation. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ornithinium(2+). It is a conjugate acid of an ornithine.,,[NH3+]CCCC([NH3+])C(=O)[O-],
+[C][N+1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#C][C][C][=C][C][=C][O][Ring1][Branch1],C[N+](Cc1cccc(CCc2cccnc2N)c1)Cc1ccco1,3.6,ZNYPJVUDTABABH-UHFFFAOYSA-N,,,,C[N+](Cc1cccc(CCc2cccnc2N)c1)Cc1ccco1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,3.6,INMOOBMAIAWVBW-UHFFFAOYSA-N,24802390.0,"cid is 24802390,compound_name is 1-(4-Nitrophenyl)-3-alpha-D-galactopyranosyl-N-acetyl-alpha-D-galactosaminide,cid_paras is 24802390,Molecular_Weight is 504.4,XLogP3 is -2.0,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 13,Rotatable_Bond_Count is 7,Exact_Mass is 504.15913895,Monoisotopic_Mass is 504.15913895,Topological_Polar_Surface_Area is 233,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 716.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 6,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][Branch1][C][C][Branch1][C][C][C],COC(C(=O)NC1Cc2ccccc2C1)C(O)C(O)C(O)C=CC(C)(C)C,3.6,XTHOIFAGDPGJPZ-UHFFFAOYSA-N,,,,COC(C(=O)NC1Cc2ccccc2C1)C(O)C(O)C(O)C=CC(C)(C)C,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O],CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)O,3.6,VOCUEQMCAAWUAE-UHFFFAOYSA-N,,,,CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)O,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][C][N][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][Ring2][Ring1][C],CC(=O)Nc1cccc(C2=CC(C)N(O)c3ccccc32)c1,3.6,WDZDDFYCVMDHLV-UHFFFAOYSA-N,,,,CC(=O)Nc1cccc(C2=CC(C)N(O)c3ccccc32)c1,
+[C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][N][N][=C][Ring1][=Branch1][N][=Ring1][S],Cc1cc(-c2ccccc2)n2nc(N)nc2n1,3.6,ZCOHGHCESYZASH-UHFFFAOYSA-N,,,CHEMBL1421650,,
+[C][C][Branch2][O][Ring2][N][C][=Branch1][C][=O][C][Branch2][#Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(C)O)C(C)O)C(=O)NC(CCCC[NH3+])C(=O)[O-],3.61,GLXJBOSOLAYNQT-UHFFFAOYSA-N,,,,CC(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(C)O)C(C)O)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S],Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,3.61,LUKBXSAWLPMMSZ-UHFFFAOYSA-N,5056.0,"This molecule is a natural product found in Vitis rotundifolia, Vitis amurensis, and other organisms with data available.",CHEMBL2019155,,350248.0
+[O][C][=C][C][=C][Branch1][P][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S],Oc1ccc(CCc2cc(O)cc(O)c2)cc1,3.61,HITJFUSPLYBJPE-UHFFFAOYSA-N,185914.0,"This molecule is a stilbenol that is 1,1'-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4'. It has a role as a xenobiotic metabolite and a plant metabolite.",CHEMBL111234,,
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,3.61,XUFXOAAUWZOOIT-UHFFFAOYSA-O,86583399.0,This molecule is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring1][Ring1][=N],COc1ccc(CO)c2nc3cccc(C(=O)[O-])c3nc12,3.61,TVCSLGBWHLPONF-UHFFFAOYSA-M,,,,COc1ccc(CO)c2nc3cccc(C(=O)[O-])c3nc12,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)[O-],3.61,ZIKUARAOPHGFBP-UHFFFAOYSA-N,,,,CC(C)CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[NH3+1][C][C][O][N][C][Ring1][Branch1][=O],[NH3+]C1CONC1=O,3.62,DYDCUQKUCUHJBH-UHFFFAOYSA-O,7045654.0,"This molecule is an organic cation that is the conjugate acid of D-cycloserine, obtained by protonation of the amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a D-cycloserine.",,[NH3+]C1CONC1=O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C([O-])c1ccc(O)cc1,3.62,FJKROLUGYXJWQN-UHFFFAOYSA-M,54675830.0,"This molecule is the conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a benzoate. It is a conjugate base of a 4-hydroxybenzoic acid.",,O=C([O-])c1ccc(O)cc1,
+[C][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][O-1],C=C(OC1C=CC=C(C(=O)[O-])C1=O)C(=O)[O-],3.62,QRMDWNYKIBECAX-UHFFFAOYSA-L,,,,C=C(OC1C=CC=C(C(=O)[O-])C1=O)C(=O)[O-],
+[C][O][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],COC(=O)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,3.62,WBRZAMFFUKWSQR-UHFFFAOYSA-O,,,,COC(=O)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,
+[C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1],CNC(=O)C1CC(O)CN1C(=O)Cc1cc(C)no1,3.62,RKIBNEDMQYMQFM-UHFFFAOYSA-N,,,,CNC(=O)C1CC(O)CN1C(=O)Cc1cc(C)no1,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccccc1)C(=O)[O-],3.62,COLNVLDHVKWLRT-UHFFFAOYSA-N,994.0,This molecule is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.,CHEMBL25080,,
+[C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][C][O][Ring1][=Branch1],CNC(=O)c1scc2c1OCCO2,3.62,MXUQWUJJYQPEJH-UHFFFAOYSA-N,,,CHEMBL3110245,,401329.0
+[C][C][=C][N][Branch1][P][C][C][O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=Ring1][P],c1ccn(CCOc2ccc3[nH]ccc3c2)c1,3.63,NSZDJRLPCLOQAM-UHFFFAOYSA-N,,,,c1ccn(CCOc2ccc3[nH]ccc3c2)c1,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],3.63,VNQMYCISWSXLEV-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[NH3+1][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2],[NH3+]Cc1csc(-c2cccs2)n1,3.63,VZBJIPJKJKKWPH-UHFFFAOYSA-O,6932043.0,"cid is 6932043,compound_name is (2-Thiophen-2-yl-1,3-thiazol-4-yl)methylazanium,cid_paras is 6932043,Molecular_Weight is 197.3,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 197.02071564,Monoisotopic_Mass is 197.02071564,Topological_Polar_Surface_Area is 97,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 1,Complexity is 154,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]Cc1csc(-c2cccs2)n1,
+[C][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=C][O][NH1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][C][Branch1][C][C][=O],CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O,3.63,DPBKLIVPNYGQQG-UHFFFAOYSA-N,,,CHEMBL3787231,,520586.0
+[C][NH1+1][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1],C[NH+](C)CC(c1ccc(O)cc1)C1(O)CCCCC1,3.63,KYYIDSXMWOZKMP-UHFFFAOYSA-O,,,,C[NH+](C)CC(c1ccc(O)cc1)C1(O)CCCCC1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][F][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C([O-])C(F)=Cc1ccc(O)cc1,3.64,SBIZDOWXYPNTOJ-UHFFFAOYSA-M,,,,O=C([O-])C(F)=Cc1ccc(O)cc1,
+[C][O][C][=C][C][Branch1][C][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][P][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][=C][C][Ring1][=Branch1][O][C][Ring1][P][=C][Ring2][Ring1][=Branch1],COc1cc(C)c2ccc(O)c(C(=O)OC3C(O)C=CC3O)c2c1,3.64,XILHLKXLRFUQFI-UHFFFAOYSA-N,446415.0,This molecule is a solid. This compound belongs to the naphthalenecarboxylic acids and derivatives. These are compounds containing a napthalene moiety with a ring carbon which bears a carboxylic acid group or a derivative. This drug targets the protein neocarzinostatin.,,COc1cc(C)c2ccc(O)c(C(=O)OC3C(O)C=CC3O)c2c1,
+[O][=C][Branch1][C][O-1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][C][=N][C][=C][C][=C][Ring1][N][Ring1][=Branch1],O=C([O-])COc1c(C(=O)[O-])sc2ncccc12,3.64,JGZSWLHKOMFYHS-UHFFFAOYSA-L,,,,O=C([O-])COc1c(C(=O)[O-])sc2ncccc12,
+[C][C][C][Branch1][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)[O-],3.64,GIEXXCCCCFQAIN-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)[O-],
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCN(CC)C(=O)C1OC(C(=O)[O-])=CC([NH3+])C1NC(C)=O,3.64,YQUCNOUQEZHVSC-UHFFFAOYSA-N,,,,CCN(CC)C(=O)C1OC(C(=O)[O-])=CC([NH3+])C1NC(C)=O,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][=C][Ring1][=Branch2][NH1][Ring1][=C],[NH2+]=c1[nH]c(=O)c2ncc(C(=O)[O-])nc2[nH]1,3.64,NZLJLZVXWBEGCE-UHFFFAOYSA-N,,,CHEMBL1738820,,322902.0
+[C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][Ring1][S],CC(=O)N1CCC(C(=O)Nc2ccc(C)cn2)CC1,3.64,LDNVJBRMIHEEJK-UHFFFAOYSA-N,6469269.0,"CID is 6469269,compound_name is 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide,cid_paras is 6469269,Molecular_Weight is 261.32,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 261.147726857,Monoisotopic_Mass is 261.147726857,Topological_Polar_Surface_Area is 62.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 338.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)N1CCC(C(=O)Nc2ccc(C)cn2)CC1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2],O=C([O-])C1(O)CC(O)C(O)C(O)C1,3.64,AAWZDTNXLSGCEK-UHFFFAOYSA-M,,,,O=C([O-])C1(O)CC(O)C(O)C(O)C1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2],O=C([O-])C1(O)CC(O)C(O)C(O)C1,3.64,AAWZDTNXLSGCEK-UHFFFAOYSA-M,,,,O=C([O-])C1(O)CC(O)C(O)C(O)C1,
+[C][C][C][Branch1][Ring1][C][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][O][C][O],CCC(CC)Nc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(CO)CO,3.65,BNIJJJRESBVRNB-UHFFFAOYSA-M,,,,CCC(CC)Nc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(CO)CO,
+[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1],Cc1oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1C(=O)[O-],3.65,UZVVWRBCUSWUON-UHFFFAOYSA-M,,,,Cc1oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1C(=O)[O-],
+[C][NH1+1][Branch1][C][C][C][C][=C][C][Branch1][C][I][=C][C][Branch1][C][I][=C][Ring1][Branch2][O],C[NH+](C)Cc1cc(I)cc(I)c1O,3.65,LVWAQPDXJVXTDR-UHFFFAOYSA-O,,,,C[NH+](C)Cc1cc(I)cc(I)c1O,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],O=C([O-])CCCCCCCCC(=O)[O-],3.66,CXMXRPHRNRROMY-UHFFFAOYSA-L,1549016.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid dianion and a sebacate. It is a conjugate base of a sebacic acid.,,O=C([O-])CCCCCCCCC(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][N][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCCCNC(C)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)CNC(=O)C[NH3+])C(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],3.66,PNFVIIZJDHXHPI-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCCCNC(C)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)CNC(=O)C[NH3+])C(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],
+[N][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][#C],Nc1nc(CCc2ccccc2)cc(=O)[nH]1,3.66,CNBSPUGFNQVSJS-UHFFFAOYSA-N,,,CHEMBL235821,,149230.0
+[NH3+1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N],[NH3+]CCc1ccc(O)c(C2CCCCC2)c1,3.66,DOCCSEDGBYCYLS-UHFFFAOYSA-O,,,,[NH3+]CCc1ccc(O)c(C2CCCCC2)c1,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][NH1][Ring1][#Branch2],[NH2+]=c1[nH]c(=O)c2cc[nH]c2[nH]1,3.66,OLAFFPNXVJANFR-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=O)c2cc[nH]c2[nH]1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][O],O=C([O-])C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,3.66,JYTUSYBCFIZPBE-UHFFFAOYSA-M,72715775.0,"This molecule is a carbohydrate acid anion that is the conjugate base of cellobionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a cellobionic acid.",,O=C([O-])C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],O=C([O-])Cc1ccc(O)c(O)c1,3.66,CFFZDZCDUFSOFZ-UHFFFAOYSA-M,5460350.0,"This molecule is a dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is functionally related to a phenylacetate. It is a conjugate base of a (3,4-dihydroxyphenyl)acetic acid.",,O=C([O-])Cc1ccc(O)c(O)c1,
+[C][N][C][=N][C][Branch1][C][N][=C][N][=C][N][=C][Ring1][#Branch2][Ring1][Branch1],Cn1cnc(N)c2ncnc1-2,3.66,FSASIHFSFGAIJM-UHFFFAOYSA-N,,,CHEMBL292268,,
+[C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][C][C][Branch1][C][O][C][Branch1][C][O][C][O],CCC(=O)NC1C(O)CC(OCc2ccccc2)(C(=O)[O-])OC1C(O)C(O)CO,3.67,XDURJXFZCXMSHL-UHFFFAOYSA-M,,,,CCC(=O)NC1C(O)CC(OCc2ccccc2)(C(=O)[O-])OC1C(O)C(O)CO,
+[O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S],Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,3.67,LUKBXSAWLPMMSZ-UHFFFAOYSA-N,5056.0,"This molecule is a natural product found in Vitis rotundifolia, Vitis amurensis, and other organisms with data available.",CHEMBL2019155,,350248.0
+[C][N][C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][N][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][=C][Ring1][Branch2][Ring1][P],CN1CC(CC(C)(C)O)N=C2C(=O)NC(=[NH2+])N=C21,3.67,VVBVUWZLAJRQKM-UHFFFAOYSA-O,,,,CN1CC(CC(C)(C)O)N=C2C(=O)NC(=[NH2+])N=C21,
+[C][C][C][N][C][=N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring1][N],CC1CNC2=NC(=N)NC(=O)C2=N1,3.67,QARNTSWBYSPKTL-UHFFFAOYSA-N,,,,CC1CNC2=NC(=N)NC(=O)C2=N1,
+[C][O][C][=C][C][=C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring2][Ring1],COc1ccc(CNC(=O)c2cc3ccccc3cc2C[NH+](C)Cc2cccc(OC)c2C(=O)[O-])cc1,3.67,CVSZNTHCTXGQIY-UHFFFAOYSA-N,,,,COc1ccc(CNC(=O)c2cc3ccccc3cc2C[NH+](C)Cc2cccc(OC)c2C(=O)[O-])cc1,
+[C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][O][C][=Branch1][C][=O][O-1],Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2cc(Br)cs2)cc1C(=O)[O-],3.67,YQDONULRFRLRSB-UHFFFAOYSA-M,,,,Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2cc(Br)cs2)cc1C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)[O-],3.67,YJLLDEWZINVWET-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][C][Branch1][Ring1][C][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,3.67,YWAYRCRFIWCXTL-UHFFFAOYSA-N,,,,CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,
+[O][=C][Branch1][C][O-1][C][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][Ring1][=N][Cl],O=C([O-])c1cc2[nH]c3ccccc3c2cc1Cl,3.67,JNPKOQZIRDEZCY-UHFFFAOYSA-M,,,,O=C([O-])c1cc2[nH]c3ccccc3c2cc1Cl,
+[N][C][=N][C][NH1][C][Branch1][C][I][=N][C][=Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],Nc1nc2[nH]c(I)nc2c(=O)[nH]1,3.68,SXGFECRAKVVEJT-UHFFFAOYSA-N,,,,Nc1nc2[nH]c(I)nc2c(=O)[nH]1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)O,3.68,VEFVWLUYDVJQOU-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)O,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Branch1][N][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch2][Ring1][Branch1][C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O],CC(=O)NC1C(OC2C(O)C(O)OC(CO)C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O,3.68,UIIFRTWGBXCUGH-UHFFFAOYSA-N,,,,CC(=O)NC1C(OC2C(O)C(O)OC(CO)C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=N][C][S][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][S][O],Nc1ncnc2c1ncn2C1OC(CSSCc2ccccc2)C(O)C1O,3.68,DBQUNXDCOIKHGM-UHFFFAOYSA-N,,,,Nc1ncnc2c1ncn2C1OC(CSSCc2ccccc2)C(O)C1O,
+[C][O][C][=C][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Ring1][N][=C][Ring1][S],COc1ccc2[nH]c(C(=O)NS(C)(=O)=O)cc2c1,3.68,DXGOZIMONBKDBI-UHFFFAOYSA-N,,,,COc1ccc2[nH]c(C(=O)NS(C)(=O)=O)cc2c1,
+[N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][N][Branch1][Ring1][C][=O][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C][N][Ring2][Ring1][#C],Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)CN2,3.68,VVIAGPKUTFNRDU-UHFFFAOYSA-L,135823198.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5-formyltetrahydrofolic acid. It is a conjugate base of a 5-formyltetrahydrofolic acid.,,Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)CN2,
+[O][=C][Branch1][C][O-1][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],O=C([O-])C(Oc1ccc(Br)cc1)C(=O)[O-],3.68,GZMFZHIPGZSUHI-UHFFFAOYSA-L,,,,O=C([O-])C(Oc1ccc(Br)cc1)C(=O)[O-],
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccccc1)C(=O)[O-],3.68,COLNVLDHVKWLRT-UHFFFAOYSA-N,994.0,This molecule is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.,CHEMBL25080,,
+[O][=C][Branch1][C][O-1][C][C][O][C][C][=C][C][NH2+1][C][Ring1][=Branch1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Ring1][=N][C][=Branch1][C][=O][O-1],O=C([O-])CC12OC3C=CC[NH2+]C3C1C(=O)NC2C(=O)[O-],3.68,RVLCVCHOUKAPIG-UHFFFAOYSA-M,,,,O=C([O-])CC12OC3C=CC[NH2+]C3C1C(=O)NC2C(=O)[O-],
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][#Branch2],[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCCNC(=O)Nc3ccccc3)nc2[nH]1,3.68,UGNDSTADFKFZJF-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCCNC(=O)Nc3ccccc3)nc2[nH]1,
+[O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O],OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,3.68,KQVYYDYNKAKTBP-UHFFFAOYSA-N,,,,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,
+[C][C][Branch1][C][C][C][Branch2][=Branch2][S][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CO)C(=O)[O-],3.69,UETNCZKDNDEPOD-UHFFFAOYSA-P,,,,CC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CO)C(=O)[O-],
+[N][C][=N][C][=C][Branch2][Ring1][Ring2][N][=C][N][Ring1][Branch1][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][C],Nc1nc2c(ncn2C2CC(O)C(CO)O2)c(=O)[nH]1,3.69,YKBGVTZYEHREMT-UHFFFAOYSA-N,135402018.0,This molecule is a natural product found in Ctenodiscus crispatus with data available.,,Nc1nc2c(ncn2C2CC(O)C(CO)O2)c(=O)[nH]1,
+[O][=C][C][=C][N][Branch2][Ring1][=Branch1][C][O][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][C][Ring1][N][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2],O=c1ccn(C2OC(C[NH+]3CCCC3)C(O)C2O)c(=O)[nH]1,3.69,RPODXOXNOBCNGM-UHFFFAOYSA-O,,,,O=c1ccn(C2OC(C[NH+]3CCCC3)C(O)C2O)c(=O)[nH]1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Ring2][Ring1][#C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,3.69,SRHNADOZAAWYLV-UHFFFAOYSA-N,,,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,
+[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring1][=C],COC(=O)c1cc(N)cc(-c2c(C)noc2C)c1,3.69,CEGDWRFGPGOTIM-UHFFFAOYSA-N,,,CHEMBL3753410,,515808.0
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(O)OC(CO)C(O)C1O,3.7,OVRNDRQMDRJTHS-UHFFFAOYSA-N,899.0,This molecule is a N-acyl-hexosamine.,CHEMBL83479,,
+[C][C][C][Branch1][Ring1][C][=O][C][Branch2][Ring1][=Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1],CCC(C=O)C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-],3.7,JPQYVEFTAZEPOD-UHFFFAOYSA-M,,,,CCC(C=O)C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][=N][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][=C][O][C][Ring2][Ring1][=Branch2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OS(=O)(=O)[O-])C2O)C1OC1OC(C)C(O)C(O)C1O,3.7,SQDFRWJUKVCUOT-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OS(=O)(=O)[O-])C2O)C1OC1OC(C)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2],O=C([O-])C1(O)C=CC(O)C(O)C1,3.7,VTEDVYGIJPLVFF-UHFFFAOYSA-M,,,,O=C([O-])C1(O)C=CC(O)C(O)C1,
+[C][C][C][C][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1],CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21,3.7,TUOSCZDRWRYPRS-UHFFFAOYSA-N,,,CHEMBL113690,,
+[C][C][C][C][N][C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring1],CCCCn1c(Cc2ccc(OC)cc2)nc2c(N)ncnc21,3.7,NVYATAJRTRFKSW-UHFFFAOYSA-N,,,CHEMBL112834,,
+[C][C][C][C][N][C][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][Cl][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch2],CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21,3.7,IVPCTHKPOPQMSX-UHFFFAOYSA-N,,,CHEMBL112896,,
+[C][#C][C][C][C][N][C][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][Cl][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch2],C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21,3.7,WUJFGZAAFADPSF-UHFFFAOYSA-N,,,CHEMBL326523,,
+[O][=C][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F],O=C([O-])C(F)(F)F,3.7,DTQVDTLACAAQTR-UHFFFAOYSA-M,84468.0,This molecule is a monocarboxylic acid anion. It is functionally related to an acetate. It is a conjugate base of a trifluoroacetic acid.,,O=C([O-])C(F)(F)F,
+[O][=C][Branch1][C][O-1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])CC(Cc1ccccc1)C(=O)[O-],3.7,GTOFKXZQQDSVFH-UHFFFAOYSA-L,5043349.0,This molecule is a dicarboxylic acid dianion that is the conjugate base of 2-benzylsuccinic acid. It has a role as a bacterial xenobiotic metabolite. It is functionally related to a succinate(2-). It is a conjugate base of a 2-benzylsuccinic acid.,,O=C([O-])CC(Cc1ccccc1)C(=O)[O-],
+[O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Oc1c2ccccc2cc2ccccc12,3.7,AUKRYONWZHRJRE-UHFFFAOYSA-N,10731.0,This molecule is an anthrol. It is a tautomer of an anthrone.,,Oc1c2ccccc2cc2ccccc12,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][P][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring2][Ring1][Ring1][O],COC1OC(CO)C(O)C(OC2OCC(O)C(O)C2O)C1O,3.7,RPCDBSDFHHBGEU-UHFFFAOYSA-N,21771330.0,"cid is 21771330,compound_name is Lyx(a1-3)a-Man1Me,cid_paras is 21771330,Molecular_Weight is 326.3,XLogP3 is -3.6,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 4,Exact_Mass is 326.12129689,Monoisotopic_Mass is 326.12129689,Topological_Polar_Surface_Area is 158,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 355.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 9,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC1OC(CO)C(O)C(OC2OCC(O)C(O)C2O)C1O,
+[N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][Branch2][Ring1][=N][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][#Branch1],NC(=[NH2+])Nc1ccc(CC(NC(=O)CSc2ccc(Cl)cc2)C(N)=O)cc1,3.7,IEEYGOJDTRVYGR-UHFFFAOYSA-O,,,,NC(=[NH2+])Nc1ccc(CC(NC(=O)CSc2ccc(Cl)cc2)C(N)=O)cc1,
+[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],Nc1nc2ccccc2[nH]1,3.7,JWYUFVNJZUSCSM-UHFFFAOYSA-N,13624.0,"Plates (in water); white powder. (NTP, 1992)",CHEMBL305513,,38785.0
+[O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C],O=C(c1ccncc1)c1ccc(OCC[NH+]2CCCC2)cc1,3.7,AFGONOGEOHNVPG-UHFFFAOYSA-O,,,,O=C(c1ccncc1)c1ccc(OCC[NH+]2CCCC2)cc1,
+[C][S][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CSCCC(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,3.7,XKHNDTVCRRNEDP-UHFFFAOYSA-J,,,,CSCCC(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=NH2+1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C][=O],CC1(C)NC(=[NH2+])N(Cc2cccc(Cl)c2)C1=O,3.7,NFQQEWLVDJRZJJ-UHFFFAOYSA-O,,,,CC1(C)NC(=[NH2+])N(Cc2cccc(Cl)c2)C1=O,
+[O][C][C][O][C][Branch1][P][N][C][=Branch1][C][=S][N][=N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(NC(=S)N=NCc2ccncc2)C(O)C(O)C1O,3.7,ZIWIJAYIGLKGRL-UHFFFAOYSA-N,,,,OCC1OC(NC(=S)N=NCc2ccncc2)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2],O=C([O-])C1(O)C=CC(O)C(O)C1,3.7,VTEDVYGIJPLVFF-UHFFFAOYSA-M,,,,O=C([O-])C1(O)C=CC(O)C(O)C1,
+[C][C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Ring1][=C][=C][Ring1][=Branch1][Ring1][O],CC1(O)CCN2C(=O)CCc3cccc1c32,3.7,FHMNDLFMEHZYLO-UHFFFAOYSA-N,3694944.0,"cid is 3694944,compound_name is 10-Hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one,cid_paras is 3694944,Molecular_Weight is 217.26,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 217.110278721,Monoisotopic_Mass is 217.110278721,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 317,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Solubility is 19.3[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1702690,,322207.0
+[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],[NH3+]C(CO)C(=O)[O-],3.7,MTCFGRXMJLQNBG-UHFFFAOYSA-N,6857552.0,"This molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of serine. It is a tautomer of a serine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,[NH3+]C(CO)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],O=C([O-])c1sccc1S(=O)(=O)NC1CC1,3.7,LMYZTCQLGNOUQX-UHFFFAOYSA-M,,,,O=C([O-])c1sccc1S(=O)(=O)NC1CC1,
+[N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=NH2+1][O][C][Ring1][=C][C][Ring2][Ring1][C],N#Cc1cccnc1N1CCC2(c3ccc(F)cc3F)NC(=[NH2+])OC2C1,3.7,RDCJBIHDYIOWEV-UHFFFAOYSA-O,,,,N#Cc1cccnc1N1CCC2(c3ccc(F)cc3F)NC(=[NH2+])OC2C1,
+[N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][O][C][=Branch1][C][=NH2+1][N][C][Ring1][=Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C],N#Cc1cccnc1N1CCC2OC(=[NH2+])NC2(c2ccc(F)cc2F)C1,3.7,UKQSZNNDBLMQNX-UHFFFAOYSA-O,,,,N#Cc1cccnc1N1CCC2OC(=[NH2+])NC2(c2ccc(F)cc2F)C1,
+[NH2+1][=C][N][C][=Branch1][C][=O][C][=Branch1][=N][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][=C],[NH2+]=C1NC(=O)C(=Cc2ccc(O)cc2)S1,3.7,YBHQCJILTOVLHD-UHFFFAOYSA-O,,,,[NH2+]=C1NC(=O)C(=Cc2ccc(O)cc2)S1,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][N][=N][NH1][N][=Ring1][Branch1],O=C1c2ccccc2C(=O)N1CCc1nn[nH]n1,3.71,DEOJDUHRJBKATO-UHFFFAOYSA-N,,,CHEMBL1213406,,
+[C][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][N][C][C][C][C][C][O][Ring1][Branch1],Cc1cc(-c2csc(N)n2)c(C)n1CC1CCCO1,3.71,IUSOSUNODUAXAY-UHFFFAOYSA-N,,,CHEMBL3233608,,416138.0
+[N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1,3.71,ZBPLOVFIXSTCRZ-UHFFFAOYSA-M,16760207.0,"This molecule is the anion formed by deprotonating bromfenac at the carboxyl proton. It is a monocarboxylic acid anion, an organobromine compound, a member of benzophenones and an aromatic amino-acid anion. It is a conjugate base of a bromfenac.",,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C([O-])Cc1cccc([N+](=O)[O-])c1,3.72,WUKHOVCMWXMOOA-UHFFFAOYSA-M,6931646.0,"cid is 6931646,compound_name is 2-(3-Nitrophenyl)acetate,cid_paras is 6931646,Molecular_Weight is 180.14,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 180.02968267,Monoisotopic_Mass is 180.02968267,Topological_Polar_Surface_Area is 86,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -1,Complexity is 205,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])Cc1cccc([N+](=O)[O-])c1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Ring2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Ring2][Ring1][Ring2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][=C][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(OS(=O)(=O)[O-])C1O,3.72,ABZKLZZRLAPTDK-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)OC(CO)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(OS(=O)(=O)[O-])C1O,
+[O][=C][Branch1][C][O-1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])CC(C(=O)[O-])C(O)C(=O)[O-],3.72,ODBLHEXUDAPZAU-UHFFFAOYSA-K,5460172.0,This molecule is propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an isocitrate(2-).,,O=C([O-])CC(C(=O)[O-])C(O)C(=O)[O-],
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,3.72,DLRVVLDZNNYCBX-UHFFFAOYSA-N,872.0,This molecule is a glycoside.,,OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O,3.72,ZNZZFYDGEBHANK-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O,
+[C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch2][Ring1][S][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#C][O][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring2][Ring1][#C],C=CCOC1(C(=O)[O-])CC(OC2(C(=O)[O-])OC(C(O)CO)C(O)C(O)C2O)C(O)C(C(O)CO)O1,3.72,CBLVSHOFDDLBOI-UHFFFAOYSA-L,,,,C=CCOC1(C(=O)[O-])CC(OC2(C(=O)[O-])OC(C(O)CO)C(O)C(O)C2O)C(O)C(C(O)CO)O1,
+[O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(O)C(=O)[O-],3.72,HWXBTNAVRSUOJR-UHFFFAOYSA-L,4609868.0,This molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid dianion and a 2-hydroxyglutarate. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-hydroxyglutarate(1-).,,O=C([O-])CCC(O)C(=O)[O-],
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O,3.72,QIGJYVCQYDKYDW-UHFFFAOYSA-N,4195243.0,This molecule is a glycoside.,,OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O,
+[C][C][=C][C][=C][Branch2][Ring1][N][C][N][=N][C][=Branch1][C][=S][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][#Branch1],Cc1ccc(CN=NC(=S)NC2OC(CO)C(O)C(O)C2O)cc1,3.72,QVVIXDOSSOQBLP-UHFFFAOYSA-N,,,,Cc1ccc(CN=NC(=S)NC2OC(CO)C(O)C(O)C2O)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][=N][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)C)C(C)O)C(C)CC)C(=O)[O-],3.72,JTTKYIFQQVZFGJ-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)C)C(C)O)C(C)CC)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Branch2][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][S][C][=Branch1][C][=O][N][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)CC)C(C)O)C(C)O)C(C)C,3.72,XWGDDUMTTIJJPU-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)CC)C(C)O)C(C)O)C(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)O)C(C)C,3.72,BRCBFGJEESMIKW-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)O)C(C)C,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][O],CC(C)CC([NH3+])C(=O)NO,3.72,UJJHPFLWSVFLBE-UHFFFAOYSA-O,,,,CC(C)CC([NH3+])C(=O)NO,
+[C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2],c1ccc2n[nH]cc2c1,3.73,BAXOFTOLAUCFNW-UHFFFAOYSA-N,9221.0,This molecule is an indazole. It is a tautomer of a 2H-indazole.,CHEMBL86795,,49867.0
+[C][O][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2],COc1cccc(C[NH3+])c1,3.73,GRRIMVWABNHKBX-UHFFFAOYSA-O,,,,COc1cccc(C[NH3+])c1,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O,3.73,IZLVHFGFABQDGJ-UHFFFAOYSA-Q,,,,CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O,
+[C][O][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2],COc1cccc(C[NH3+])c1,3.73,GRRIMVWABNHKBX-UHFFFAOYSA-O,,,,COc1cccc(C[NH3+])c1,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N],CC(=O)NCCCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,3.73,PLVLNQXPBPJKEB-UHFFFAOYSA-P,,,,CC(=O)NCCCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,3.74,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[O][C][C][O][C][Branch2][=Branch2][O][O][C][C][O][C][Branch2][#Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][=Branch1][O][O],OCC1OC(OCC2OC(OC3C(COC4OC(CO)C(O)C(O)C4O)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,3.74,GXRXLUXHVJHSCN-UHFFFAOYSA-N,23586000.0,"cid is 23586000,compound_name is Man(b1-4)[Gal(a1-6)]Man(b1-4)[Gal(a1-6)]Man(b1-4)Man(b1-4)b-Man,cid_paras is 23586000,Molecular_Weight is 1153.0,XLogP3 is -14.4,Hydrogen_Bond_Donor_Count is 23,Hydrogen_Bond_Acceptor_Count is 36,Rotatable_Bond_Count is 19,Exact_Mass is 1152.3803286,Monoisotopic_Mass is 1152.3803286,Topological_Polar_Surface_Area is 585,""Unit"":""Ų"",Heavy_Atom_Count is 78,Formal_Charge is 0,Complexity is 1820.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 35,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,OCC1OC(OCC2OC(OC3C(COC4OC(CO)C(O)C(O)C4O)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,
+[N][C][=Branch1][C][=O][C][C][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH3+])C(=O)NC(CO)C(=O)NC(CO)C(=O)[O-],3.74,GKSBBKFTDAGRHN-UHFFFAOYSA-N,,,,NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH3+])C(=O)NC(CO)C(=O)NC(CO)C(=O)[O-],
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][Ring1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O],CN(C)c1ccc(O)c2c1CC1CC3C([NH+](C)C)C(O)C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O,3.74,TUDRLXFHASYWHD-UHFFFAOYSA-O,,,,CN(C)c1ccc(O)c2c1CC1CC3C([NH+](C)C)C(O)C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O,
+[O][=C][Branch1][C][O-1][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O],O=C([O-])c1cnc(-c2ccccc2)[nH]1,3.74,XCAXKZJNJCKTQH-UHFFFAOYSA-M,6933354.0,"cid is 6933354,compound_name is 2-phenyl-1H-imidazole-5-carboxylate,cid_paras is 6933354,Molecular_Weight is 187.17,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 187.050752470,Monoisotopic_Mass is 187.050752470,Topological_Polar_Surface_Area is 68.8,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is -1,Complexity is 209,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1cnc(-c2ccccc2)[nH]1,
+[N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],Nc1ncnc2[nH]cnc12,3.74,GFFGJBXGBJISGV-UHFFFAOYSA-N,190.0,"This molecule is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine.",CHEMBL226345,,
+[O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],OCC1OC(NC(=S)N=NCc2cccc(O)c2)C(O)C(O)C1O,3.74,LQBIUNSKGHQXOO-UHFFFAOYSA-N,,,,OCC1OC(NC(=S)N=NCc2cccc(O)c2)C(O)C(O)C1O,
+[C][S][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)O)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NCC(=O)NC(CO)C(=O)[O-],3.74,NBVNUFQUAOYRCD-UHFFFAOYSA-M,,,,CSCCC(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)O)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NCC(=O)NC(CO)C(=O)[O-],
+[C][S][C][C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)[O-],3.74,YCPXJESSDXIJJM-UHFFFAOYSA-P,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)[O-],
+[C][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],3.74,UBJBVHUMUNJXGL-UHFFFAOYSA-L,,,,CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][O][C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][C][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][#Branch2][O][C][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][C][O][C][Ring2][Ring2][#C][Branch1][C][C][O],CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,3.75,ULGZDMOVFRHVEP-UHFFFAOYSA-O,4713001.0,"cid is 4713001,compound_name is [2-[[14-Ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium,cid_paras is 4713001,Molecular_Weight is 734.9,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 13,Rotatable_Bond_Count is 7,Exact_Mass is 734.46906622,Monoisotopic_Mass is 734.46906622,Topological_Polar_Surface_Area is 195,""Unit"":""Ų"",Heavy_Atom_Count is 51,Formal_Charge is 1,Complexity is 1180,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 18,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,
+[O][=C][Branch2][Ring1][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C(Cn1cc(-c2ccccc2)nn1)NC1OC(CO)C(O)C(O)C1O,3.75,NWFJPPOXTYDHDB-UHFFFAOYSA-N,24757924.0,"cid is 24757924,compound_name is N-[(4-Phenyl-1h-1,2,3-Triazol-1-Yl)acetyl]-Beta-D-Glucopyranosylamine,cid_paras is 24757924,Molecular_Weight is 364.35,XLogP3 is -1.3,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 364.13828437,Monoisotopic_Mass is 364.13828437,Topological_Polar_Surface_Area is 150,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 478.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(Cn1cc(-c2ccccc2)nn1)NC1OC(CO)C(O)C(O)C1O,
+[O][=C][C][=C][N][Branch2][Ring1][#Branch1][C][O][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][=N][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1],O=c1ccn(C2OC(C[NH+]3CCOCC3)C(O)C2O)c(=O)[nH]1,3.75,LZYQLCIKQTYBER-UHFFFAOYSA-O,,,,O=c1ccn(C2OC(C[NH+]3CCOCC3)C(O)C2O)c(=O)[nH]1,
+[C][O][N][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C][Ring1][P][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1],CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1,3.75,JFPVXVDWJQMJEE-UHFFFAOYSA-M,,,,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1,
+[NH3+1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][C][Branch1][C][O][C][C][NH1+1][Ring1][O][Ring1][=Branch1],[NH3+]CC1C(O)C(O)C2C(O)CC[NH+]12,3.76,RTYGUSZVNGAYPW-UHFFFAOYSA-P,,,,[NH3+]CC1C(O)C(O)C2C(O)CC[NH+]12,
+[O][=C][C][=C][N][Branch2][Ring1][#Branch1][C][O][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][=N][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1],O=c1ccn(C2OC(C[NH+]3CCCCC3)C(O)C2O)c(=O)[nH]1,3.76,PJCAMYRNNJAIMT-UHFFFAOYSA-O,,,,O=c1ccn(C2OC(C[NH+]3CCCCC3)C(O)C2O)c(=O)[nH]1,
+[C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][Branch2][O],C=CC(C)=CC1(C)SC(=O)C(C)=C1O,3.76,SYQNUQSGEWNWKV-UHFFFAOYSA-N,135403829.0,This molecule is a natural product found in Nocardia and Streptomyces with data available.,,C=CC(C)=CC1(C)SC(=O)C(C)=C1O,
+[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],Cc1noc(C)c1-c1cc(NS(=O)(=O)c2ccccc2)cc(C(=O)[O-])c1,3.76,FFWKFJNEMDSJKS-UHFFFAOYSA-M,,,,Cc1noc(C)c1-c1cc(NS(=O)(=O)c2ccccc2)cc(C(=O)[O-])c1,
+[N][C][=Branch1][C][=O][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],NC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],3.77,QLEHEZFFHZSERE-UHFFFAOYSA-M,,,,NC(=O)CCC(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][C][C][C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],CCCCCOc1ccc2cc(S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-])ccc2c1,3.77,LIGACKDHLKEZFH-UHFFFAOYSA-L,,,,CCCCCOc1ccc2cc(S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-])ccc2c1,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,3.77,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][N][N][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring1][#C][N],Cn1nc(-c2cc(Br)c3c(c2)OCO3)cc1N,3.77,CYGCZVZRSOGLAB-UHFFFAOYSA-N,,,CHEMBL1614842,,
+[O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C],OC(c1ccncc1)c1ccc(OCC[NH+]2CCCC2)cc1,3.77,QQRJWLDQBNAQCC-UHFFFAOYSA-O,,,,OC(c1ccncc1)c1ccc(OCC[NH+]2CCCC2)cc1,
+[C][NH2+1][C][C][Branch2][Branch1][Branch1][O][C][C][Branch2][Ring1][P][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][O][C][Ring1][=N][N][C][Branch1][C][N][=NH2+1][O][C][Branch1][C][C][C][Ring2][Ring1][Branch2][Branch1][C][O][C][=O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O],C[NH2+]C1C(OC2C(OC3C(O)C(O)C(NC(N)=[NH2+])C(O)C3NC(N)=[NH2+])OC(C)C2(O)C=O)OC(CO)C(O)C1O,3.77,UCSJYZPVAKXKNQ-UHFFFAOYSA-Q,,,,C[NH2+]C1C(OC2C(OC3C(O)C(O)C(NC(N)=[NH2+])C(O)C3NC(N)=[NH2+])OC(C)C2(O)C=O)OC(CO)C(O)C1O,
+[Br][C][=C][N][=C][NH1][Ring1][Branch1],Brc1cnc[nH]1,3.77,FHZALEJIENDROK-UHFFFAOYSA-N,,,CHEMBL1232569,,
+[O][=C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],O=C1NCCc2ccccc21,3.77,YWPMKTWUFVOFPL-UHFFFAOYSA-N,10630665.0,"cid is 10630665,compound_name is CID 10630665,cid_paras is 10630665,Molecular_Weight is 148.17,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 148.071768746,Monoisotopic_Mass is 148.071768746,Topological_Polar_Surface_Area is 29.1,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 167,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1688212,,321617.0
+[O][C][C][O][C][Branch1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][P][O],OCC1OC(c2cc(O)c(Cl)cc2O)C(O)C(O)C1O,3.77,LHMIFDKRIZSEFV-UHFFFAOYSA-N,,,,OCC1OC(c2cc(O)c(Cl)cc2O)C(O)C(O)C1O,
+[C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][=C],COc1ccc(C(=O)CCC(=O)[O-])c(O)c1,3.77,MMMHZBODZRNHIN-UHFFFAOYSA-M,,,,COc1ccc(C(=O)CCC(=O)[O-])c(O)c1,
+[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1],O=C(Nc1ccccc1N1CCOCC1)c1ccsc1,3.77,SULRJGWRXWPTDW-UHFFFAOYSA-N,2813415.0,"CID is 2813415,compound_name is N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide,cid_paras is 2813415,Molecular_Weight is 288.4,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 288.09324893,Monoisotopic_Mass is 288.09324893,Topological_Polar_Surface_Area is 69.8,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 334.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3233609,,416139.0
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(O)C([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O,3.77,OAYZPTDEHNSURF-UHFFFAOYSA-P,,,,CC(O)C([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCC(=O)[O-],3.78,GHVNFZFCNZKVNT-UHFFFAOYSA-M,4678093.0,"This molecule is a fatty acid anion 10:0 that is the conjugate base of decanoic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a medium-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 10:0 and an omega-methyl-medium-chain fatty acid anion. It is a conjugate base of a decanoic acid.",,CCCCCCCCCC(=O)[O-],
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][=C][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][=N][C][=Ring1][=C][Ring1][P],Cc1ccccc1-n1ncc2c(=O)[nH]c(CC(C)C(F)(F)F)nc21,3.78,MEHMZERICUDVHA-UHFFFAOYSA-N,,,,Cc1ccccc1-n1ncc2c(=O)[nH]c(CC(C)C(F)(F)F)nc21,
+[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N],O=C(Nc1ccc2[nH]ccc2c1)c1cc(F)cc(N2CCOCC2)c1,3.79,VMLSXFMXUNVCSK-UHFFFAOYSA-N,5326870.0,This molecule is a solid. This compound belongs to the phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. This drug targets mitogen-activated protein kinase 14.,CHEMBL195450,,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,3.79,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[N][C][=Branch1][C][=O][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],NC(=O)CC(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],3.8,PEKCKCSKJLOOLM-UHFFFAOYSA-M,,,,NC(=O)CC(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][C][C][=C][NH1][C][=Ring1][Branch1],Cc1cc[nH]c1,3.8,FEKWWZCCJDUWLY-UHFFFAOYSA-N,12023.0,"CID is 12023,compound_name is 3-Methyl-1H-pyrrole,cid_paras is 12023,Molecular_Weight is 81.12,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 81.057849228,Monoisotopic_Mass is 81.057849228,Topological_Polar_Surface_Area is 15.8,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 43.2,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Boiling_Point is 143,""Unit"":""°C"",Melting_Point is -48.4,""Unit"":""°C""",CHEMBL426643,,
+[C][C][Branch2][=Branch1][P][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)O)C(=O)[O-],3.8,QJQAOWJPFDXFSB-UHFFFAOYSA-M,,,,CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][O][C][C][Branch1][C][Br][=C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])COc1c(Br)csc1C(=O)[O-],3.8,VDPVVSMGWNMCBP-UHFFFAOYSA-L,,,,O=C([O-])COc1c(Br)csc1C(=O)[O-],
+[S][=C][N][C][=C][C][=C][O][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],S=CNc1ccc2oc(C3=NCCN3)cc2c1,3.8,VWDGPFHBMPNXST-UHFFFAOYSA-N,,,,S=CNc1ccc2oc(C3=NCCN3)cc2c1,
+[C][C][Branch1][C][C][C][C][Branch2][O][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][=Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CO)C(C)O)C(=O)[O-],3.8,ICHIYCVSDGWCEL-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CO)C(C)O)C(=O)[O-],
+[NH3+1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=N][C][=C][Ring1][O][Ring1][=Branch1],[NH3+]CCNS(=O)(=O)c1ccc(Cl)c2ccncc12,3.8,OGKYMFFYOWUTKV-UHFFFAOYSA-O,,,,[NH3+]CCNS(=O)(=O)c1ccc(Cl)c2ccncc12,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][S][=NH2+1],Cn1c(=O)cc(C2CC2c2ccccc2)[nH]c1=[NH2+],3.8,VTVXXFGROBMFAL-UHFFFAOYSA-O,,,,Cn1c(=O)cc(C2CC2c2ccccc2)[nH]c1=[NH2+],
+[O][C][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][NH2+1][C][Ring1][Branch1][C][Branch1][C][Cl][C][=C][Ring1][=C][Ring2][Ring1][C],OC1NC=CC2=CC(OCC3CC[NH2+]C3)C(Cl)C=C21,3.8,ISCPUCBOMKLNQV-UHFFFAOYSA-O,,,,OC1NC=CC2=CC(OCC3CC[NH2+]C3)C(Cl)C=C21,
+[C][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2],CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1,3.8,FBTWWPKAGBUCIB-UHFFFAOYSA-N,,,CHEMBL2059006,,355626.0
+[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(Nc1ccc2c(c1)C[NH2+]CC2)c1ccc(F)cc1,3.8,PGZJYUJKVGSJFI-UHFFFAOYSA-O,,,,O=C(Nc1ccc2c(c1)C[NH2+]CC2)c1ccc(F)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-],3.81,VPLJCONCMSBBTP-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][O][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][C][Ring1][O][O][Ring1][#Branch2],O=C(NCc1ccc(-c2ccccc2)cc1)C1OC2CN(C(=O)NO)CC1O2,3.81,PPLDARNGJSQINK-UHFFFAOYSA-N,11987860.0,"cid is 11987860,compound_name is (1s,5s,7r)-N~7~-(Biphenyl-4-Ylmethyl)-N~3~-Hydroxy-6,8-Dioxa-3-Azabicyclo[3.2.1]octane-3,7-Dicarboxamide,cid_paras is 11987860,Molecular_Weight is 383.4,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 383.14812078,Monoisotopic_Mass is 383.14812078,Topological_Polar_Surface_Area is 100,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 560,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NCc1ccc(-c2ccccc2)cc1)C1OC2CN(C(=O)NO)CC1O2,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],3.81,FPBPJFYRSDXCHH-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],
+[C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],CC(O)C(=O)[O-],3.81,JVTAAEKCZFNVCJ-UHFFFAOYSA-M,91435.0,"This molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and an Escherichia coli metabolite. It is functionally related to a propionate. It is a conjugate base of a rac-lactic acid and a 2-hydroxypropanoic acid.",,CC(O)C(=O)[O-],
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1],O=[N+]([O-])c1ccc(O)c2ncccc12,3.81,RJIWZDNTCBHXAL-UHFFFAOYSA-N,19910.0,"This molecule is a monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5. It has a role as an antimicrobial agent, an antifungal agent, a renal agent and an antiinfective agent. It is a C-nitro compound and a monohydroxyquinoline.",CHEMBL1454910,,
+[C][O][C][S][C][C][Branch1][=Branch2][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][=Branch2][Branch1][C][Cl][Cl],COC1SC2C(C1C(=O)[O-])C(O)C2(Cl)Cl,3.81,UDQYJMAKDFPIDO-UHFFFAOYSA-M,,,,COC1SC2C(C1C(=O)[O-])C(O)C2(Cl)Cl,
+[O][=C][C][N][C][=Branch1][Branch1][=N][N][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],O=C1CN2C(=NN1)COc1ccccc12,3.81,PNPBXXNNLJGHBP-UHFFFAOYSA-N,,,CHEMBL1968515,,346320.0
+[O][=C][Branch1][C][O-1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][P][C][=Branch1][C][=O][O-1],O=C([O-])c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)[O-],3.82,WERNQSNSNVDBBJ-UHFFFAOYSA-L,4739261.0,"cid is 4739261,compound_name is 2,5-Diphenylpyrazole-3,4-dicarboxylate,cid_paras is 4739261,Molecular_Weight is 306.27,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 306.06405680,Monoisotopic_Mass is 306.06405680,Topological_Polar_Surface_Area is 98.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is -2,Complexity is 433,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)[O-],
+[O][C][C][O][C][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],OCC1OC(n2cc(-c3ccccc3)nn2)C(O)C(O)C1O,3.82,SLCZDPXCZLKLKY-UHFFFAOYSA-N,,,,OCC1OC(n2cc(-c3ccccc3)nn2)C(O)C(O)C1O,
+[C][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][C],Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)cc1C,3.82,NZJZJKJPXZZEEC-UHFFFAOYSA-M,,,,Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)cc1C,
+[O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],Oc1ccc(NCc2c(O)ccc3ccccc23)cc1,3.82,ZQKVGJSCSUFTQT-UHFFFAOYSA-N,,,,Oc1ccc(NCc2c(O)ccc3ccccc23)cc1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][#Branch1][C][S][C][C][C][NH1+1][Branch2][Ring1][=Branch2][C][C][NH2+1][C][C][=C][N][=C][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring1][N][C][C][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][Ring2][Ring1][=C][O],Nc1ncnc2c1ncn2C1OC(CSC2CC[NH+](CC[NH2+]Cc3cnc4[nH]c(=[NH2+])[nH]c(=O)c4n3)CC2)C(O)C1O,3.82,KWIHONXLDHOYOZ-UHFFFAOYSA-Q,,,,Nc1ncnc2c1ncn2C1OC(CSC2CC[NH+](CC[NH2+]Cc3cnc4[nH]c(=[NH2+])[nH]c(=O)c4n3)CC2)C(O)C1O,
+[NH3+1][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2],[NH3+]Cc1csc(-c2cccs2)n1,3.82,VZBJIPJKJKKWPH-UHFFFAOYSA-O,6932043.0,"cid is 6932043,compound_name is (2-Thiophen-2-yl-1,3-thiazol-4-yl)methylazanium,cid_paras is 6932043,Molecular_Weight is 197.3,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 197.02071564,Monoisotopic_Mass is 197.02071564,Topological_Polar_Surface_Area is 97,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 1,Complexity is 154,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]Cc1csc(-c2cccs2)n1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O],CC(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cnco2)cc1,3.82,KFYARNZFJDIZMC-UHFFFAOYSA-N,,,,CC(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cnco2)cc1,
+[C][C][=N][C][=Branch1][C][=N][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2],Cc1nc(=N)[nH]c(=S)[nH]1,3.82,SBTXDBYYCGHGLK-UHFFFAOYSA-N,,,,Cc1nc(=N)[nH]c(=S)[nH]1,
+[C][C][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][O][C][Ring1][#Branch1][=O],Cc1ncc2c(c1O)COC2=O,3.82,PPAXBSPBIWBREI-UHFFFAOYSA-N,78300.0,"This molecule is a furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a furopyridine, a lactone and a member of phenols. It is functionally related to a 5-pyridoxic acid.",,Cc1ncc2c(c1O)COC2=O,
+[O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][O],Oc1ccc(-c2ccccc2)cc1O,3.82,QDNPCYCBQFHNJC-UHFFFAOYSA-N,,,CHEMBL475398,,
+[O][C][=C][C][=C][Branch1][C][S][C][Branch1][C][O][=C][Ring1][Branch2],Oc1ccc(S)c(O)c1,3.83,XFTQIEMOLHJTFV-UHFFFAOYSA-N,,,,Oc1ccc(S)c(O)c1,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=[N+]([O-])c1ccccc1SC1OC(CO)C(O)C(O)C1O,3.83,SZAOZNVCHHBUDZ-UHFFFAOYSA-N,,,,O=[N+]([O-])c1ccccc1SC1OC(CO)C(O)C(O)C1O,
+[C][N][C][=C][C][Branch1][C][N][=N][C][Ring1][#Branch1][=O],Cn1ccc(N)nc1=O,3.84,HWPZZUQOWRWFDB-UHFFFAOYSA-N,79143.0,"This molecule is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It is functionally related to a cytosine.",CHEMBL500883,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,3.84,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,3.84,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]Cc1ccccc1,3.84,WGQKYBSKWIADBV-UHFFFAOYSA-O,4996382.0,This molecule is the conjugate acid of benzylamine; major product at pH 7.3. It is a conjugate acid of a benzylamine.,,[NH3+]Cc1ccccc1,
+[O][C][C][O][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch2][=Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch1][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][Ring2][Ring2][#C][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring2][Branch1][O][O][C][Branch1][C][O][C][Ring2][=Branch1][=Branch1][O],OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,3.84,WHGYBXFWUBPSRW-UHFFFAOYSA-N,320761.0,This molecule is a natural product found in Taxus cuspidata with data available.,,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OC1C[NH2+]CC(O)C(O)C1O,3.84,MRFFNLOQLBWKPJ-UHFFFAOYSA-O,,,,OC1C[NH2+]CC(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1],O=C([O-])CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C1CCC[NH2+]1,3.84,BLUPIJQUECQYAP-UHFFFAOYSA-N,,,,O=C([O-])CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C1CCC[NH2+]1,
+[C][N][C][C][C][=C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][=O],CN1CCC=CCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O,3.84,WWDYZJACOLMKDH-UHFFFAOYSA-N,,,,CN1CCC=CCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O,
+[C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=N][N+1][Branch1][C][C][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][=N][O],CC(CC(=O)[O-])c1n[n+](C)c2nc(N)[nH]c(=O)c2c1O,3.84,OMEPQHBXUXELDC-UHFFFAOYSA-N,,,,CC(CC(=O)[O-])c1n[n+](C)c2nc(N)[nH]c(=O)c2c1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,3.85,JINJZWSZQKHCIP-UHFFFAOYSA-M,140510627.0,"cid is 140510627,compound_name is (3R,4R)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate,cid_paras is 140510627,Molecular_Weight is 290.25,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 290.08759147,Monoisotopic_Mass is 290.08759147,Topological_Polar_Surface_Area is 159,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1.0,Complexity is 404.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 4.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,3.85,JINJZWSZQKHCIP-UHFFFAOYSA-M,140510627.0,"cid is 140510627,compound_name is (3R,4R)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate,cid_paras is 140510627,Molecular_Weight is 290.25,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 290.08759147,Monoisotopic_Mass is 290.08759147,Topological_Polar_Surface_Area is 159,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1.0,Complexity is 404.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 4.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C([O-])c1ccccc1N=Nc1ccc(O)cc1,3.85,DWQOTEPNRWVUDA-UHFFFAOYSA-M,,,,O=C([O-])c1ccccc1N=Nc1ccc(O)cc1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO,3.85,BJCLOXWGWKEQQW-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nccn21,3.85,RZRDQZQPTISYKY-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nccn21,
+[O][=C][C][=C][N][Branch1][#C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#C],O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1,3.85,MXHRCPNRJAMMIM-UHFFFAOYSA-N,640.0,This molecule is a natural product found in Acanthaster planci with data available.,,O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1,
+[Cl][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],Clc1ncnc2[nH]cnc12,3.85,ZKBQDFAWXLTYKS-UHFFFAOYSA-N,5359277.0,This molecule is a member of purines.,CHEMBL140037,,
+[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][Branch2][Ring1][Ring1][C][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][S][C][Ring2][Ring1][Branch1],CC1=C(C(=O)[O-])NC(C(C=O)NC(=O)Cc2cccs2)SC1,3.85,SFVACKBZMIZHCK-UHFFFAOYSA-M,,,,CC1=C(C(=O)[O-])NC(C(C=O)NC(=O)Cc2cccs2)SC1,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][C][O][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2],O=C([O-])c1cc(OCc2cccc([N+](=O)[O-])c2)cc(C(=O)[O-])c1,3.85,YOVLZJGSLBCISL-UHFFFAOYSA-L,,,,O=C([O-])c1cc(OCc2cccc([N+](=O)[O-])c2)cc(C(=O)[O-])c1,
+[O][=C][Branch1][C][O-1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O][S][C][Ring1][P][=S],O=C([O-])CC(C(=O)[O-])N1C(=O)C(=C2C(=O)Nc3ccc(Br)cc32)SC1=S,3.86,QGNRETMYLHRUBB-UHFFFAOYSA-L,,,,O=C([O-])CC(C(=O)[O-])N1C(=O)C(=C2C(=O)Nc3ccc(Br)cc32)SC1=S,
+[C][NH1+1][C][C][NH1+1][Branch2][Ring2][S][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][C][C][C][C][Branch1][C][O][C][O][C][C][Ring2][Ring2][Ring2],C[NH+]1CC[NH+](CCCNC(=O)c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)cn2CCC(O)CO)CC1,3.86,DXJMWRCEEVNUJU-UHFFFAOYSA-P,,,,C[NH+]1CC[NH+](CCCNC(=O)c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)cn2CCC(O)CO)CC1,
+[F][C][Branch1][C][F][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],FC(F)(F)c1nc2ccccc2[nH]1,3.86,MXFMPTXDHSDMTI-UHFFFAOYSA-N,,,CHEMBL55641,,
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2],COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1,3.86,XMYZLTXLDRMRAM-UHFFFAOYSA-M,,,,COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1,
+[C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][N][Ring1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OC(C)(C)C,3.87,PPSSYXOFPICMQD-UHFFFAOYSA-M,,,,CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OC(C)(C)C,
+[B+2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[B+2]CNC(=O)Cc1ccccc1,3.87,JJZSCSOESBQGDD-UHFFFAOYSA-N,,,,[B+2]CNC(=O)Cc1ccccc1,
+[O][C][C][O][C][Branch2][Ring1][Branch2][N][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=N][Ring1][#C][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch1][O],OCC1OC(n2cc(-c3cccc4ccccc34)nn2)C(O)C(O)C1O,3.87,ZQSWMZLNZOWSSB-UHFFFAOYSA-N,,,,OCC1OC(n2cc(-c3cccc4ccccc34)nn2)C(O)C(O)C1O,
+[NH3+1][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Ring1][N][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1ccc(=O)n(CCC(=O)[O-])c1=O)C(=O)[O-],3.87,CNWDQZBURPNJRN-UHFFFAOYSA-M,,,,[NH3+]C(Cn1ccc(=O)n(CCC(=O)[O-])c1=O)C(=O)[O-],
+[O][C][C][O][C][Branch1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][Br][C][=C][Ring1][Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][P][O],OCC1OC(c2cc(O)c(Br)cc2O)C(O)C(O)C1O,3.87,UXXJNKKJRCGMAK-UHFFFAOYSA-N,,,,OCC1OC(c2cc(O)c(Br)cc2O)C(O)C(O)C1O,
+[C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC1OC(O)C(O)C(O)C1O,3.87,SHZGCJCMOBCMKK-UHFFFAOYSA-N,840.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL273741,,
+[NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#Branch1],[NH3+]Cc1cccc2c1OCCCO2,3.87,ZXJOKQNPRXXPJT-UHFFFAOYSA-O,,,,[NH3+]Cc1cccc2c1OCCCO2,
+[O][=C][Branch1][C][O-1][C][S][C][=N][N][=C][Branch1][#C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccccc1,3.87,GNEUDTMFXMASKC-UHFFFAOYSA-M,6988848.0,"cid is 6988848,compound_name is 2-[[5-(3-Chloro-1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate,cid_paras is 6988848,Molecular_Weight is 400.9,XLogP3 is 5.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 399.9981216,Monoisotopic_Mass is 399.9981216,Topological_Polar_Surface_Area is 124,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is -1,Complexity is 503,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccccc1,
+[C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],Cc1cccnc1NCc1ccccc1O,3.87,OIQQRLRYXHZROE-UHFFFAOYSA-N,,,,Cc1cccnc1NCc1ccccc1O,
+[C][S][C][C][C][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][Branch1][C][N][=O],CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(N)=O,3.88,CJAISDIUBMAQRP-UHFFFAOYSA-Q,,,,CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(N)=O,
+[C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[n+]1ccccc1CNC(=O)C1CCCN1C(=O)C([NH3+])Cc1ccccc1,3.88,GWFYERFSYVJQNW-UHFFFAOYSA-P,,,,C[n+]1ccccc1CNC(=O)C1CCCN1C(=O)C([NH3+])Cc1ccccc1,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CC(C(=O)[O-])c1ccc(C2CCCCC2)c2ccccc12,3.88,VZUGVMQFWFVFBX-UHFFFAOYSA-M,,,,CC(C(=O)[O-])c1ccc(C2CCCCC2)c2ccccc12,
+[C][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],3.88,USDXNAIXEUKADJ-UHFFFAOYSA-K,,,,CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(O)Cc1ccccc1,3.89,VOXXWSYKYCBWHO-UHFFFAOYSA-M,4060207.0,This molecule is a 2-hydroxy carboxylate that results from the removal of a proton from the carboxylic acid group of 3-phenyllactic acid. It is functionally related to a lactate. It is a conjugate base of a 3-phenyllactic acid.,,O=C([O-])C(O)Cc1ccccc1,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Branch2][O][O][C][C][Branch1][C][O][C][Branch2][Ring2][#C][O][C][C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][N][C][Branch1][C][C][=O][O][C][Branch1][Ring1][C][O][C][Ring2][Ring2][Ring1][O][C][O][C][Branch2][Ring1][Branch1][C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][=Branch1][Ring1][O],CC(=O)NC1C(OC2C(O)C(OC3C(O)C(COC4OC(CO)C(O)C(O)C4O)OC(O)C3NC(C)=O)OC(CO)C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O,3.89,CHKMQRILXVKQHF-UHFFFAOYSA-N,156618396.0,"cid is 156618396,compound_name is Rha(a1-6)Glc(a1-4)[GlcNAc(b1-3)]Gal(b1-3)[Glc(a1-6)]b-GlcNAc,cid_paras is 156618396,Molecular_Weight is 1057.0,XLogP3 is -11.7,Hydrogen_Bond_Donor_Count is 19,Hydrogen_Bond_Acceptor_Count is 30,Rotatable_Bond_Count is 17,Exact_Mass is 1056.38568876,Monoisotopic_Mass is 1056.38568876,Topological_Polar_Surface_Area is 504,""Unit"":""Ų"",Heavy_Atom_Count is 72,Formal_Charge is 0,Complexity is 1730,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 30,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(OC2C(O)C(OC3C(O)C(COC4OC(CO)C(O)C(O)C4O)OC(O)C3NC(C)=O)OC(CO)C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C([O-])C=Cc1ccncc1,3.89,SSAYTINUCCRGDR-UHFFFAOYSA-M,4740790.0,"cid is 4740790,compound_name is 3-Pyridin-4-ylprop-2-enoate,cid_paras is 4740790,Molecular_Weight is 148.14,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 148.039853434,Monoisotopic_Mass is 148.039853434,Topological_Polar_Surface_Area is 53,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is -1,Complexity is 154,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C=Cc1ccncc1,
+[C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)O,3.89,VLCLAVSKGRURIW-UHFFFAOYSA-K,,,,CC(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)O,
+[O][=C][O][NH1][C][=N+1][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O],O=c1o[nH]c2[n+]1-c1cc(Br)ccc1OC2,3.89,MUDRLQRJCGJJTB-UHFFFAOYSA-O,,,,O=c1o[nH]c2[n+]1-c1cc(Br)ccc1OC2,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C][C],CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,3.89,WINHZLLDWRZWRT-UHFFFAOYSA-O,,,,CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,
+[C][=C][C][S][C][=N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][S][Ring1][P],C=CCSc1nc2ccc(NC(=O)CCC(=O)[O-])cc2s1,3.89,MTRGAKUTJCSVKA-UHFFFAOYSA-M,,,,C=CCSc1nc2ccc(NC(=O)CCC(=O)[O-])cc2s1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)CNC(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-],3.89,MPFRIKNCFLANLY-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)CNC(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-],
+[C][NH2+1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],C[NH2+]Cc1ccc(C(F)(F)F)cc1,3.89,YMSMEZAYZIYFGA-UHFFFAOYSA-O,6932642.0,"cid is 6932642,compound_name is Methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium,cid_paras is 6932642,Molecular_Weight is 190.19,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 190.08435884,Monoisotopic_Mass is 190.08435884,Topological_Polar_Surface_Area is 16.6,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 1,Complexity is 147,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C[NH2+]Cc1ccc(C(F)(F)F)cc1,
+[NH3+1][C][C][C][=C][N][=C][NH1][Ring1][Branch1],[NH3+]CCc1cnc[nH]1,3.9,NTYJJOPFIAHURM-UHFFFAOYSA-O,25201573.0,This molecule is an ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a histamine.,,[NH3+]CCc1cnc[nH]1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][SH1+1][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCC[SH+](=O)[O-],3.9,WPUJKOPEJNAQLG-UHFFFAOYSA-N,,,,CCCCCCCCCCCCCCCC[SH+](=O)[O-],
+[C][C][Branch1][C][O][C][Branch2][#Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-],3.9,GUMXXVRRYXAHQK-UHFFFAOYSA-N,,,,CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-],
+[N][P][=Branch1][C][=O][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][O][C][C][C][C][C][Ring1][Branch1],NP(=O)(OC1CCCC1)OC1CCCC1,3.9,BDYGAPLPLXNVSE-UHFFFAOYSA-N,9549226.0,"cid is 9549226,compound_name is Dicyclopentyl Phosphoramidate,cid_paras is 9549226,Molecular_Weight is 233.24,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 233.11808050,Monoisotopic_Mass is 233.11808050,Topological_Polar_Surface_Area is 61.6,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 225,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NP(=O)(OC1CCCC1)OC1CCCC1,
+[C][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O],COC1C(O)C(O)OC(CO)C1O,3.9,SCBBSJMAPKXHAH-UHFFFAOYSA-N,,,,COC1C(O)C(O)OC(CO)C1O,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],3.9,NVGBPTNZLWRQSY-UHFFFAOYSA-P,,,,[NH3+]CCCCC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring2][C][NH2+1][C][=C][C][=C][Ring1][=Branch2][Ring1][S],CCn1c2ccccc2c2cc(C[NH2+]C)ccc21,3.9,LBPNOEAFWYTTEB-UHFFFAOYSA-O,,,,CCn1c2ccccc2c2cc(C[NH2+]C)ccc21,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][Ring1][=N],O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,3.9,FWEOQOXTVHGIFQ-UHFFFAOYSA-M,,,,O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][=N][=C][Ring1][P],O=S(=O)([O-])c1ccc2cc(Nc3ccccc3)ccc2c1,3.9,DTFZXNJFEIZTJR-UHFFFAOYSA-M,,,,O=S(=O)([O-])c1ccc2cc(Nc3ccccc3)ccc2c1,
+[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][NH1][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][Cl],Oc1c(Cl)cc(Cl)cc1-c1[nH]c(Cl)c(Cl)c1Cl,3.9,FBRLLYYPGGXCKT-UHFFFAOYSA-N,,,CHEMBL1738815,,322901.0
+[N][#C][C][=C][C][=C][Branch2][Branch1][C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring2][Ring1],N#Cc1ccc(COc2ccc3cc(S(=O)(=O)NC4CCC(C(=O)[O-])CC4C(=O)[O-])ccc3c2)c(F)c1,3.9,NYXJFBFDAFPUOG-UHFFFAOYSA-L,,,,N#Cc1ccc(COc2ccc3cc(S(=O)(=O)NC4CCC(C(=O)[O-])CC4C(=O)[O-])ccc3c2)c(F)c1,
+[C][N][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=N][Ring1][=C],Cn1cc(-c2nc3ccccc3[nH]2)cn1,3.9,ILAJBGJRKOVOJZ-UHFFFAOYSA-N,,,CHEMBL3233605,,416135.0
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][NH2+1][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],OCC1C(O)C(O)C(O)C1[NH2+]Cc1ccc(Br)cc1,3.9,BSQKACVWQISROJ-UHFFFAOYSA-O,,,,OCC1C(O)C(O)C(O)C1[NH2+]Cc1ccc(Br)cc1,
+[B+2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[B+2]CNC(=O)Cc1ccccc1,3.9,JJZSCSOESBQGDD-UHFFFAOYSA-N,,,,[B+2]CNC(=O)Cc1ccccc1,
+[C][C][N][C][C][N][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][C][=O],CCN1CCN(C(=O)NC(C(=O)NC(C(=O)[O-])C2[NH2+]C(C(=O)[O-])C(C)(C)S2)c2ccccc2)C(=O)C1=O,3.9,OKSUEATVFIVTFV-UHFFFAOYSA-M,,,,CCN1CCN(C(=O)NC(C(=O)NC(C(=O)[O-])C2[NH2+]C(C(=O)[O-])C(C)(C)S2)c2ccccc2)C(=O)C1=O,
+[C][C][N][C][C][N][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][C][=O],CCN1CCN(C(=O)NC(C(=O)NC(C(=O)[O-])C2[NH2+]C(C(=O)[O-])C(C)(C)S2)c2ccccc2)C(=O)C1=O,3.9,OKSUEATVFIVTFV-UHFFFAOYSA-M,,,,CCN1CCN(C(=O)NC(C(=O)NC(C(=O)[O-])C2[NH2+]C(C(=O)[O-])C(C)(C)S2)c2ccccc2)C(=O)C1=O,
+[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],Cc1ccc(CN(C)c2cc(C)nc3ncnn23)cc1,3.9,JAEVUMCKPBRDAJ-UHFFFAOYSA-N,9328193.0,"CID is 9328193,compound_name is N,5-Dimethyl-N-(4-Methylbenzyl)[1,2,4]triazolo[1,5-A]pyrimidin-7-Amine,cid_paras is 9328193,Molecular_Weight is 267.33,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 267.14839556,Monoisotopic_Mass is 267.14839556,Topological_Polar_Surface_Area is 46.3,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 315.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2436015,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],O=[N+]([O-])c1ccc2[nH]cnc2c1,3.9,XPAZGLFMMUODDK-UHFFFAOYSA-N,7195.0,"This molecule is an off-white to pale yellow fluffy powder. (NTP, 1992)",CHEMBL164921,,98476.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][=C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(CC1C=CCCC1)NC(=O)C(CC(N)=O)NC(=O)C1=CCc2ccccc2N1,3.9,DXFHDTVAYGXOIE-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(CC1C=CCCC1)NC(=O)C(CC(N)=O)NC(=O)C1=CCc2ccccc2N1,
+[NH3+1][C][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],3.91,DDCLBYSFIHXSIU-UHFFFAOYSA-N,,,,[NH3+]CCCCC(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1C=CCN1C(=O)C1CCCN1C(=O)C1CC=CN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],3.91,XFOVNVPAXCGZBW-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1C=CCN1C(=O)C1CCCN1C(=O)C1CC=CN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],
+[N][#C][C][=C][C][=C][Branch2][Ring2][=N][C][O][C][=C][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C],N#Cc1ccc(COc2ccc3ccc(S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3c2)cc1,3.91,DRAFRFXITJJMML-UHFFFAOYSA-L,,,,N#Cc1ccc(COc2ccc3ccc(S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3c2)cc1,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=NH2+1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C][=O],CC(C)CC1(C)NC(=[NH2+])N(Cc2cccc(Cl)c2)C1=O,3.91,SMHLWQCDIJPLEC-UHFFFAOYSA-O,,,,CC(C)CC1(C)NC(=[NH2+])N(Cc2cccc(Cl)c2)C1=O,
+[O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCc1ccccc1,3.92,XMIIGOLPHOKFCH-UHFFFAOYSA-M,4740700.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a 3-phenylpropionic acid.",,O=C([O-])CCc1ccccc1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O,3.92,HDZZVAMISRMYHH-UHFFFAOYSA-N,5604.0,"CID is 5604,compound_name is 7-Deazadenosine,cid_paras is 5604,Molecular_Weight is 266.25,XLogP3 is -1.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 266.10150494,Monoisotopic_Mass is 266.10150494,Topological_Polar_Surface_Area is 127,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 334.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][O][Ring1][#Branch1],NS(=O)(=O)c1cccc2c(O)cccc12,3.92,NFVBVKHGDDDCEA-UHFFFAOYSA-N,,,CHEMBL457047,,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,3.92,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][O][C][=Branch1][C][=O][C][N][=N][N][C][=Ring1][Branch1][N][=C][Branch1][P][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],CCOC(=O)c1nnn2c1nc(SC(C(C)=O)C(=O)OCC)c1ccccc12,3.92,XLOMUNIUPWCNIR-UHFFFAOYSA-N,,,,CCOC(=O)c1nnn2c1nc(SC(C(C)=O)C(=O)OCC)c1ccccc12,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C([O-])c1ccccc1O,3.92,YGSDEFSMJLZEOE-UHFFFAOYSA-M,54675850.0,This molecule is a monohydroxybenzoate that is the conjugate base of salicylic acid. It has a role as a plant metabolite. It is a conjugate base of a salicylic acid.,,O=C([O-])c1ccccc1O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)[O-],3.92,YARBOBGBIYUVQB-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)[O-],
+[N][C][=Branch1][C][=O][C][C][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][N][=O],NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(N)=O,3.92,KVTBRIIKNXAVNG-UHFFFAOYSA-M,,,,NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(N)=O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,3.92,HKRXZHQLTZAVKY-UHFFFAOYSA-K,,,,CCC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[O][=C][N][=C][C][=C][N][Ring1][=Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],O=c1ncccn1C1OC(CO)C(O)C1O,3.92,RPQZTTQVRYEKCR-UHFFFAOYSA-N,,,CHEMBL286977,,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][#Branch1][Ring2][S][C][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][#C][S][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch2][S][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Ring2][Ring2][O][O][C][Branch1][C][O][C][Ring2][Branch1][=Branch1][O],COC1OC(CO)C(SC2OC(CO)C(SC3OC(CO)C(SC4OC(CO)C(SC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,3.93,YMJNIZNFEWRUIG-UHFFFAOYSA-N,156618929.0,"cid is 156618929,compound_name is CID 156618929,cid_paras is 156618929,Molecular_Weight is 907.0,XLogP3 is -7.4,Hydrogen_Bond_Donor_Count is 16,Hydrogen_Bond_Acceptor_Count is 26,Rotatable_Bond_Count is 14,Exact_Mass is 906.19895804,Monoisotopic_Mass is 906.19895804,Topological_Polar_Surface_Area is 480,""Unit"":""A^2"",Heavy_Atom_Count is 57,Formal_Charge is 0,Complexity is 1240,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 25,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC1OC(CO)C(SC2OC(CO)C(SC3OC(CO)C(SC4OC(CO)C(SC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,
+[N][C][=N][C][=C][Branch2][Ring1][#Branch1][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1],Nc1nc2c([nH]c(=O)n2C2CC(O)C(CO)O2)c(=O)[nH]1,3.93,HCAJQHYUCKICQH-UHFFFAOYSA-N,135440064.0,This molecule is guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage. It has a role as a biomarker.,,Nc1nc2c([nH]c(=O)n2C2CC(O)C(CO)O2)c(=O)[nH]1,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(=O)NCCCCC(NC(=O)CNC(=O)C[NH3+])C(=O)NC(C)C(=O)[O-],3.93,KTIDPPRFXMMMBJ-UHFFFAOYSA-N,,,,CC(=O)NCCCCC(NC(=O)CNC(=O)C[NH3+])C(=O)NC(C)C(=O)[O-],
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][N],CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,3.93,APIXJSLKIYYUKG-UHFFFAOYSA-N,3758.0,This molecule is a 3-isobutyl-1-methylxanthine. It is functionally related to a 9H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-7H-xanthine.,CHEMBL275084,,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,3.94,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O],CCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(N)=O)C(=O)O,3.94,OMEWNQRLXIJSNK-UHFFFAOYSA-P,,,,CCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(N)=O)C(=O)O,
+[C][C][C][C][NH1+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][C][O],CCCC[NH+]1CC(O)C(O)C(O)C1CO,3.94,UQRORFVVSGFNRO-UHFFFAOYSA-O,,,,CCCC[NH+]1CC(O)C(O)C(O)C1CO,
+[C][C][Branch1][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c1ccccc1,3.94,IHIAYQGDASIWGA-UHFFFAOYSA-N,23585984.0,"cid is 23585984,compound_name is N~2~-(Morpholin-4-Ylcarbonyl)-N-[(3s)-1-Phenyl-5-(Phenylsulfonyl)pentan-3-Yl]-L-Leucinamide,cid_paras is 23585984,Molecular_Weight is 529.7,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 529.26104253,Monoisotopic_Mass is 529.26104253,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 795.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c1ccccc1,
+[C][C][=C][C][=C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1ccccc1,3.94,HYSIUYOIIJWZHS-UHFFFAOYSA-K,,,,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1ccccc1,
+[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(CO)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)[O-],3.94,SGDPAVMAVPTLFM-UHFFFAOYSA-N,,,,[NH3+]C(CO)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=N][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N][=C][Ring2][Ring1][=N][NH1][Ring2][Ring2][C],[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NC(CO)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)[O-])nc2[nH]1,3.94,PVENGVGTXKBGQJ-UHFFFAOYSA-N,,,,[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NC(CO)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)[O-])nc2[nH]1,
+[C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)[O-],3.94,SWZNSEYLXJGOAO-UHFFFAOYSA-L,,,,CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)NC(=[NH2+])Nc1ccccc1,3.95,BBCGZOVGNWCXHT-UHFFFAOYSA-O,,,,CNC(=O)NC(=[NH2+])Nc1ccccc1,
+[C][C][C][C][C][=Branch1][C][=O][N][O],CCCCC(=O)NO,3.95,ZMJLZDJLNRHSSQ-UHFFFAOYSA-N,,,,CCCCC(=O)NO,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],3.95,GGWOXWZCKDMJNX-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(O)C1SC1OC(CO)C(O)C(O)C1O,3.96,WAYOKHSZGNFKSX-UHFFFAOYSA-N,,,,COC1OC(CO)C(O)C(O)C1SC1OC(CO)C(O)C(O)C1O,
+[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],Nc1nc2ccccc2[nH]1,3.96,JWYUFVNJZUSCSM-UHFFFAOYSA-N,13624.0,"Plates (in water); white powder. (NTP, 1992)",CHEMBL305513,,38785.0
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)[O-])C(C)O,3.96,CIAJOLZOXUSSAB-UHFFFAOYSA-S,,,,CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch2][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(C)CC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O)C(C)O,3.96,LCHZJTDJKMPKDA-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O)C(C)O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C([NH3+])C(C)O)C(C)CC)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)O,3.96,JMHBWGBKVZJNCM-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C([NH3+])C(C)O)C(C)CC)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)O,
+[C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CCC(=O)NC1C(=O)NC(=O)N=C1NCC(O)C(O)C(O)CO,3.96,NPNFNBTUUJYCDD-UHFFFAOYSA-N,,,,CCC(=O)NC1C(=O)NC(=O)N=C1NCC(O)C(O)C(O)CO,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][S][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1],C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1c1nc(-c2cccc3ccccc23)cs1)C1CCCCC1,3.96,OWHXKYSKEROHGU-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1c1nc(-c2cccc3ccccc23)cs1)C1CCCCC1,
+[N][=C][N][C][=Branch1][C][=NH2+1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Ring1][O],N=C1NC(=[NH2+])C([N+](=O)[O-])C(=O)N1,3.96,YRHMFTKFOASUTG-UHFFFAOYSA-O,,,,N=C1NC(=[NH2+])C([N+](=O)[O-])C(=O)N1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-])C(C)O,3.96,LCQPAZQPHUSEIZ-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-])C(C)O,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][N][C][Branch1][C][C][=O],COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCCCC2)cc1NC(C)=O,3.96,LDJDHSINBFNMFS-UHFFFAOYSA-N,,,CHEMBL1951180,,
+[C][N][C][C][C][C][=C][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][=O],CN1CCCC=CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O,3.96,XARNDFBZFLICCU-UHFFFAOYSA-N,,,,CN1CCCC=CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O,
+[O][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][Ring1][Branch2],O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,3.96,IKMDFBPHZNJCSN-UHFFFAOYSA-N,5281672.0,"This molecule is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants. It has a role as a cyclooxygenase 1 inhibitor, an antineoplastic agent, an antioxidant, a plant metabolite, a food component, a hypoglycemic agent and a geroprotector. It is a hexahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a myricetin(1-).",CHEMBL164,,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][S][N][C][=Branch1][C][=O][C][Branch2][=Branch1][P][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)O)C(C)CC)C(=O)[O-],3.96,BTCQEYXBRNPLRR-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)O)C(C)CC)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C([O-])Cc1ccc(O)cc1,3.97,XQXPVVBIMDBYFF-UHFFFAOYSA-M,4693933.0,"This molecule is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid. It has a role as a human metabolite, a fungal metabolite and a plant metabolite. It is functionally related to an acetate. It is a conjugate base of a 4-hydroxyphenylacetic acid.",,O=C([O-])Cc1ccc(O)cc1,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],Cn1c(=O)c2c(ncn2C)n(C)c1=O,3.97,RYYVLZVUVIJVGH-UHFFFAOYSA-N,2519.0,"This molecule appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)",CHEMBL113,,
+[C][C][=Branch1][P][=C][C][N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][O],CC(=CCNc1ncnc2nc[nH]c12)CO,3.97,UZKQTCBAMSWPJD-UHFFFAOYSA-N,15419.0,"This molecule is a natural product found in Cichorium intybus, Prunus cerasus, and other organisms with data available.",,CC(=CCNc1ncnc2nc[nH]c12)CO,
+[NH3+1][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][O],[NH3+]Cc1ccc(-c2cccs2)cc1,3.97,YKNLMMDEWQZCLJ-UHFFFAOYSA-O,6932046.0,"cid is 6932046,compound_name is (4-Thiophen-2-ylphenyl)methylazanium,cid_paras is 6932046,Molecular_Weight is 190.29,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 190.06904556,Monoisotopic_Mass is 190.06904556,Topological_Polar_Surface_Area is 55.9,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 1,Complexity is 152,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]Cc1ccc(-c2cccs2)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],3.97,GIWJSRLMZBHYNI-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][Branch1][C][#C][C][O][=C][C][Branch1][C][I][=C][Ring1][O][O][C][C][Ring2][Ring1][Ring1],CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCO)cc(I)c2O)CC1,3.97,IDHNPNUDNMDQEU-UHFFFAOYSA-P,,,,CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCO)cc(I)c2O)CC1,
+[C][C][=C][C][=C][C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring1][P][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring2][Ring1],Cc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(CC(=O)[O-])cc3)C2c2cc(Cl)c3c(c2)OCO3)c1,3.97,UREMFAJAZZTMEH-UHFFFAOYSA-M,,,,Cc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(CC(=O)[O-])cc3)C2c2cc(Cl)c3c(c2)OCO3)c1,
+[C][C][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][C][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCCC[NH2+]C(C)C(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-],3.98,BGEMDPSCRMVONY-UHFFFAOYSA-J,,,,CC(NC(=O)C(CCCC[NH2+]C(C)C(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[N][#C][C][=C][C][=C][Branch2][Ring2][=N][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C],N#Cc1ccc(COc2ccc3cc(S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-])ccc3c2)cc1,3.98,PUHRQSFXADUGJW-UHFFFAOYSA-L,,,,N#Cc1ccc(COc2ccc3cc(S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-])ccc3c2)cc1,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][NH1+1][Branch1][P][C][C][=C][C][Branch1][C][I][=C][C][Branch1][C][I][=C][Ring1][Branch2][O][C][C][Ring1][S],CC[NH+](CC)C1CC[NH+](Cc2cc(I)cc(I)c2O)CC1,3.98,YZPXNEXVQURJCE-UHFFFAOYSA-P,,,,CC[NH+](CC)C1CC[NH+](Cc2cc(I)cc(I)c2O)CC1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O,3.99,KFEUJDWYNGMDBV-UHFFFAOYSA-N,,,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][NH1+1][Branch2][Ring1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][Ring1][#C][O][C][C][Ring2][Ring1][=Branch1],O=C([O-])C1CC[NH+](C2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O)CC1,3.99,IBEGWFLXVPJKRI-UHFFFAOYSA-N,,,,O=C([O-])C1CC[NH+](C2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O)CC1,
+[C][S+1][Branch1][C][C][C][C][=Branch1][C][=O][O-1],C[S+](C)CC(=O)[O-],3.99,PSBDWGZCVUAZQS-UHFFFAOYSA-N,160765.0,This molecule is a sulfonium betaine. It is a conjugate base of a (carboxymethyl)(dimethyl)sulfonium.,,C[S+](C)CC(=O)[O-],
+[C][C][C][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][NH2+1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)[NH3+])C(=O)NC(CCCC[NH2+]C)C(=O)NCC(=O)[O-],3.99,AZZXXIUTZNYKHU-UHFFFAOYSA-P,,,,CCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)[NH3+])C(=O)NC(CCCC[NH2+]C)C(=O)NCC(=O)[O-],
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccccc1,3.99,ISWSIDIOOBJBQZ-UHFFFAOYSA-N,996.0,"This molecule is both a manufactured chemical and a natural substance. It is a colorless-to-white solid when pure. The commercial product is a liquid. This molecule has a distinct odor that is sickeningly sweet and tarry. You can taste and smell phenol at levels lower than those that are associated with harmful effects. This molecule evaporates more slowly than water, and a moderate amount can form a solution with water. This molecule can catch fire. This molecule is used primarily in the production of phenolic resins and in the manufacture of nylon and other synthetic fibers. It is also used in slimicides (chemicals that kill bacteria and fungi in slimes), as a disinfectant and antiseptic, and in medicinal preparations such as mouthwash and sore throat lozenges., This molecule is a white crystalline mass dissolved in an aqueous solution. Solution may be colorless to slightly pink in color with a distinctive phenol odor; sharp burning taste. Aqueous solution will be acidic and act as such. Toxic by ingestion, inhalation and skin absorption; strong irritant to tissues., This molecule appears as a colorless liquid when pure, otherwise pink or red. Combustible. Flash point 175 °F. Must be heated before ignition may occur easily. Vapors are heavier than air. Corrosive to skin but because of anesthetic qualities will numb rather than burn. Upon contact skin may turn white. May be lethal by skin absorption. Does not react with water. Stable in normal transportation. Reactive with various chemicals and may be corrosive to lead, aluminum and its alloys, certain plastics, and rubber. Freezing point about 105 °F. Density 8.9 lb / gal. Used to make plastics, adhesives and other chemicals., This molecule is the white crystalline solid shipped at an elevated temperature to form a semi-solid. It is very hot and may cause burns from contact and also may cause the ignition of combustible materials. It is toxic by ingestion, and inhalation of its fumes, and skin absorption. It may also be very irritating to skin and eyes. It is used to make other chemicals., This molecule appears as a solid melting at 110 °F. Colorless if pure, otherwise pink or red. Flash point 175 °F. Density 9.9 lb / gal. Vapors are heavier than air Corrosive to the skin (turning skin white) but because of its anesthetic quality numbs rather than burn. Lethal amounts can be absorbed through the skin. Used to make plastics and adhesives., This molecule is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate., This molecule is an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. This molecule has been used to disinfect skin and to relieve itching. This molecule is also used as an oral analgesic or anesthetic in products such as Chloraseptic to treat pharyngitis. Additionally, phenol and its related compounds are used in surgical ingrown toenail treatment, a process termed phenolization. Research indicates that parental exposure to phenol and its related compounds are positively associated with spontaneous abortion. During the second world war, phenol injections were used as a means of execution by the Nazis. This molecule is a toxic compound whose vapours are corrosive to the skin, eyes, and respiratory tract., Exposure to phenol may occur from the use of some medicinal products (including throat lozenges and ointments). Phenol is highly irritating to the skin, eyes, and mucous membranes in humans after acute (short-term) inhalation or dermal exposures. Phenol is considered to be quite toxic to humans via oral exposure. Anorexia, progressive weight loss, diarrhea, vertigo, salivation, a dark coloration of the urine, and blood and liver effects have been reported in chronically (long-term) exposed humans. Animal studies have reported reduced fetal body weights, growth retardation, and abnormal development in the offspring of animals exposed to phenol by the oral route. EPA has classified phenol as a Group D, not classifiable as to human carcinogenicity., This molecule is hydroxybenzene; Carbolic Acid. Used as a germicidal agent and as an intermediate in chemical synthesis.  Highly toxic; corrosive to the skin., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a toxic, colourless crystalline solid with a sweet tarry odor that resembles a hospital smell. It is commonly used as an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. It has been used to disinfect skin and to relieve itching. Phenol is also used in the preparation of cosmetics including sunscreens, hair dyes, and skin lightening preparations. It is also used in the production of drugs (it is the starting material in the industrial production of aspirin), weedkillers, and synthetic resins. Phenol can be found in areas with high levels of motor traffic, therefore, people living in crowded urban areas are frequently exposed to traffic-derived phenol vapor. The average (mean +/- SD) phenol concentration in urine among normal individuals living in urban areas is 7.4 +/- 2.2 mg/g of creatinine. Exposure of the skin to concentrated phenol solutions causes chemical burns which may be severe; in laboratories where it is used, it is usually recommended that polyethylene glycol solution is kept available for washing off splashes. Notwithstanding the effects of concentrated solutions, it is also used in cosmetic surgery as an exfoliant, to remove layers of dead skin (Wikipedia). In some bacteria phenol can be directly synthesized from tyrosine via the enzyme tyrosine phenol-lyase [EC:4.1.99.2].",CHEMBL14060,,
+[C][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][Branch1][C][C][O],CC(=O)NC(C(=O)NC(C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CO)C(N)=O)C(C)C)C(C)O,4.0,UYIVSANDADWSOF-UHFFFAOYSA-N,,,,CC(=O)NC(C(=O)NC(C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CO)C(N)=O)C(C)C)C(C)O,
+[C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(C(=O)NO)C(=O)NC(CC(=O)[O-])C(=O)NCc1ccccc1,4.0,JXOYCIWPPBHZCO-UHFFFAOYSA-M,,,,CC(C)CC(C(=O)NO)C(=O)NC(CC(=O)[O-])C(=O)NCc1ccccc1,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][#C][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch2][S][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Ring2][Ring2][O][O],COC1OC(CO)C(OC2OC(CO)C(SC3OC(CO)C(SC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,4.0,QWALURAINWHKKK-UHFFFAOYSA-N,156618930.0,"cid is 156618930,compound_name is CID 156618930,cid_paras is 156618930,Molecular_Weight is 712.7,XLogP3 is -6.9,Hydrogen_Bond_Donor_Count is 13,Hydrogen_Bond_Acceptor_Count is 21,Rotatable_Bond_Count is 11,Exact_Mass is 712.19182152,Monoisotopic_Mass is 712.19182152,Topological_Polar_Surface_Area is 369,""Unit"":""A^2"",Heavy_Atom_Count is 46,Formal_Charge is 0,Complexity is 944,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 20,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC1OC(CO)C(OC2OC(CO)C(SC3OC(CO)C(SC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],Cn1c(=O)c2c(ncn2C)n(C)c1=O,4.0,RYYVLZVUVIJVGH-UHFFFAOYSA-N,2519.0,"This molecule appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)",CHEMBL113,,
+[C][C][Branch2][=Branch2][S][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CC(=O)[O-])C(C)C)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)[O-],4.0,UWKDPZMFGQTEKH-UHFFFAOYSA-M,,,,CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CC(=O)[O-])C(C)C)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])c1ccccc1,4.0,WPYMKLBDIGXBTP-UHFFFAOYSA-M,242.0,"This molecule is the simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a benzoic acid.",,O=C([O-])c1ccccc1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O],CCCCCCCCCCCCCC=O,4.0,UHUFTBALEZWWIH-UHFFFAOYSA-N,31291.0,"These molecules is a long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander. It has a role as a bacterial metabolite and a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a tetradecane.",CHEMBL2228569,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],Nc1ccccc1F,4.0,FTZQXOJYPFINKJ-UHFFFAOYSA-N,9584.0,"This molecule is a clear liquid with a mild sweet odor. Sinks in and mixes slowly with water. (USCG, 1999), This molecule is a derivative of aniline in which the hydrogen at position 2 has been substituted by fluorine. It is used as a pharmaceutical intermediate It is a primary arylamine and a fluoroaniline.",CHEMBL195328,,
+[N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N],Nc1c2c(nc3ccccc13)CCCC2,4.0,YLJREFDVOIBQDA-UHFFFAOYSA-N,1935.0,"This molecule is an oral acetylcholinesterase inhibitor previously used for therapy of Alzheimer disease. This molecule therapy is associated with a very high rate of serum aminotransferase elevations during therapy and has been linked to several instances of clinically apparent, acute liver injury.",CHEMBL95,,
+[C][C][C][C][Branch1][Ring2][C][C][C][C][Branch1][C][N][=O],CCCC(CCC)C(N)=O,4.0,OMOMUFTZPTXCHP-UHFFFAOYSA-N,71113.0,"This molecule is a fatty amide derived from valproic acid. It has a role as a metabolite, a teratogenic agent and a geroprotector. It is functionally related to a valproic acid.",CHEMBL93836,,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)C[NH3+])C(=O)N1CCCC1C(=O)NCC(=O)[O-],4.0,MHXGUIMTAIJJJY-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)C[NH3+])C(=O)N1CCCC1C(=O)NCC(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],4.0,QPQNJAXBPHVASB-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],
+[NH3+1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]CCCCc1ccccc1,4.0,AGNFWIZBEATIAK-UHFFFAOYSA-O,,,,[NH3+]CCCCc1ccccc1,
+[C][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C][S][Ring2][Ring1][#Branch1][=Branch1][C][=O][=O],CN1c2ccc(C3CN(Cc4ccccc4)C(=O)CO3)cc2CS1(=O)=O,4.0,CIUMOGWIMXNXSQ-UHFFFAOYSA-N,21826437.0,"cid is 21826437,compound_name is 4-benzyl-6-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)morpholin-3-one,cid_paras is 21826437,Molecular_Weight is 372.4,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 372.1143783,Monoisotopic_Mass is 372.1143783,Topological_Polar_Surface_Area is 75.3,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 626.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CN1c2ccc(C3CN(Cc4ccccc4)C(=O)CO3)cc2CS1(=O)=O,
+[C][NH1+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[NH+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,4.0,JISVTSUBJCPLSV-UHFFFAOYSA-O,,,,C[NH+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[C][=C][C][=C][Branch2][Ring1][=C][P+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,4.0,USFPINLPPFWTJW-UHFFFAOYSA-N,164912.0,"This molecule is a polyatomic cation consisting of four phenyl groups attached to a central phosphonium. It is a polyatomic cation, a phosphorus molecular entity and a heteroorganic entity. It derives from a hydride of a phosphonium.",CHEMBL1182234,,
+[C][C][C][C][C][C][C][C][C][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][=C][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][Ring2][Ring1][=Branch2],CCCCCCCCCCn1c(-c2ccc(OS(N)(=O)=O)cc2)cc2ccc(OS(N)(=O)=O)cc21,4.0,MXTDPQJZUVFANV-UHFFFAOYSA-N,6540269.0,"cid is 6540269,compound_name is Sulfamic acid 1-decyl-2-(4-sulfamoyloxyphenyl)-1H-indol-6-YL ester,cid_paras is 6540269,Molecular_Weight is 523.7,XLogP3 is 5.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 14,Exact_Mass is 523.18107813,Monoisotopic_Mass is 523.18107813,Topological_Polar_Surface_Area is 161,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 834,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1235943,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],O=C([O-])c1ccc(O)c(O)c1,4.0,YQUVCSBJEUQKSH-UHFFFAOYSA-M,54675866.0,"This molecule is a dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions. It is functionally related to a benzoate. It is a conjugate base of a 3,4-dihydroxybenzoic acid.",,O=C([O-])c1ccc(O)c(O)c1,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],[NH3+]C(Cc1ccccc1)C(O)CNS(=O)(=O)c1ccc2ccccc2c1,4.0,QSSWSEQPKCCATQ-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccccc1)C(O)CNS(=O)(=O)c1ccc2ccccc2c1,
+[NH3+1][C][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][O][Ring1][#Branch1],[NH3+]CCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12,4.0,IDEHCMNLNCJQST-UHFFFAOYSA-O,6993606.0,"cid is 6993606,compound_name is N-(6-aminohexyl)-1-chloro-naphthalene-5-sulfonamide,cid_paras is 6993606,Molecular_Weight is 341.9,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 8,Exact_Mass is 341.1090518,Monoisotopic_Mass is 341.1090518,Topological_Polar_Surface_Area is 82.2,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 1,Complexity is 424,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]CCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12,
+[C][O][C][=C][C][=C][Branch2][Branch1][#C][C][=C][C][=C][Branch2][Branch1][Ring1][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][N][C][=Branch1][C][=O][O-1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][C][=C][Ring2][Ring2][=Branch2],COc1ccc(-c2ccc(CN(C(=O)c3cc(C(=O)[O-])c(C(=O)[O-])cc3C(=O)[O-])C3CCCc4ccccc43)cc2)cc1,4.0,RDVWBTCVLAKXDT-UHFFFAOYSA-K,,,,COc1ccc(-c2ccc(CN(C(=O)c3cc(C(=O)[O-])c(C(=O)[O-])cc3C(=O)[O-])C3CCCc4ccccc43)cc2)cc1,
+[N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N],Nc1ncccc1NCc1cccc(-c2cccnc2)c1,4.0,NQSBHBFOOVYRNM-UHFFFAOYSA-N,11701820.0,"cid is 11701820,compound_name is N~3~-(3-Pyridin-3-Ylbenzyl)pyridine-2,3-Diamine,cid_paras is 11701820,Molecular_Weight is 276.34,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 276.137496527,Monoisotopic_Mass is 276.137496527,Topological_Polar_Surface_Area is 63.8,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 309,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL220346,,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CNC(=O)C(=O)[O-],4.0,BIMZLRFONYSTPT-UHFFFAOYSA-L,,,,O=C([O-])CNC(=O)C(=O)[O-],
+[C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CC(=O)OCC[N+](C)(C)C,4.0,OIPILFWXSMYKGL-UHFFFAOYSA-N,187.0,"This molecule is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.",CHEMBL667,,
+[N][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][N][C][O][C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],NC(=O)c1cc[n+](COC[n+]2ccccc2)cc1,4.0,LVKZTGAZAJMXDE-UHFFFAOYSA-O,,,,NC(=O)c1cc[n+](COC[n+]2ccccc2)cc1,
+[C][=C][C][=C][Branch1][#C][N][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][S],c1ccc(Nc2c[nH]c3ncccc23)cc1,4.0,CQFGXDQUQWRXLE-UHFFFAOYSA-N,,,CHEMBL1231605,,
+[O][=C][C][C][Branch2][Ring1][Branch2][C][=N][O][C][C][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2],O=C1CC(C=NOCCC[NH2+]Cc2cccc(C(=O)[O-])c2)=NC(=O)N1,4.0,NKNMHJYQNXHQRC-UHFFFAOYSA-N,,,,O=C1CC(C=NOCCC[NH2+]Cc2cccc(C(=O)[O-])c2)=NC(=O)N1,
+[C][C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#C][O],CCCOC1(C(=O)[O-])OC(C(O)CO)C(O)C(O)C1O,4.0,IPGRNPRZNKYVFP-UHFFFAOYSA-M,,,,CCCOC1(C(=O)[O-])OC(C(O)CO)C(O)C(O)C1O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,4.0,QWKKYJLAUWFPDB-UHFFFAOYSA-N,11571986.0,"cid is 11571986,compound_name is 4-nitrobenzene(15N)sulfonamide,cid_paras is 11571986,Molecular_Weight is 203.18,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 203.00186274,Monoisotopic_Mass is 203.00186274,Topological_Polar_Surface_Area is 114,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 281,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL282157,,11916.0
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(=O)NCCCCC(NC(=O)C(C)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],4.0,NOXQXZJHZMPMPH-UHFFFAOYSA-P,,,,CC(=O)NCCCCC(NC(=O)C(C)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][C][=Ring1][S][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1c(F)cccc1F,4.0,FQEUBNKUJIJESK-UHFFFAOYSA-N,,,,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1c(F)cccc1F,
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][C][=Ring1][S][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1cc(F)cc(F)c1,4.0,XTIMXWZYVZMPGC-UHFFFAOYSA-N,,,,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1cc(F)cc(F)c1,
+[N][C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][N][C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],Nc1nc(Nc2ccccc2)sc1C(O)c1cccc(C(F)(F)F)c1,4.0,FEYHHOCFMBSNSK-UHFFFAOYSA-N,,,,Nc1nc(Nc2ccccc2)sc1C(O)c1cccc(C(F)(F)F)c1,
+[N][C][=Branch1][C][=O][C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][N][N],NC(=O)c1sc(Nc2ccccc2)nc1N,4.0,NLHYHLPSUOFMHW-UHFFFAOYSA-N,,,CHEMBL2377833,,
+[C][NH1+1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1],C[NH+](C)NC(=O)CCC(=O)[O-],4.0,NOQGZXFMHARMLW-UHFFFAOYSA-N,15331.0,"This molecule appears as odorless white crystals or powder. (NTP, 1992)",CHEMBL2164243,,364412.0
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O],O=S(=O)([O-])C=Cc1cc(Br)ccc1O,4.0,UHSWOANMCMMEKU-UHFFFAOYSA-M,,,,O=S(=O)([O-])C=Cc1cc(Br)ccc1O,
+[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][C][=N][C][=N][C][Branch1][C][N][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][NH1][Ring2][Ring1][C],Cc1c(C(=O)[O-])cccc1-c1nc2nc(N)nc(OCC3CCCCC3)c2[nH]1,4.0,GPGNHDACAOAHAF-UHFFFAOYSA-M,,,,Cc1c(C(=O)[O-])cccc1-c1nc2nc(N)nc(OCC3CCCCC3)c2[nH]1,
+[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][C][C][C][NH2+1][C][Ring1][=Branch1],O=C(NCC1c2ccccc2Oc2ccccc21)C1CCC[NH2+]C1,4.0,WUFJDXQJUMCLAA-UHFFFAOYSA-O,,,,O=C(NCC1c2ccccc2Oc2ccccc21)C1CCC[NH2+]C1,
+[NH3+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Branch2][Ring1][P][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][NH2+1][Ring2][Ring1][=Branch2],[NH3+]C(C(=O)[O-])C(O)C1(C(=O)[O-])CCC(CC(NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)[O-])[NH2+]1,4.0,AJQRDRIPQOAJCM-UHFFFAOYSA-M,,,,[NH3+]C(C(=O)[O-])C(O)C1(C(=O)[O-])CCC(CC(NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)[O-])[NH2+]1,
+[C][C][=C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][=N][O][Ring2][Ring1][C],Cc1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)no1,4.0,HFFXLYHRNRKAPM-UHFFFAOYSA-N,4596756.0,"CID is 4596756,compound_name is 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide,cid_paras is 4596756,Molecular_Weight is 341.6,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 339.924296,Monoisotopic_Mass is 339.924296,Topological_Polar_Surface_Area is 80.6,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 417.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2376565,,
+[NH2+1][=C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][O][C][C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1],[NH2+]=C1NC2(c3cccc(-c4cncnc4)c3)CCOCC2O1,4.0,QBOAOWFKBWILHE-UHFFFAOYSA-O,,,,[NH2+]=C1NC2(c3cccc(-c4cncnc4)c3)CCOCC2O1,
+[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring2][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][N][C][C][C][O][C][=C][C][=C][Branch1][=C][N][N][=C][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C][S][Ring2][Ring1][O][C][C][Ring2][Ring1][P],O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)[O-])c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2,4.0,LMOJCFKMCAPGGY-UHFFFAOYSA-M,,,,O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)[O-])c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],4.0,ODKSFYDXXFIFQN-UHFFFAOYSA-O,5231987.0,This molecule is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine.,,NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],4.0,OKFNOZPMHMRFJK-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],
+[C][N+1][=C][N][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N],C[n+]1cnc2[nH]cnc2c1N,4.01,DYGBIJOMQSXREB-UHFFFAOYSA-O,,,,C[n+]1cnc2[nH]cnc2c1N,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.01,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,4.01,YAEIKQDHLCFGAA-UHFFFAOYSA-O,,,,COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][S][NH2+1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O],CC(C)CC([NH2+]CC(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(N)=O,4.01,BGVZCPQDTUEAEC-UHFFFAOYSA-R,,,,CC(C)CC([NH2+]CC(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(N)=O,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1],O=C(Nc1ccccc1)c1ccn[nH]1,4.01,WMZYZYFPPQOFKY-UHFFFAOYSA-N,,,CHEMBL445420,,
+[C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CC(=O)OCC[N+](C)(C)C,4.01,OIPILFWXSMYKGL-UHFFFAOYSA-N,187.0,"This molecule is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.",CHEMBL667,,
+[Cl][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],Clc1ccc2nc[nH]c2c1,4.01,NKLOLMQJDLMZRE-UHFFFAOYSA-N,,,CHEMBL69098,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][N],O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)[O-])c1,4.01,XMCCOOONGGUOLA-UHFFFAOYSA-M,,,,O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)[O-])c1,
+[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N],O=C(Nc1ccc(Oc2ccncc2)cc1)c1ccnc(N2CCOCC2)c1,4.01,DLOAYIHJIDPKJJ-UHFFFAOYSA-N,,,CHEMBL3930928,,550614.0
+[O][=C][N][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][Ring1][C][O][N][Ring1][O][C][Ring1][=C][=O],O=C1NC2C(O)C(O)C(O)C(CO)N2C1=O,4.02,OIURYJWYVIAOCW-UHFFFAOYSA-N,,,,O=C1NC2C(O)C(O)C(O)C(CO)N2C1=O,
+[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][O][Ring1][#Branch1],COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3,4.02,ALZAZMCIBRHMFF-UHFFFAOYSA-N,485077.0,This molecule is a benzophenanthridine alkaloid.,CHEMBL400359,,157887.0
+[C][S][C][C][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][Branch1][C][N][=O],CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(N)=O,4.02,TWKBAPDFTZKFBO-UHFFFAOYSA-R,,,,CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(N)=O,
+[O][C][C][O][C][Branch1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][P][O],OCC1OC(c2cc(O)c(Cl)cc2O)C(O)C(O)C1O,4.02,LHMIFDKRIZSEFV-UHFFFAOYSA-N,,,,OCC1OC(c2cc(O)c(Cl)cc2O)C(O)C(O)C1O,
+[C][C][O][C][=Branch1][C][=O][C][N+1][=C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][=C],CCOC(=O)C[n+]1c(NC(N)=[NH2+])sc2cc(O)ccc21,4.02,UXXNPDSGEANISS-UHFFFAOYSA-P,,,,CCOC(=O)C[n+]1c(NC(N)=[NH2+])sc2cc(O)ccc21,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],COC(=O)c1ccc(CNC(=O)C2CC(O)CN2C(=O)Cc2cc(C)no2)cc1,4.02,HMFSOBWOOWBCBL-UHFFFAOYSA-N,,,,COC(=O)c1ccc(CNC(=O)C2CC(O)CN2C(=O)Cc2cc(C)no2)cc1,
+[Br][C][=C][N][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O],Brc1cncc(-c2nnn[nH]2)c1,4.02,XJGDASCALCDOQH-UHFFFAOYSA-N,,,CHEMBL2425111,,392552.0
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NCC(=O)O)C(C)O,4.03,NYTUMRPDXWVKCI-UHFFFAOYSA-Q,,,,CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NCC(=O)O)C(C)O,
+[N][=C][C][=C][C][=C][Branch1][S][C][C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][NH1][Ring1][P],N=c1cccc(CCc2ccc3cc[nH]c3c2)[nH]1,4.03,OSHSZKRWKLQZBV-UHFFFAOYSA-N,11586735.0,"cid is 11586735,compound_name is 6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine,cid_paras is 11586735,Molecular_Weight is 237.30,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 237.126597491,Monoisotopic_Mass is 237.126597491,Topological_Polar_Surface_Area is 54.7,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 269,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL221118,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch1][Ring2][C][Ring1][Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][O][C][=C][Ring2][Ring1][Branch1],O=[N+]([O-])c1ccc(C2=NOC3(C2)OC(CO)C(O)C(O)C3O)cc1,4.03,XNHDATKECHOISP-UHFFFAOYSA-N,,,,O=[N+]([O-])c1ccc(C2=NOC3(C2)OC(CO)C(O)C(O)C3O)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],4.03,HDWKOBAKURONLD-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=O],CC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C=O,4.03,WGAZZWQDWMGPHE-UHFFFAOYSA-Q,,,,CC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C=O,
+[O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],OCC1OC(NC(=S)N=NCc2ccc(Br)cc2)C(O)C(O)C1O,4.03,SNQDOECPPDWUEE-UHFFFAOYSA-N,,,,OCC1OC(NC(=S)N=NCc2ccc(Br)cc2)C(O)C(O)C1O,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCC(=O)[O-],4.03,WWZKQHOCKIZLMA-UHFFFAOYSA-M,119389.0,This molecule is a straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a fatty acid anion 8:0 and a straight-chain saturated fatty acid anion. It is a conjugate base of an octanoic acid.,,CCCCCCCC(=O)[O-],
+[C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=N][C][S][C][=C][C][=Ring1][Branch1][Ring1][O],c1cc2c(cn1)cnc1sccc12,4.03,QHMIKZNQCBVQNW-UHFFFAOYSA-N,,,,c1cc2c(cn1)cnc1sccc12,
+[C][C][=N][NH1][C][C][=N][NH1][C][Ring1][Branch2][=Ring1][Branch1],Cc1n[nH]c2cn[nH]c12,4.03,KRAKREBEXWCQMF-UHFFFAOYSA-N,6400924.0,"CID is 6400924,compound_name is 3-Methyl-1,5-Dihydropyrazolo[4,3-C]pyrazole,cid_paras is 6400924,Molecular_Weight is 122.13,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 122.059246208,Monoisotopic_Mass is 122.059246208,Topological_Polar_Surface_Area is 57.4,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 116.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1599242,,311693.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],O=[N+]([O-])c1cccc2cccnc12,4.03,OQHHSGRZCKGLCY-UHFFFAOYSA-N,,,CHEMBL167727,,98597.0
+[C][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1cnc[nH]1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],4.03,YAXBYELVKGIENH-UHFFFAOYSA-K,,,,CC(NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1cnc[nH]1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],Cn1c(=O)c2c(ncn2C)n(C)c1=O,4.04,RYYVLZVUVIJVGH-UHFFFAOYSA-N,2519.0,"This molecule appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)",CHEMBL113,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccccc1,4.04,ISWSIDIOOBJBQZ-UHFFFAOYSA-N,996.0,"This molecule is both a manufactured chemical and a natural substance. It is a colorless-to-white solid when pure. The commercial product is a liquid. This molecule has a distinct odor that is sickeningly sweet and tarry. You can taste and smell phenol at levels lower than those that are associated with harmful effects. This molecule evaporates more slowly than water, and a moderate amount can form a solution with water. This molecule can catch fire. This molecule is used primarily in the production of phenolic resins and in the manufacture of nylon and other synthetic fibers. It is also used in slimicides (chemicals that kill bacteria and fungi in slimes), as a disinfectant and antiseptic, and in medicinal preparations such as mouthwash and sore throat lozenges., This molecule is a white crystalline mass dissolved in an aqueous solution. Solution may be colorless to slightly pink in color with a distinctive phenol odor; sharp burning taste. Aqueous solution will be acidic and act as such. Toxic by ingestion, inhalation and skin absorption; strong irritant to tissues., This molecule appears as a colorless liquid when pure, otherwise pink or red. Combustible. Flash point 175 °F. Must be heated before ignition may occur easily. Vapors are heavier than air. Corrosive to skin but because of anesthetic qualities will numb rather than burn. Upon contact skin may turn white. May be lethal by skin absorption. Does not react with water. Stable in normal transportation. Reactive with various chemicals and may be corrosive to lead, aluminum and its alloys, certain plastics, and rubber. Freezing point about 105 °F. Density 8.9 lb / gal. Used to make plastics, adhesives and other chemicals., This molecule is the white crystalline solid shipped at an elevated temperature to form a semi-solid. It is very hot and may cause burns from contact and also may cause the ignition of combustible materials. It is toxic by ingestion, and inhalation of its fumes, and skin absorption. It may also be very irritating to skin and eyes. It is used to make other chemicals., This molecule appears as a solid melting at 110 °F. Colorless if pure, otherwise pink or red. Flash point 175 °F. Density 9.9 lb / gal. Vapors are heavier than air Corrosive to the skin (turning skin white) but because of its anesthetic quality numbs rather than burn. Lethal amounts can be absorbed through the skin. Used to make plastics and adhesives., This molecule is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate., This molecule is an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. This molecule has been used to disinfect skin and to relieve itching. This molecule is also used as an oral analgesic or anesthetic in products such as Chloraseptic to treat pharyngitis. Additionally, phenol and its related compounds are used in surgical ingrown toenail treatment, a process termed phenolization. Research indicates that parental exposure to phenol and its related compounds are positively associated with spontaneous abortion. During the second world war, phenol injections were used as a means of execution by the Nazis. This molecule is a toxic compound whose vapours are corrosive to the skin, eyes, and respiratory tract., Exposure to phenol may occur from the use of some medicinal products (including throat lozenges and ointments). Phenol is highly irritating to the skin, eyes, and mucous membranes in humans after acute (short-term) inhalation or dermal exposures. Phenol is considered to be quite toxic to humans via oral exposure. Anorexia, progressive weight loss, diarrhea, vertigo, salivation, a dark coloration of the urine, and blood and liver effects have been reported in chronically (long-term) exposed humans. Animal studies have reported reduced fetal body weights, growth retardation, and abnormal development in the offspring of animals exposed to phenol by the oral route. EPA has classified phenol as a Group D, not classifiable as to human carcinogenicity., This molecule is hydroxybenzene; Carbolic Acid. Used as a germicidal agent and as an intermediate in chemical synthesis.  Highly toxic; corrosive to the skin., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a toxic, colourless crystalline solid with a sweet tarry odor that resembles a hospital smell. It is commonly used as an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. It has been used to disinfect skin and to relieve itching. Phenol is also used in the preparation of cosmetics including sunscreens, hair dyes, and skin lightening preparations. It is also used in the production of drugs (it is the starting material in the industrial production of aspirin), weedkillers, and synthetic resins. Phenol can be found in areas with high levels of motor traffic, therefore, people living in crowded urban areas are frequently exposed to traffic-derived phenol vapor. The average (mean +/- SD) phenol concentration in urine among normal individuals living in urban areas is 7.4 +/- 2.2 mg/g of creatinine. Exposure of the skin to concentrated phenol solutions causes chemical burns which may be severe; in laboratories where it is used, it is usually recommended that polyethylene glycol solution is kept available for washing off splashes. Notwithstanding the effects of concentrated solutions, it is also used in cosmetic surgery as an exfoliant, to remove layers of dead skin (Wikipedia). In some bacteria phenol can be directly synthesized from tyrosine via the enzyme tyrosine phenol-lyase [EC:4.1.99.2].",CHEMBL14060,,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CCCCNC(C)=O)NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)CC)C(=O)[O-],4.04,OIBNFMNEVFBRJB-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CCCCNC(C)=O)NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)CC)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1],O=C([O-])C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1,4.05,XDYXIBNCQMHCMQ-UHFFFAOYSA-N,,,,O=C([O-])C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1,
+[N][C][=N][C][=C][Branch1][O][N][=C][N][Ring1][Branch1][C][O][C][C][O][C][=Branch1][C][=O][NH1][Ring1][#C],Nc1nc2c(ncn2COCCO)c(=O)[nH]1,4.05,MKUXAQIIEYXACX-UHFFFAOYSA-N,135398513.0,This molecule is a nucleoside analogue and antiviral agent used in therapy of herpes and varicella-zoster virus infections. This molecule has not been associated with clinically apparent liver injury.,CHEMBL184,,
+[NH3+1][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],4.05,RWSXRVCMGQZWBV-UHFFFAOYSA-M,7048684.0,"This molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.",,[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCc1ccccc1,4.05,XMIIGOLPHOKFCH-UHFFFAOYSA-M,4740700.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a 3-phenylpropionic acid.",,O=C([O-])CCc1ccccc1,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],O=C([O-])CCCCCCCC(=O)[O-],4.05,BDJRBEYXGGNYIS-UHFFFAOYSA-L,3801344.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of of azelaic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and an azelaate. It is a conjugate base of a nonanedioic acid.,,O=C([O-])CCCCCCCC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)[O-],4.05,MUBZPKHOEPUJKR-UHFFFAOYSA-L,71081.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is an oxalate and a dicarboxylic acid dianion. It is a conjugate base of an oxalate(1-).,,O=C([O-])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][O][O],CC(=O)NC1C(O)C[NH2+]C(CO)C(O)C1O,4.05,RJAFVDFBXXHCRJ-UHFFFAOYSA-O,,,,CC(=O)NC1C(O)C[NH2+]C(CO)C(O)C1O,
+[O][C][C][O][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch1][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][Ring2][Ring2][Branch2][C][Branch1][C][O][C][Ring2][Ring2][=Branch2][O][C][Branch1][C][O][C][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring2][Branch1][O][O],OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,4.05,HFHDHCJBZVLPGP-UHFFFAOYSA-N,,,,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C1CCC[NH2+]1)C(C)C)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)[O-])C(C)O,4.05,PYADUVIFQQVYFP-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C1CCC[NH2+]1)C(C)C)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)[O-])C(C)O,
+[O][=C][Branch1][C][O-1][C][C][=C][Branch1][C][O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2],O=C([O-])c1cc(O)[nH]c(=O)c1,4.05,CSGQJHQYWJLPKY-UHFFFAOYSA-M,6925657.0,"cid is 6925657,compound_name is 6-Hydroxy-4-carboxy-2-pyridone,cid_paras is 6925657,Molecular_Weight is 154.10,XLogP3 is 0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 154.01403261,Monoisotopic_Mass is 154.01403261,Topological_Polar_Surface_Area is 89.5,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is -1,Complexity is 271,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1cc(O)[nH]c(=O)c1,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,4.05,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O,4.06,DZPXNJVJMMXAAG-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O,
+[C][N][C][C][=N][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=NH2+1][NH1][C][Ring1][#Branch1][=O],CN1CC=Nc2c1[nH]c(=[NH2+])[nH]c2=O,4.06,NJYUAWHEKRBMQB-UHFFFAOYSA-O,,,,CN1CC=Nc2c1[nH]c(=[NH2+])[nH]c2=O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,4.06,INMOOBMAIAWVBW-UHFFFAOYSA-N,24802390.0,"cid is 24802390,compound_name is 1-(4-Nitrophenyl)-3-alpha-D-galactopyranosyl-N-acetyl-alpha-D-galactosaminide,cid_paras is 24802390,Molecular_Weight is 504.4,XLogP3 is -2.0,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 13,Rotatable_Bond_Count is 7,Exact_Mass is 504.15913895,Monoisotopic_Mass is 504.15913895,Topological_Polar_Surface_Area is 233,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 716.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 6,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC[NH+](CC)CCNS(=O)(=O)c1ccc(Cl)cc1,4.06,KVQQWVRVJDYYMC-UHFFFAOYSA-O,,,,CC[NH+](CC)CCNS(=O)(=O)c1ccc(Cl)cc1,
+[O][C][C][O][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch1][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][Ring2][Ring2][Branch2][C][Branch1][C][O][C][Ring2][Ring2][=Branch2][O][C][Branch1][C][O][C][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring2][Branch1][O][O],OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,4.06,HFHDHCJBZVLPGP-UHFFFAOYSA-N,,,,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,
+[O][C][C][O][C][Branch2][Ring1][#Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][C][NH1][C][=C][N+1][=Ring1][Branch1][C][Ring1][O][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O],OCC1OC(OC2C(O)C(O)c3[nH]cc[n+]3C2CO)C(O)C(O)C1O,4.06,CSXOUJBOYXGFCL-UHFFFAOYSA-O,,,,OCC1OC(OC2C(O)C(O)c3[nH]cc[n+]3C2CO)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][Ring2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][Ring2][Ring1][Branch2][N][C][Branch1][C][C][=O][C][Ring2][Ring2][=Branch1][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O,4.07,WZZVUHWLNMNWLW-UHFFFAOYSA-N,4695496.0,"cid is 4695496,compound_name is Chitotetraose, tetra-N-acetyl,cid_paras is 4695496,Molecular_Weight is 627.6,XLogP3 is -6.9,Hydrogen_Bond_Donor_Count is 11,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 10,Exact_Mass is 627.24868223,Monoisotopic_Mass is 627.24868223,Topological_Polar_Surface_Area is 295,""Unit"":""Ų"",Heavy_Atom_Count is 43,Formal_Charge is 0,Complexity is 962,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 15,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][NH1][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Cl],NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,4.07,FEKRWNWZMOSVBX-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,
+[NH3+1][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=C][Ring1][N],[NH3+]Cc1ccc(NC(=O)C(=O)[O-])cc1,4.07,RKILOCCSAVHHJT-UHFFFAOYSA-N,,,CHEMBL426815,,
+[N][=C][C][=C][N][Branch2][Ring2][Ring2][C][O][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][N],N=c1ccn(C2OC(CNC(=O)Cc3nc4ccccc4[nH]3)C(O)C2O)c(=O)[nH]1,4.07,MMCWRTZSCVUETH-UHFFFAOYSA-N,,,,N=c1ccn(C2OC(CNC(=O)Cc3nc4ccccc4[nH]3)C(O)C2O)c(=O)[nH]1,
+[N][C][=N][C][Branch1][S][C][C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][C],Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1,4.07,VRAZIAJSKFRSIP-UHFFFAOYSA-N,,,CHEMBL236777,,
+[N][#C][C][=C][C][=C][Branch2][Ring2][=N][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][S],N#Cc1ccc(COc2ccc3cc(S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-])ccc3c2)c(F)c1,4.07,IRJUSGUHNFMVCK-UHFFFAOYSA-L,,,,N#Cc1ccc(COc2ccc3cc(S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-])ccc3c2)c(F)c1,
+[C][C][Branch1][C][C][S][C][Branch2][Ring1][Ring2][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1],CC1(C)SC(C(CO)NC(=O)Cc2ccccc2)[NH2+]C1C(=O)[O-],4.07,QZPTYQJACDFJIU-UHFFFAOYSA-N,,,,CC1(C)SC(C(CO)NC(=O)Cc2ccccc2)[NH2+]C1C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][=N][C][=C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])CCC(NC(=O)c1cccc(CNc2ccc(C=C3SC(=O)NC3=O)cc2)c1)C(=O)[O-],4.07,YITBSJALJWUAQA-UHFFFAOYSA-L,,,,O=C([O-])CCC(NC(=O)c1cccc(CNc2ccc(C=C3SC(=O)NC3=O)cc2)c1)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][#Branch2][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,4.07,ZANNBUCQNNSRGM-UHFFFAOYSA-M,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[C][N+1][=C][N][=C][Branch1][C][N][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][#Branch2],C[n+]1cnc(N)c2nc[nH]c21,4.07,YLIQVEPMZVVUEK-UHFFFAOYSA-O,,,,C[n+]1cnc(N)c2nc[nH]c21,
+[C][N][C][Branch1][C][N][=C][C][=N][C][Ring1][#Branch1][=O],Cn1c(N)ccnc1=O,4.07,KOLPWZCZXAMXKS-UHFFFAOYSA-N,140523.0,"This molecule is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 3 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It is functionally related to a cytosine.",,Cn1c(N)ccnc1=O,
+[C][C][=Branch1][Ring1][=N][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],CC(=NO)c1ccc(O)cc1O,4.07,FQPRUMXSHZSJGM-UHFFFAOYSA-N,,,,CC(=NO)c1ccc(O)cc1O,
+[N][#C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][NH1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],N#CC(CC1CCCCC1)c1n[nH]c2cc(O)ccc12,4.07,AOMNIOAFHKBEKZ-UHFFFAOYSA-N,,,CHEMBL2042886,,353913.0
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][P][N][C][=Branch1][C][=O][C][Branch2][Branch2][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C([NH3+])CC(N)=O)C(C)O)C(C)CC)C(=O)[O-],4.07,IFKFLAHAZIACHQ-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C([NH3+])CC(N)=O)C(C)O)C(C)CC)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],4.08,JPBJQGUAPHILPT-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][C][C][C][=N][C][C][=Branch1][C][=O][NH1][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][Ring1][O],CCCCc1nc2c(=O)[nH][nH]c(=O)c2[nH]1,4.08,DQHJYYALMHIEAH-UHFFFAOYSA-N,3465283.0,"cid is 3465283,compound_name is 2-Butyl-5,6-dihydro-1H-imidazo[4,5-D]pyridazine-4,7-dione,cid_paras is 3465283,Molecular_Weight is 208.22,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 208.09602564,Monoisotopic_Mass is 208.09602564,Topological_Polar_Surface_Area is 86.9,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 281,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL280051,,
+[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N][=C][Ring2][Ring1][Branch1],CC(=O)N(C)c1cccc(-c2nnc3ccc(-c4ccccc4)nn23)c1,4.08,ALBWBHNFOJJMCV-UHFFFAOYSA-N,,,CHEMBL369180,,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],4.08,ULQWGBCNOHBNDB-UHFFFAOYSA-L,,,,O=C([O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(C)=O)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCSC)C(N)=O,4.08,KSPRNHLEHJJELV-UHFFFAOYSA-R,,,,CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(C)=O)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCSC)C(N)=O,
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O],CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,4.08,VOXZDWNPVJITMN-UHFFFAOYSA-N,450.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL412,,
+[O][=C][Branch1][C][O-1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=C([O-])CS(=O)(=O)[O-],4.08,AGGIJOLULBJGTQ-UHFFFAOYSA-L,7233169.0,This molecule is an organosulfonate oxoanion that is the dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups. It is a monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a sulfoacetic acid.,,O=C([O-])CS(=O)(=O)[O-],
+[C][C][C][C][C][=N][C][C][=Branch1][C][=O][NH1][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][Ring1][O],CCCCc1nc2c(=O)[nH][nH]c(=O)c2[nH]1,4.08,DQHJYYALMHIEAH-UHFFFAOYSA-N,3465283.0,"cid is 3465283,compound_name is 2-Butyl-5,6-dihydro-1H-imidazo[4,5-D]pyridazine-4,7-dione,cid_paras is 3465283,Molecular_Weight is 208.22,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 208.09602564,Monoisotopic_Mass is 208.09602564,Topological_Polar_Surface_Area is 86.9,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 281,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL280051,,
+[NH3+1][C][N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],[NH3+]C1NC=Nc2c1ncn2C1OC(CO)C(O)C1O,4.08,CRKBHLOGHPRQQD-UHFFFAOYSA-O,,,,[NH3+]C1NC=Nc2c1ncn2C1OC(CO)C(O)C1O,
+[NH3+1][C][C][C][NH2+1][C][C][C][C][NH2+1][C][C][C][NH3+1],[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+],4.08,PFNFFQXMRSDOHW-UHFFFAOYSA-R,446718.0,This molecule is an ammonium ion obtained by the protonation of all four amino groups of spermine. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a spermine.,,[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+],
+[C][C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C([NH3+])CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)[O-],4.08,VODZFORNYIQNPB-UHFFFAOYSA-M,,,,CC(C)C(NC(=O)C([NH3+])CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)[O-],
+[NH3+1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O],[NH3+]Cc1cccc(-n2cccc2)c1,4.08,XLBYUDUEHVKUKQ-UHFFFAOYSA-O,,,,[NH3+]Cc1cccc(-n2cccc2)c1,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1ccccc1,4.09,ISWSIDIOOBJBQZ-UHFFFAOYSA-N,996.0,"This molecule is both a manufactured chemical and a natural substance. It is a colorless-to-white solid when pure. The commercial product is a liquid. This molecule has a distinct odor that is sickeningly sweet and tarry. You can taste and smell phenol at levels lower than those that are associated with harmful effects. This molecule evaporates more slowly than water, and a moderate amount can form a solution with water. This molecule can catch fire. This molecule is used primarily in the production of phenolic resins and in the manufacture of nylon and other synthetic fibers. It is also used in slimicides (chemicals that kill bacteria and fungi in slimes), as a disinfectant and antiseptic, and in medicinal preparations such as mouthwash and sore throat lozenges., This molecule is a white crystalline mass dissolved in an aqueous solution. Solution may be colorless to slightly pink in color with a distinctive phenol odor; sharp burning taste. Aqueous solution will be acidic and act as such. Toxic by ingestion, inhalation and skin absorption; strong irritant to tissues., This molecule appears as a colorless liquid when pure, otherwise pink or red. Combustible. Flash point 175 °F. Must be heated before ignition may occur easily. Vapors are heavier than air. Corrosive to skin but because of anesthetic qualities will numb rather than burn. Upon contact skin may turn white. May be lethal by skin absorption. Does not react with water. Stable in normal transportation. Reactive with various chemicals and may be corrosive to lead, aluminum and its alloys, certain plastics, and rubber. Freezing point about 105 °F. Density 8.9 lb / gal. Used to make plastics, adhesives and other chemicals., This molecule is the white crystalline solid shipped at an elevated temperature to form a semi-solid. It is very hot and may cause burns from contact and also may cause the ignition of combustible materials. It is toxic by ingestion, and inhalation of its fumes, and skin absorption. It may also be very irritating to skin and eyes. It is used to make other chemicals., This molecule appears as a solid melting at 110 °F. Colorless if pure, otherwise pink or red. Flash point 175 °F. Density 9.9 lb / gal. Vapors are heavier than air Corrosive to the skin (turning skin white) but because of its anesthetic quality numbs rather than burn. Lethal amounts can be absorbed through the skin. Used to make plastics and adhesives., This molecule is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate., This molecule is an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. This molecule has been used to disinfect skin and to relieve itching. This molecule is also used as an oral analgesic or anesthetic in products such as Chloraseptic to treat pharyngitis. Additionally, phenol and its related compounds are used in surgical ingrown toenail treatment, a process termed phenolization. Research indicates that parental exposure to phenol and its related compounds are positively associated with spontaneous abortion. During the second world war, phenol injections were used as a means of execution by the Nazis. This molecule is a toxic compound whose vapours are corrosive to the skin, eyes, and respiratory tract., Exposure to phenol may occur from the use of some medicinal products (including throat lozenges and ointments). Phenol is highly irritating to the skin, eyes, and mucous membranes in humans after acute (short-term) inhalation or dermal exposures. Phenol is considered to be quite toxic to humans via oral exposure. Anorexia, progressive weight loss, diarrhea, vertigo, salivation, a dark coloration of the urine, and blood and liver effects have been reported in chronically (long-term) exposed humans. Animal studies have reported reduced fetal body weights, growth retardation, and abnormal development in the offspring of animals exposed to phenol by the oral route. EPA has classified phenol as a Group D, not classifiable as to human carcinogenicity., This molecule is hydroxybenzene; Carbolic Acid. Used as a germicidal agent and as an intermediate in chemical synthesis.  Highly toxic; corrosive to the skin., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a toxic, colourless crystalline solid with a sweet tarry odor that resembles a hospital smell. It is commonly used as an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. It has been used to disinfect skin and to relieve itching. Phenol is also used in the preparation of cosmetics including sunscreens, hair dyes, and skin lightening preparations. It is also used in the production of drugs (it is the starting material in the industrial production of aspirin), weedkillers, and synthetic resins. Phenol can be found in areas with high levels of motor traffic, therefore, people living in crowded urban areas are frequently exposed to traffic-derived phenol vapor. The average (mean +/- SD) phenol concentration in urine among normal individuals living in urban areas is 7.4 +/- 2.2 mg/g of creatinine. Exposure of the skin to concentrated phenol solutions causes chemical burns which may be severe; in laboratories where it is used, it is usually recommended that polyethylene glycol solution is kept available for washing off splashes. Notwithstanding the effects of concentrated solutions, it is also used in cosmetic surgery as an exfoliant, to remove layers of dead skin (Wikipedia). In some bacteria phenol can be directly synthesized from tyrosine via the enzyme tyrosine phenol-lyase [EC:4.1.99.2].",CHEMBL14060,,
+[C][C][Branch1][C][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][=Branch1][=C][Branch1][C][C][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][NH1][Ring2][Ring1][Ring1],CC(N)=C(c1ccc(S(=O)(=O)[O-])cc1)c1ccc(C(=C(C)N)c2ccc(S(=O)(=O)[O-])cc2)[nH]1,4.09,VQMQJVCZCIBBKX-UHFFFAOYSA-L,,,,CC(N)=C(c1ccc(S(=O)(=O)[O-])cc1)c1ccc(C(=C(C)N)c2ccc(S(=O)(=O)[O-])cc2)[nH]1,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C],CCOC(=O)c1c(C)n[nH]c1C,4.09,BCKARVLFIJPHQU-UHFFFAOYSA-N,,,CHEMBL506972,,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1],O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21,4.09,MMNWSHJJPDXKCH-UHFFFAOYSA-M,,,,O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21,
+[C][N][C][Branch1][Ring1][N][C][=NH1+1][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CNC(NC)=[NH+]CCCC(NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,4.09,QPMVGXNVWJANPV-UHFFFAOYSA-P,,,,CNC(NC)=[NH+]CCCC(NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,
+[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C],CNC(=O)NC(=[NH2+])NCCCC(NC(C)=O)C(=O)NC,4.09,IHUKVJKKTBLTEE-UHFFFAOYSA-O,,,,CNC(=O)NC(=[NH2+])NCCCC(NC(C)=O)C(=O)NC,
+[O][=C][Branch2][Ring1][Branch1][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NC1OC(CO)C(O)C(O)C1O)c1ccccc1,4.09,SPYSOSUFGSNSMY-UHFFFAOYSA-N,18533990.0,"cid is 18533990,compound_name is N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide,cid_paras is 18533990,Molecular_Weight is 283.28,XLogP3 is -0.9,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 283.10558726,Monoisotopic_Mass is 283.10558726,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 333.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NC1OC(CO)C(O)C(O)C1O)c1ccccc1,
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][C][=Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc2ccccc2c1,4.09,SUFGPCLKXWRBHX-UHFFFAOYSA-N,,,CHEMBL2377685,,384618.0
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,4.09,XUFXOAAUWZOOIT-UHFFFAOYSA-O,86583399.0,This molecule is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O],Cc1cc(-c2ccccc2)[nH]n1,4.09,QHRSESMSOJZMCO-UHFFFAOYSA-N,,,CHEMBL1411986,,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C([NH3+])C(C)O)C(C)O)C(C)CC)C(=O)[O-],4.09,FTUJAWQCXWLFSW-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C([NH3+])C(C)O)C(C)O)C(C)CC)C(=O)[O-],
+[C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=N][N][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][=C][Ring1][=C],CNC(=O)COc1cccc(Nc2cc(Cl)ccn2)c1,4.09,CPVIJBMDWOGCHR-UHFFFAOYSA-N,,,,CNC(=O)COc1cccc(Nc2cc(Cl)ccn2)c1,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(=O)C(=O)[O-],4.09,KPGXRSRHYNQIFN-UHFFFAOYSA-L,164533.0,"This molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a geroprotector. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).",,O=C([O-])CCC(=O)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2],NC(=[NH2+])c1cc2cccnc2s1,4.1,GZEJMYFXZMUAEC-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2cccnc2s1,
+[O][C][C][O][C][Branch2][Branch2][=Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][Ring2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Ring2][Ring2][O][O][C][Branch1][C][O][C][Ring2][Branch1][=Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Branch1][S][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,4.1,OCIBBXPLUVYKCH-UHFFFAOYSA-N,,,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][O][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1],CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1,4.1,UIEATEWHFDRYRU-UHFFFAOYSA-O,,,,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1,
+[N][C][=N][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1],Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1,4.1,NYHBQMYGNKIUIF-UHFFFAOYSA-N,135402034.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Fritillaria thunbergii, Fritillaria walujewii, and other organisms with data available.",CHEMBL278434,,
+[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][NH1][C][Ring1][#Branch1][=O],CCOC(=O)c1cnc(N)[nH]c1=O,4.1,HRRHGLKNOJHIGY-UHFFFAOYSA-N,84894.0,"This molecule is an aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group. It is a pyrimidinecarboxylate ester, an aminopyrimidine, a hydroxypyrimidine and an ethyl ester.",,CCOC(=O)c1cnc(N)[nH]c1=O,
+[C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C(C)C)C(C)C,4.1,URPBAAFWACHIKF-UHFFFAOYSA-M,,,,CC(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C(C)C)C(C)C,
+[N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][P],NC(=[NH2+])Nc1ccc(CC(NC(=O)CSc2ccc(Cl)cc2)C(=O)NCCOCCOCC(N)=O)cc1,4.1,SUVIJSGBAJVXMV-UHFFFAOYSA-O,,,,NC(=[NH2+])Nc1ccc(CC(NC(=O)CSc2ccc(Cl)cc2)C(=O)NCCOCCOCC(N)=O)cc1,
+[O][C][C][Branch1][=C][NH2+1][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],OCC([NH2+]CC1[NH2+]CC(O)C1O)c1ccccc1,4.1,OGMKEJTXCCFISS-UHFFFAOYSA-P,,,,OCC([NH2+]CC1[NH2+]CC(O)C1O)c1ccccc1,
+[C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][#Branch2][C][C][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C],CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(NC(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C,4.1,CSVHTXSZRNRRSB-UHFFFAOYSA-N,,,,CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(NC(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C,
+[C][NH2+1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],C[NH2+]CCCN1c2ccccc2CCc2ccccc21,4.1,HCYAFALTSJYZDH-UHFFFAOYSA-O,,,,C[NH2+]CCCN1c2ccccc2CCc2ccccc21,
+[C][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1n[nH]cc1-c1ccccc1,4.1,XTXZCNATVCIKTR-UHFFFAOYSA-N,,,CHEMBL228114,,140752.0
+[C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][N][C],CNC(=[NH2+])NC(=O)NC,4.1,KGCIDHJBLPVUNN-UHFFFAOYSA-O,,,,CNC(=[NH2+])NC(=O)NC,
+[C][C][C][C][C][#C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=S][N][C][O][Ring1][=N],CCCCC#Cc1ccc(C(=O)NNC(=S)NC)o1,4.1,CUKZXTKQBXLMDO-UHFFFAOYSA-N,,,,CCCCC#Cc1ccc(C(=O)NNC(=S)NC)o1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring1][Ring2][C][S][S][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],Nc1ncnc2c1ncn2C1OC(CSSCc2cccc([N+](=O)[O-])c2)C(O)C1O,4.1,UWYQTICCMFSWOE-UHFFFAOYSA-N,,,,Nc1ncnc2c1ncn2C1OC(CSSCc2cccc([N+](=O)[O-])c2)C(O)C1O,
+[C][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,4.1,VMZUTJCNQWMAGF-UHFFFAOYSA-N,3307.0,"This molecule is an organic molecular entity., This molecule is a thienodiazepine which is chemically related to benzodiazepine (BDZ) drug class; it differs from BDZs in having a benzene ring replaced with a thiophene ring. It is an agonist at GABA-A receptors and possesses amnesic, anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties. Initially introduced in 1983 in Japan as treatment for neurological conditions such as anxiety and sleep disorders, etizolam is marketed in Japan, Italy and India. It is not approved for use by FDA in the US; however it remains unscheduled in several states and is legal for research purposes., This molecule belongs to a new class of diazepines, thienotriazolodiazepines. This new class is easily oxidized, rapidly metabolized, and has a lower risk of accumulation, even after prolonged treatment. Etizolam has an anxiolytic action about 6 times greater than that of diazepam. Etizolam produces, especially at higher dosages, a reduction in time taken to fall asleep, an increase in total sleep time and a reduction in the number of awakenings. During tests there were not substantial changes in deep sleep. There is a reduction of REM sleep. In EEG tests of healthy volunteers Etizolam showed some characteristics of tricyclic antidepressants. Etizolam (marketed under the brand name Etilaam, Etizola, Sedekopan, Pasaden or Depas) is a thienodiazepine drug which is a benzodiazepine analog. The etizolam molecule differs from a benzodiazepine in that the benzene ring has been replaced by a thiophene ring. It possesses amnesic, anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties.",CHEMBL1289779,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O],CC(C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12,4.1,PUXBGTOOZJQSKH-UHFFFAOYSA-M,,,,CC(C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring1][=Branch2][=C][Ring1][#C],COc1cccc(-c2cc(C(F)(F)F)[nH]n2)c1,4.1,ZYXHXNGIOSVJRA-UHFFFAOYSA-N,,,,COc1cccc(-c2cc(C(F)(F)F)[nH]n2)c1,
+[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][Ring1][=C],Cn1c(=O)n(C)c2cc(C(N)=O)ccc21,4.1,BRBLVCVSNVSPMT-UHFFFAOYSA-N,,,CHEMBL1487662,,283393.0
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,4.11,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][Branch1][C][C][=C][C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],CC(C)=CCNc1ncnc2[nH]cnc12,4.11,HYVABZIGRDEKCD-UHFFFAOYSA-N,92180.0,This molecule is a 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group. It has a role as a cytokinin.,CHEMBL476189,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O)C(C)O,4.11,DWMMOIOYBADLGH-UHFFFAOYSA-Q,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O)C(C)O,
+[NH3+1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],[NH3+]CC(c1ccccc1)c1ccc(Cl)cc1,4.11,PNKKPFLBOWGVSF-UHFFFAOYSA-O,,,,[NH3+]CC(c1ccccc1)c1ccc(Cl)cc1,
+[O][=C][C][=C][N][Branch2][Ring1][#Branch1][C][O][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][=N][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1],O=c1ccn(C2OC(C[NH+]3CCCCC3)C(O)C2O)c(=O)[nH]1,4.11,PJCAMYRNNJAIMT-UHFFFAOYSA-O,,,,O=c1ccn(C2OC(C[NH+]3CCCCC3)C(O)C2O)c(=O)[nH]1,
+[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1],CCCCNC(=O)NCc1ccc(CN2C(=[NH2+])NC(C)(CC(C)C)C2=O)cc1,4.11,VPGRKPRUHRVZER-UHFFFAOYSA-O,,,,CCCCNC(=O)NCc1ccc(CN2C(=[NH2+])NC(C)(CC(C)C)C2=O)cc1,
+[O][C][C][O][C][Branch2][Ring1][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,4.11,SYKYBMOFPMXDRQ-UHFFFAOYSA-N,,,,OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],Cc1n[nH]c(N)c1-c1cccs1,4.11,LTNSHOVGLDMJRU-UHFFFAOYSA-N,,,,Cc1n[nH]c(N)c1-c1cccs1,
+[C][=C][C][=C][Branch1][S][N][N][C][=N][C][=N][C][=N][NH1][C][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring1][P],c1ccc(NNc2ncnc3n[nH]cc23)cc1,4.11,TUVLUZBAHCXFSC-UHFFFAOYSA-N,,,CHEMBL2323558,,
+[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][C][C][=C][Branch1][C][Br][S][C][Ring1][O][=Ring1][=Branch1],NC(=O)c1cnc(N)c2cc(Br)sc12,4.11,KBJKAURPHBWEOT-UHFFFAOYSA-N,,,CHEMBL3098807,,399285.0
+[N][#C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],N#CC(OC1OC(CO)C(O)C(O)C1O)c1ccc(O)cc1,4.12,NVLTYOJHPBMILU-UHFFFAOYSA-N,4475719.0,This molecule is a natural product found in Sorghum bicolor and Sorghum arundinaceum with data available.,,N#CC(OC1OC(CO)C(O)C(O)C1O)c1ccc(O)cc1,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Ring1][Branch2][N][C][=N][C][=C][Branch1][S][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=C][N][=C][Ring1][P][Ring2][Ring1][Ring2][=C][Ring2][Ring2][#Branch1],COc1cc(OC)cc(C(=O)NC2C(O)C(CO)OC2n2cnc3c(NC4CCCc5ccccc54)ncnc32)c1,4.12,FDZQGEIYGFPMOB-UHFFFAOYSA-N,10393034.0,"cid is 10393034,compound_name is Tndba,cid_paras is 10393034,Molecular_Weight is 560.6,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 8,Exact_Mass is 560.23833276,Monoisotopic_Mass is 560.23833276,Topological_Polar_Surface_Area is 153,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 875,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc(OC)cc(C(=O)NC2C(O)C(CO)OC2n2cnc3c(NC4CCCc5ccccc54)ncnc32)c1,
+[C][C][C][C][N][C][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring1],CCCCn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21,4.12,BWLWUGBHOXIUBP-UHFFFAOYSA-N,,,CHEMBL109612,,
+[NH3+1][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2],[NH3+]Cc1ccc(-c2cccs2)s1,4.12,FHYTVXBZSXZMGD-UHFFFAOYSA-O,6932073.0,"cid is 6932073,compound_name is (5-Thiophen-2-ylthiophen-2-yl)methylazanium,cid_paras is 6932073,Molecular_Weight is 196.3,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 196.02546667,Monoisotopic_Mass is 196.02546667,Topological_Polar_Surface_Area is 84.1,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 1,Complexity is 152,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]Cc1ccc(-c2cccs2)s1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Ring2][Ring1][Ring1][C][C][=Branch1][C][=O][O-1],COc1ccc2c(c1)cc(C(=O)OCc1cc3ccccc3o1)n2CC(=O)[O-],4.12,CKGFVKXFHXZPEW-UHFFFAOYSA-M,,,,COc1ccc2c(c1)cc(C(=O)OCc1cc3ccccc3o1)n2CC(=O)[O-],
+[C][C][Branch2][#Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(C)C)C(C)O)C(=O)[O-],4.12,MOZXDCZBUVKYQA-UHFFFAOYSA-M,,,,CC(NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(C)C)C(C)O)C(=O)[O-],
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CC(=O)[O-],4.12,KWIUHFFTVRNATP-UHFFFAOYSA-N,247.0,"This molecule is a modified amino acid consisting of glycine with three methyl groups that serves as a methyl donor in several metabolic pathways and is used to treat the rare genetic causes of homocystinuria. This molecule has had only limited clinical use, but has not been linked to instances of serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL1182,,
+[N][C][=C][C][=C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=C][Ring1][#C][N],Nc1ccc(C2[NH2+]C(CO)C(O)C2O)cc1N,4.12,YAYMFJWCRXEXGZ-UHFFFAOYSA-O,,,,Nc1ccc(C2[NH2+]C(CO)C(O)C2O)cc1N,
+[C][C][O][C][Branch2][#Branch2][=Branch2][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][P][O][C][C][Branch1][C][C][O][C][Branch2][=Branch1][=N][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][Branch2][O][C][C][Branch2][Ring1][Ring2][O][C][C][Branch1][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][O][C][Ring2][Ring2][Branch2][O][C][Branch1][C][O][C][Ring2][Branch1][C][O][C][Ring2][Branch1][=N][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][C][Ring2][=Branch1][P][O],CC1OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)C(CO)OC(OC5C(OC6C(C)OC(O)C(O)C6O)OC(CO)C(O)C5OC5OC(C)C(O)CC5O)C4O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)CC1O,4.12,IMOKAZXILDUHQF-UHFFFAOYSA-N,5288333.0,This molecule is a branched octasaccharide consisting of two repeating tetrasaccharide units; isolated from phage P22 endo-rhamnosidase cleaved S. typhimurium O-polysaccharide chains. It has a role as an epitope.,,CC1OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)C(CO)OC(OC5C(OC6C(C)OC(O)C(O)C6O)OC(CO)C(O)C5OC5OC(C)C(O)CC5O)C4O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)CC1O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(N)=O,4.12,XZVYXJWUZRHLBD-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(N)=O,
+[N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O],Nc1cc(-c2cccnc2)n[nH]1,4.12,USKHSGIEOVXVFW-UHFFFAOYSA-N,,,,Nc1cc(-c2cccnc2)n[nH]1,
+[C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2],C[NH+](C)Cc1cccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,4.12,YNFKRUNLXWQDEZ-UHFFFAOYSA-O,,,,C[NH+](C)Cc1cccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccccc1)C(=O)[O-],4.12,VGGGPCQERPFHOB-UHFFFAOYSA-N,3238.0,This molecule is a peptide.,CHEMBL1161364,,
+[C][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(Cc1ccc(C(C)C)cc1)C(=O)NC1OC(CO)C(O)C(O)C1O,4.12,HJOFLVJJICDECE-UHFFFAOYSA-N,,,,CC(Cc1ccc(C(C)C)cc1)C(=O)NC1OC(CO)C(O)C(O)C1O,
+[O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O],Oc1ccc(F)cc1O,4.12,NFWGQJUHSAGJBE-UHFFFAOYSA-N,160458.0,This molecule is a member of catechols.,,Oc1ccc(F)cc1O,
+[O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O],Oc1ccc(F)cc1O,4.12,NFWGQJUHSAGJBE-UHFFFAOYSA-N,160458.0,This molecule is a member of catechols.,,Oc1ccc(F)cc1O,
+[O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O],Oc1ccc(F)cc1O,4.12,NFWGQJUHSAGJBE-UHFFFAOYSA-N,160458.0,This molecule is a member of catechols.,,Oc1ccc(F)cc1O,
+[C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,4.13,YAEIKQDHLCFGAA-UHFFFAOYSA-O,,,,COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,
+[O][=C][Branch2][Ring1][=N][N][C][C][=C][C][O][C][Branch1][N][N][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][Ring1][=N][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][C][O][=C][Ring1][#Branch2][O],O=C(NCC=CC1OC(n2ccc(=O)cc2)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,4.13,HVTOTCCLXQPREB-UHFFFAOYSA-N,,,,O=C(NCC=CC1OC(n2ccc(=O)cc2)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,
+[C][N+1][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],C[n+]1cccc(CNC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)c1,4.13,RQARGWNLRRMMGY-UHFFFAOYSA-P,,,,C[n+]1cccc(CNC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)c1,
+[C][C][Branch1][C][O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(O)C(NC(=O)CNC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],4.13,KRQSPVKUISQQFS-UHFFFAOYSA-O,,,,CC(O)C(NC(=O)CNC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],
+[O][C][C][O][C][Branch2][=Branch1][C][O][C][C][O][C][Branch2][Ring2][P][O][C][C][O][C][Branch2][Ring1][S][O][C][C][O][C][Branch1][P][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Branch1][C][O][C][Ring1][P][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][Ring1][O][C][Branch1][C][O][C][Ring2][Ring2][N][O],OC1COC(OC2COC(OC3COC(OC4COC(OC5COC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,4.14,LFFQNKFIEIYIKL-UHFFFAOYSA-N,,,,OC1COC(OC2COC(OC3COC(OC4COC(OC5COC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][Branch1][C][N][=O],CC(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CO)CCC(N)=O,4.14,LWVNNXRFRKURJV-UHFFFAOYSA-N,,,,CC(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CO)CCC(N)=O,
+[C][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,4.14,BYPFEZZEUUWMEJ-UHFFFAOYSA-N,4740.0,"This molecule is a xanthine derivative that decreases the viscosity of blood and is used to treat symptoms of intermittent claudication due to peripheral vascular disease. This molecule has not been associated with serum enzyme elevations during therapy, but in several isolated case reports has been linked to clinically apparent liver injury.",CHEMBL628,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NCC(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],4.14,IWDVZEOOPQLINO-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NCC(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],
+[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCCc1ccccc1O,4.14,LCHYEKKJCUJAKN-UHFFFAOYSA-N,12570.0,This molecule is a member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has a role as a flavouring agent and a plant metabolite.,CHEMBL225569,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring2][Ring1],O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)C2c2cc(Cl)c3c(c2)OCO3)c1,4.14,XYQJDZQSXLXEJQ-UHFFFAOYSA-M,,,,O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)C2c2cc(Cl)c3c(c2)OCO3)c1,
+[C][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(CS)C(=O)N1CCCC1C(=O)[O-],4.15,FAKRSMQSSFJEIM-UHFFFAOYSA-M,,,,CC(CS)C(=O)N1CCCC1C(=O)[O-],
+[C][C][Branch2][Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O],CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)O)C(C)O,4.15,ICRGHBKYLDOKGL-UHFFFAOYSA-K,,,,CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)O)C(C)O,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][C][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][C][C],CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(NC(=O)c1cc(C)on1)C(C)C,4.15,CSNQHKJCKPMZCY-UHFFFAOYSA-N,,,,CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(NC(=O)c1cc(C)on1)C(C)C,
+[C][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][=C][Branch1][O][N][=C][Branch1][C][N][NH1][C][Ring1][#Branch1][=O][N][C][Ring1][N],CC(O)C(O)C1=Nc2c(nc(N)[nH]c2=O)NC1,4.15,FEMXZDUTFRTWPE-UHFFFAOYSA-N,135402011.0,This molecule is a dihydropterin that is biopterin dihydrogenated at positions 7 and 8. It is a member of biopterins and a dihydropterin.,,CC(O)C(O)C1=Nc2c(nc(N)[nH]c2=O)NC1,
+[N][=C][C][=C][N][Branch2][Ring2][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][=N],N=c1ccn(C2OC(CNC(=O)CCc3nc4ccccc4[nH]3)C(O)C2O)c(=O)[nH]1,4.15,IHRYIMVLMZNCKA-UHFFFAOYSA-N,,,,N=c1ccn(C2OC(CNC(=O)CCc3nc4ccccc4[nH]3)C(O)C2O)c(=O)[nH]1,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1[NH2+]CC(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,4.15,GNVIYGFSOIHFHK-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)[O-],4.15,KDXKERNSBIXSRK-UHFFFAOYSA-O,5242389.0,"This molecule is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate base of a lysinium(2+). It is a conjugate acid of a lysine.",,[NH3+]CCCCC([NH3+])C(=O)[O-],
+[NH3+1][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],4.15,RWSXRVCMGQZWBV-UHFFFAOYSA-M,7048684.0,"This molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.",,[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],
+[O][C][C][N][C][=Branch1][Ring1][=N][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1NC(=NO)C(O)C(O)C1O,4.15,VBXHGXTYZGYTQG-UHFFFAOYSA-N,,,,OCC1NC(=NO)C(O)C(O)C1O,
+[C][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][O][C][Branch1][#Branch2][C][NH1+1][Branch1][C][C][C][C][C][NH3+1][C][Branch1][C][O][C][Ring1][=N][O],Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCC[NH3+])C(O)C1O,4.15,PCQBSZQRAFEGGW-UHFFFAOYSA-P,,,,Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCC[NH3+])C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][N+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[N+](C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],4.15,SFPISEHJJSDSLL-UHFFFAOYSA-N,,,,CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[N+](C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[NH2+1][=C][C][=C][N][Branch2][Ring2][C][C][O][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][S][C][=C][N+1][Ring1][Branch2][=Ring1][Branch1][C][Branch1][C][O][C][Ring2][Ring1][C][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch2],[NH2+]=c1ccn(C2OC(CNC(=O)c3c[nH]c4scc[n+]34)C(O)C2O)c(=O)[nH]1,4.15,YBQAKSGTJIUBEL-UHFFFAOYSA-P,,,,[NH2+]=c1ccn(C2OC(CNC(=O)c3c[nH]c4scc[n+]34)C(O)C2O)c(=O)[nH]1,
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][C][=Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1cccc(F)c1,4.15,UERTXDNWFMBKLO-UHFFFAOYSA-N,,,,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1cccc(F)c1,
+[C][C][=N][C][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][S][Ring1][=N],CC1=NC2C(OC(CO)C(O)C2O)S1,4.15,DRHXTSWSUAJOJZ-UHFFFAOYSA-N,,,,CC1=NC2C(OC(CO)C(O)C2O)S1,
+[C][C][NH2+1][C][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][S][Ring1][=N],CC1[NH2+]C2C(OC(CO)C(O)C2O)S1,4.15,XWPUWEBFKDEDIF-UHFFFAOYSA-O,,,,CC1[NH2+]C2C(OC(CO)C(O)C2O)S1,
+[N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][=N],Nc1ncc(Cc2ccc(Br)cc2)s1,4.15,HGWLTZOMQZIUBW-UHFFFAOYSA-N,,,CHEMBL3233606,,416136.0
+[NH3+1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O],[NH3+]Cc1cccc(N2CCCC2)c1,4.15,BXTWTBYGOKOWQX-UHFFFAOYSA-O,,,,[NH3+]Cc1cccc(N2CCCC2)c1,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][N][=Ring1][Branch1][N][=C][Ring1][#C][NH1][Ring2][Ring1][Ring2],[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCc3cn[nH]n3)nc2[nH]1,4.15,IOLZYHQWMHJFBL-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCc3cn[nH]n3)nc2[nH]1,
+[O][=C][Branch2][Ring2][=N][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][Ring1][P][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(C1=C(O)C(=O)N(c2ccc(Cl)c(C(=O)[O-])c2)C1c1cc(Br)cs1)c1ccccc1,4.15,CERSDUPIILKAJP-UHFFFAOYSA-M,,,,O=C(C1=C(O)C(=O)N(c2ccc(Cl)c(C(=O)[O-])c2)C1c1cc(Br)cs1)c1ccccc1,
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CCCS(=O)(=O)Nc1ccccc1C(=O)[O-],4.15,YEXKFOGSUASBRA-UHFFFAOYSA-M,,,,CCCS(=O)(=O)Nc1ccccc1C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])C(C)O,4.15,VMRCMICQGYVRKQ-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])C(C)O,
+[O][=C][Branch1][C][O-1][C][C][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],O=C([O-])Cc1cn(Cc2cccc(Cl)c2)c2ccccc12,4.15,BMZCMTIGPMYJKO-UHFFFAOYSA-M,,,,O=C([O-])Cc1cn(Cc2cccc(Cl)c2)c2ccccc12,
+[C][C][C][Branch1][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(CCSC)C(=O)[O-],4.16,XCZXVTHYGSMQGH-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(CCSC)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][O-1],CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCC[NH3+])NC(=O)C[NH3+])C(=O)[O-],4.16,KBPYAEQBKGIJFR-UHFFFAOYSA-O,,,,CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCC[NH3+])NC(=O)C[NH3+])C(=O)[O-],
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1],[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccccn1,4.16,BUZZZPBDSHVEFR-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccccn1,
+[C][=C][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][Ring1][=N],c1cc2cnc3ccsc3c2cn1,4.16,NKBQKUDYRMOAKU-UHFFFAOYSA-N,,,,c1cc2cnc3ccsc3c2cn1,
+[N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][N][=C][NH1][N][=Ring1][Branch1],NC(=O)c1ccsc1NC(=O)CSc1nc[nH]n1,4.16,JVENGIHWHCEXOC-UHFFFAOYSA-N,,,,NC(=O)c1ccsc1NC(=O)CSc1nc[nH]n1,
+[C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(O)(C(=O)[O-])c1ccccc1,4.17,NWCHELUCVWSRRS-UHFFFAOYSA-M,,,,CC(O)(C(=O)[O-])c1ccccc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.17,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch2][=C][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Branch2][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(C)[NH3+])C(C)C)C(C)C)C(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-],4.17,BMHWIRASJJIQDM-UHFFFAOYSA-J,,,,CC(C)CC(NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(C)[NH3+])C(C)C)C(C)C)C(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-],
+[O][C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],OCC1OC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)C(O)C(O)C1O,4.17,ODDPRQJTYDIWJU-UHFFFAOYSA-N,14841532.0,"cid is 14841532,compound_name is Isoglobotriose,cid_paras is 14841532,Molecular_Weight is 504.4,XLogP3 is -6.3,Hydrogen_Bond_Donor_Count is 11,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 7,Exact_Mass is 504.16903493,Monoisotopic_Mass is 504.16903493,Topological_Polar_Surface_Area is 269,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 641,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 15,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,OCC1OC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)C(O)C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)CC,4.17,NEHKZPHIKKEMAZ-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)CC,
+[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][N],O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,4.17,CZQHHVNHHHRRDU-UHFFFAOYSA-N,3973.0,"This molecule is a chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an autophagy inhibitor and a geroprotector. It is a member of chromones, a member of morpholines and an organochlorine compound.",CHEMBL98350,,
+[C][N][C][Branch1][Ring1][N][C][=NH1+1][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CNC(NC)=[NH+]CCCC(NC(=O)CNC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C,4.17,LRXZEAJVCJJJFE-UHFFFAOYSA-P,,,,CNC(NC)=[NH+]CCCC(NC(=O)CNC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(C)CC)C(=O)[O-],4.17,WWCGZJMLZCBZMW-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(C)CC)C(=O)[O-],
+[N][#C][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][P],N#Cc1cccc(-c2nc(-c3cccnc3)no2)c1,4.17,HGFXDSQLRSWUBO-UHFFFAOYSA-N,11998180.0,"cid is 11998180,compound_name is 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile,cid_paras is 11998180,Molecular_Weight is 248.24,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 248.06981089,Monoisotopic_Mass is 248.06981089,Topological_Polar_Surface_Area is 75.6,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 353,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3103988,,400034.0
+[C][=C][C][Branch1][C][C][Branch1][C][C][O][C][C][O][C][Branch2][Branch1][Ring1][O][C][C][=C][Branch1][N][C][Branch1][C][C][C][O][C][Branch1][C][C][=O][C][C][Branch1][C][O][C][Ring1][=N][Branch1][C][C][C][=C][C][Branch1][Ring2][C][O][C][C][C][C][Ring1][Branch2][C][Branch1][C][C][C][Ring2][Ring1][O][O][C][Branch1][C][O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring2][Branch2][O],C=CC(C)(C)OCC1OC(OC2C3=C(C(C)COC(C)=O)CC(O)C3(C)C=C3C(COC)CCC3C(C)C2O)C(O)C(OC(C)=O)C1O,4.18,KXTYBXCEQOANSX-UHFFFAOYSA-N,,,,C=CC(C)(C)OCC1OC(OC2C3=C(C(C)COC(C)=O)CC(O)C3(C)C=C3C(COC)CCC3C(C)C2O)C(O)C(OC(C)=O)C1O,
+[C][C][=N][C][=C][Branch1][#C][C][N+1][C][S][C][Branch1][Ring2][C][C][O][C][Ring1][Branch2][C][C][Branch1][C][N][=N][Ring1][P],Cc1ncc(C[N+]2CSC(CCO)C2C)c(N)n1,4.18,LJDMRRQAIMFTFH-UHFFFAOYSA-N,,,,Cc1ncc(C[N+]2CSC(CCO)C2C)c(N)n1,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][Branch2][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,4.18,ASGLXLCTCAGAKW-UHFFFAOYSA-M,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[NH3+1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=N][C][=C][Ring1][O][Ring1][=Branch1],[NH3+]CCNS(=O)(=O)c1ccc(Cl)c2ccncc12,4.18,OGKYMFFYOWUTKV-UHFFFAOYSA-O,,,,[NH3+]CCNS(=O)(=O)c1ccc(Cl)c2ccncc12,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][Ring2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][Ring2][Ring1][Branch2][N][C][Branch1][C][C][=O][C][Ring2][Ring2][=Branch1][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O,4.19,WZZVUHWLNMNWLW-UHFFFAOYSA-N,4695496.0,"cid is 4695496,compound_name is Chitotetraose, tetra-N-acetyl,cid_paras is 4695496,Molecular_Weight is 627.6,XLogP3 is -6.9,Hydrogen_Bond_Donor_Count is 11,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 10,Exact_Mass is 627.24868223,Monoisotopic_Mass is 627.24868223,Topological_Polar_Surface_Area is 295,""Unit"":""Ų"",Heavy_Atom_Count is 43,Formal_Charge is 0,Complexity is 962,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 15,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O,
+[C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][O][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=C],C=CC(C)(C)C1=Cc2cc3c(cc2OC1O)OC(C(C)(C)O)C3,4.19,FKTPYXGYFLXLOY-UHFFFAOYSA-N,23585929.0,"cid is 23585929,compound_name is (2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-3,7-dihydro-2H-furo[3,2-g]chromen-7-ol,cid_paras is 23585929,Molecular_Weight is 316.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 316.16745924,Monoisotopic_Mass is 316.16745924,Topological_Polar_Surface_Area is 58.9,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 508.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=CC(C)(C)C1=Cc2cc3c(cc2OC1O)OC(C(C)(C)O)C3,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-],4.19,BTMASYCDLDWVKA-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,4.19,INMOOBMAIAWVBW-UHFFFAOYSA-N,24802390.0,"cid is 24802390,compound_name is 1-(4-Nitrophenyl)-3-alpha-D-galactopyranosyl-N-acetyl-alpha-D-galactosaminide,cid_paras is 24802390,Molecular_Weight is 504.4,XLogP3 is -2.0,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 13,Rotatable_Bond_Count is 7,Exact_Mass is 504.15913895,Monoisotopic_Mass is 504.15913895,Topological_Polar_Surface_Area is 233,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 716.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 6,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)[O-],4.19,ROHFNLRQFUQHCH-UHFFFAOYSA-N,5255803.0,"This molecule is a natural product found in Populus tremula, Synechocystis, and other organisms with data available.",CHEMBL46575,,
+[N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=C][Ring1][#Branch2],Nc1cccc2c(S(=O)(=O)[O-])cccc12,4.19,DQNAQOYOSRJXFZ-UHFFFAOYSA-M,,,,Nc1cccc2c(S(=O)(=O)[O-])cccc12,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,4.19,XDRYMKDFEDOLFX-UHFFFAOYSA-P,22956467.0,This molecule is a carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of a pentamidine.,,NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][O][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC1C(=O)[O-])C(C)O,4.19,JDAIGQZJUIFFAV-UHFFFAOYSA-K,,,,CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC1C(=O)[O-])C(C)O,
+[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=N][NH1][Ring1][S],COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,4.19,KYRVNWMVYQXFEU-UHFFFAOYSA-N,4122.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL9514,,
+[NH3+1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-],4.19,QIVBCDIJIAJPQS-UHFFFAOYSA-N,1148.0,"This molecule is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.",CHEMBL484901,,190578.0
+[O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O][C][Branch1][C][O][C][Ring1][P][O],OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O,4.19,XHSQDZXAVJRBMX-UHFFFAOYSA-N,3165.0,"CID is 3165,compound_name is (2R,3R,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,cid_paras is 3165,Molecular_Weight is 319.14,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 318.0174123,Monoisotopic_Mass is 318.0174123,Topological_Polar_Surface_Area is 87.7,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 364.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL267071,,
+[C][C][C][C][C][C][C][C][C][C][N+2][Branch1][C][C][Branch1][C][C][=O],CCCCCCCCCC[N+2](C)(C)=O,4.19,KULUMWYSIYYQDM-UHFFFAOYSA-N,,,,CCCCCCCCCC[N+2](C)(C)=O,
+[C][=C][C][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][O][Ring1][#Branch1],C=CCNc1ncnc2ccc(Br)cc12,4.19,BCPOLXUSCUFDGE-UHFFFAOYSA-N,1560402.0,"This molecule is a member of the class of quinazolines that is quinazoline which is substituted by a prop-2-en-1-ylnitrilo group and a bromo group at positions 4 and 6, respectively. It is a modulator of mammalian autophagy. It has a role as an autophagy inducer. It is a member of quinazolines, a secondary amino compound and an organobromine compound.",CHEMBL494325,,178878.0
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1],[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccncc1,4.19,NYODECMUQISAKD-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccncc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)[O-],4.19,WGTDQBNLIHHBQJ-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1],O=C([O-])C1CCCc2c1[nH]c1ccc(Cl)cc21,4.19,KBAOXJSNMBNBHM-UHFFFAOYSA-M,6947179.0,"cid is 6947179,compound_name is (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate,cid_paras is 6947179,Molecular_Weight is 248.68,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 248.0478313,Monoisotopic_Mass is 248.0478313,Topological_Polar_Surface_Area is 55.9,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is -1,Complexity is 317,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C1CCCc2c1[nH]c1ccc(Cl)cc21,
+[C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=C][Ring1][=C],CC(=O)n1ccc2nc3ccc(Cl)cc3c-2c1,4.19,QNTXUHYQTPIAGW-UHFFFAOYSA-N,,,,CC(=O)n1ccc2nc3ccc(Cl)cc3c-2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2],NC(=[NH2+])c1cc2cccnc2s1,4.2,GZEJMYFXZMUAEC-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2cccnc2s1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][Ring1][#Branch2],O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCOC2,4.2,SNNOZMNTPOIDSI-UHFFFAOYSA-L,,,,O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCOC2,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1,4.2,URJKRCBBKTXOHS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1,
+[C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch2][Branch1][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch2][Ring1][#C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][#C][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring2][Ring1][=C][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring2][Ring2][=N],CC=COC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(OC3(C(=O)[O-])CC(O)C(O)C(C(O)CO)O3)C(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1,4.2,LQNYSGMRJLXWGU-UHFFFAOYSA-K,,,,CC=COC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(OC3(C(=O)[O-])CC(O)C(O)C(C(O)CO)O3)C(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1,
+[C][S][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CSCCC(NC(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,4.2,KJKIGCMILKMFNO-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NCC=O)C(C)O)C(C)O,4.2,HZNOQBPVDUGDBV-UHFFFAOYSA-M,,,,CC([NH3+])C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NCC=O)C(C)O)C(C)O,
+[C][N+1][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[n+]1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C([NH3+])Cc1ccccc1,4.2,BNDOLKJAONQVEV-UHFFFAOYSA-P,,,,C[n+]1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C([NH3+])Cc1ccccc1,
+[C][C][Branch1][C][C][C][=C][C][=C][O][C][=N][C][Branch1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1],CC(C)c1ccc2oc3nc(N)c(C(=O)[O-])cc3c(=O)c2c1,4.2,SGRYPYWGNKJSDL-UHFFFAOYSA-M,29920852.0,This molecule is a pyridochromene.,,CC(C)c1ccc2oc3nc(N)c(C(=O)[O-])cc3c(=O)c2c1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,4.21,OIRDTQYFTABQOQ-UHFFFAOYSA-N,191.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Strychnos staudtii, Fritillaria thunbergii, and other organisms with data available.",CHEMBL11909,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,4.21,HMQPEDMEOBLSQB-UHFFFAOYSA-N,,,,CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch2][C][S][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][O],CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO,4.21,XFILPEOLDIKJHX-UHFFFAOYSA-N,,,CHEMBL3827321,,526330.0
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,4.21,XUFXOAAUWZOOIT-UHFFFAOYSA-O,86583399.0,This molecule is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C([NH3+])CC(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],4.21,ODYPAZGRWPFPOS-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C([NH3+])CC(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[O][=C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P],O=C1CN(Cc2ccccc2)c2ccccc2N1,4.21,BSCQZYGHGGBKLI-UHFFFAOYSA-N,,,CHEMBL2094355,,359138.0
+[O][=C][Branch1][C][O-1][C][=C][C][O][C][C][=C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch2][C][Ring1][=Branch2][O],O=C([O-])C1=CC2OCC=CC(O)(C1)C2O,4.21,GFLMDZPNCLBTAW-UHFFFAOYSA-M,,,,O=C([O-])C1=CC2OCC=CC(O)(C1)C2O,
+[NH2+1][=C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring1][S],[NH2+]=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,4.21,UHDGCWIWMRVCDJ-UHFFFAOYSA-O,21868284.0,"cid is 21868284,compound_name is 4-Amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydron,cid_paras is 21868284,Molecular_Weight is 244.22,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 244.09334556,Monoisotopic_Mass is 244.09334556,Topological_Polar_Surface_Area is 129,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 1,Complexity is 383.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,[NH2+]=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,
+[C][=C][C][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N],C=CCC(C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1,4.21,GTVAUHXUMYENSK-UHFFFAOYSA-M,,,,C=CCC(C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1,
+[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)C([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C,4.22,KDEHBKGSNFLJSF-UHFFFAOYSA-Q,,,,CC(C)C([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C,
+[C][S][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O],CSCCC(NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(N)=O,4.22,IQIQJOOLYHEDIB-UHFFFAOYSA-N,,,,CSCCC(NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(N)=O,
+[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][Ring2][Ring1][Ring2],O=[N+]([O-])c1cc(CO)cc(OC2OC(CO)C(O)C(O)C2O)c1,4.22,QZHYURNZAJHILJ-UHFFFAOYSA-N,23586033.0,"cid is 23586033,compound_name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(hydroxymethyl)-5-nitrophenoxy]oxane-3,4,5-triol,cid_paras is 23586033,Molecular_Weight is 331.27,XLogP3 is -1.4,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 4,Exact_Mass is 331.09033112,Monoisotopic_Mass is 331.09033112,Topological_Polar_Surface_Area is 165,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 403.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=[N+]([O-])c1cc(CO)cc(OC2OC(CO)C(O)C(O)C2O)c1,
+[NH3+1][C][Branch1][#Branch2][C][C][C][C][C][Branch1][C][O][O][C][=Branch1][C][=O][O-1],[NH3+]C(CCCCC(O)O)C(=O)[O-],4.22,KSOGSUKZGWOZJN-UHFFFAOYSA-N,,,,[NH3+]C(CCCCC(O)O)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][O],NC(=[NH2+])NCCCC([NH3+])C(=O)NO,4.22,IXHTVNGQTIZAFS-UHFFFAOYSA-P,,,,NC(=[NH2+])NCCCC([NH3+])C(=O)NO,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)O,4.22,IBJFXFNHNLSDQN-UHFFFAOYSA-J,,,,CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)O,
+[C][C][NH2+1][C][C][O][C][Branch2][#Branch2][C][O][C][C][Branch2][Ring2][=Branch2][O][C][C][#C][C][=C][C][#C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1][C][Ring1][=N][C][C][S][S][S][C][O][C][Branch1][C][C][C][Branch2][=Branch1][=Branch1][NH2+1][O][C][C][C][Branch1][C][O][C][Branch2][Branch1][C][S][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][I][=C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][Ring1][O][C][C][Ring1][#Branch2][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C][C][Branch1][C][C][O][Ring2][Ring2][Ring1][C][Ring2][=Branch1][#Branch1][O][C][C][Ring2][=Branch1][#C][O][C],CC[NH2+]C1COC(OC2C(OC3C#CC=CC#CC4(O)CC(=O)C(NC(=O)OC)C3C4CCSSSC)OC(C)C([NH2+]OC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC,4.22,IEFDRRFTKHGNOD-UHFFFAOYSA-P,,,,CC[NH2+]C1COC(OC2C(OC3C#CC=CC#CC4(O)CC(=O)C(NC(=O)OC)C3C4CCSSSC)OC(C)C([NH2+]OC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC,
+[C][S][C][C][C][Branch2][O][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C[NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-],4.22,JBOOPHYHBDOFGG-UHFFFAOYSA-M,,,,CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C[NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][C][Ring1][=N],CC1(C)CC(=O)c2c(N)ncnc2C1,4.22,DYPFWRCGECJCBK-UHFFFAOYSA-N,,,,CC1(C)CC(=O)c2c(N)ncnc2C1,
+[NH3+1][C][Branch1][#Branch2][C][C][C][C][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCCC[N+](=O)[O-])C(=O)[O-],4.22,LMSAJWJHQUHKSX-UHFFFAOYSA-N,,,,[NH3+]C(CCCC[N+](=O)[O-])C(=O)[O-],
+[C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O],CN(C(=O)c1ccccc1)C1C(=N)N(Cc2ccccc2)C(=O)NC1=O,4.22,VWUDBZSWMKDFFE-UHFFFAOYSA-N,,,,CN(C(=O)c1ccccc1)C1C(=N)N(Cc2ccccc2)C(=O)NC1=O,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCCCCOS(=O)(=O)[O-],4.22,MOTZDAYCYVMXPC-UHFFFAOYSA-M,4329331.0,This molecule is an organosulfate oxoanion. It has a role as a xenobiotic. It is a conjugate base of a dodecyl hydrogen sulfate.,,CCCCCCCCCCCCOS(=O)(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][=C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring2][=Branch2][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][O][C][Ring2][Ring2][=Branch2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,4.22,GVXWGQLSDZJHFY-UHFFFAOYSA-M,145944484.0,This molecule is a glucosamine oligosaccharide and a monocarboxylic acid anion.,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(C)C(=O)[O-],4.22,DEFJQIDDEAULHB-UHFFFAOYSA-N,601.0,This molecule is a dipeptide.,CHEMBL52461,,
+[N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],Nc1ccc(F)cc1C(=O)[O-],4.22,FPQMGQZTBWIHDN-UHFFFAOYSA-M,6933449.0,"cid is 6933449,compound_name is 5-Fluoroanthranilate,cid_paras is 6933449,Molecular_Weight is 154.12,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 154.03043156,Monoisotopic_Mass is 154.03043156,Topological_Polar_Surface_Area is 66.2,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is -1,Complexity is 157,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1ccc(F)cc1C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],4.23,FXHMHBNRIQVDBN-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],4.23,FXHMHBNRIQVDBN-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,4.23,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[O][C][C][NH1+1][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][O][O],OC1C[NH+]2CCC(O)C2C(O)C1O,4.23,JDVVGAQPNNXQDW-UHFFFAOYSA-O,,,,OC1C[NH+]2CCC(O)C2C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C)C(=O)[O-],4.23,SLQJJFAVWSZLBL-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C)C(=O)[O-],
+[C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][Branch1][C][O][C][Ring2][Ring1][Ring2][Ring1][P][C],CC(CCC(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,4.23,KXGVEGMKQFWNSR-UHFFFAOYSA-M,3748657.0,"cid is 3748657,compound_name is 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate,cid_paras is 3748657,Molecular_Weight is 391.6,XLogP3 is 5.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 391.28483472,Monoisotopic_Mass is 391.28483472,Topological_Polar_Surface_Area is 80.6,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is -1,Complexity is 600,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 10,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(CCC(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2],c1ccc2c(c1)[nH]c1cncnc12,4.23,IADMQABXGAXDPF-UHFFFAOYSA-N,,,,c1ccc2c(c1)[nH]c1cncnc12,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],4.24,QOPDLWISADSAML-UHFFFAOYSA-H,,,,CC(C)CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][C][=Branch1][C][=O][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring2][N][O],CC(=O)NC1C(OC(=O)NCCCOCCOCCOCCCNC(=O)OC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O,4.24,RLNVSMVMMKEUND-UHFFFAOYSA-N,24779680.0,"cid is 24779680,compound_name is Bis-(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxycarbonyl)-4,7,10-trioxa-1,13-tridecanediamine,cid_paras is 24779680,Molecular_Weight is 714.7,XLogP3 is -4.3,Hydrogen_Bond_Donor_Count is 10,Hydrogen_Bond_Acceptor_Count is 17,Rotatable_Bond_Count is 22,Exact_Mass is 714.31709614,Monoisotopic_Mass is 714.31709614,Topological_Polar_Surface_Area is 302,""Unit"":""Ų"",Heavy_Atom_Count is 49,Formal_Charge is 0,Complexity is 936.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 10,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(OC(=O)NCCCOCCOCCOCCCNC(=O)OC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][#Branch1][#Branch1][O][C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Ring2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][N][C][Branch1][C][C][=O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)(C(=O)[O-])OC1C(O)C(O)CO,4.24,NSWYGIPOSHIRHB-UHFFFAOYSA-M,154700477.0,This molecule is major species at pH 7.3 It is a conjugate base of a beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc.,,CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)(C(=O)[O-])OC1C(O)C(O)CO,
+[N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Nc1ccc(Br)cc1C(=O)N1CCCC1Cc1ccccc1Cl,4.24,JEGGWFHNKPRKTO-UHFFFAOYSA-N,24764441.0,"cid is 24764441,compound_name is 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline,cid_paras is 24764441,Molecular_Weight is 393.7,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 392.0291,Monoisotopic_Mass is 392.0291,Topological_Polar_Surface_Area is 46.3,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 422.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL255661,,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],Nc1ccccc1C(=O)[O-],4.24,RWZYAGGXGHYGMB-UHFFFAOYSA-M,5459842.0,"This molecule is an aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an anthranilic acid.",,Nc1ccccc1C(=O)[O-],
+[C][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring1][S],Cn1c(=O)[nH]c2ncc(-c3ccccc3)cc21,4.24,PDYMCBRGMDRAPX-UHFFFAOYSA-N,,,CHEMBL1956634,,
+[C][NH2+1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O],C[NH2+]C1(c2ccccc2Cl)CCCCC1=O,4.24,YQEZLKZALYSWHR-UHFFFAOYSA-O,,,,C[NH2+]C1(c2ccccc2Cl)CCCCC1=O,
+[C][C][=C][C][=C][C][Branch1][=N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][=C],Cc1cccc(C[NH2+]CCS(=O)(=O)[O-])c1,4.24,KFWFDYYSPMOXBY-UHFFFAOYSA-N,,,CHEMBL5181961,,
+[C][C][Branch1][C][C][C][C][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1],CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-],4.25,VUAJOVHRYZLIMC-UHFFFAOYSA-M,,,,CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-],
+[O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],Oc1cccc(Cl)c1,4.25,HORNXRXVQWOLPJ-UHFFFAOYSA-N,7933.0,"This molecule appears as white crystals with an odor of phenol. Sinks in and slowly dissolves in water. (NTP, 1992)",CHEMBL41172,,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-],4.25,OZWKMVRBQXNZKK-UHFFFAOYSA-M,20351642.0,This molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ketorolac. The major species at pH 7.3. It is a monocarboxylic acid anion and an amino-acid anion. It is a conjugate base of a ketorolac.,,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-],
+[C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CCc1ccsc1-c1ccc(O)c(O)c1,4.25,VXLXQOMDQVQQLA-UHFFFAOYSA-N,,,CHEMBL445245,,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-],4.25,CUPHBIQSVXTNRG-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)[O-])C(C)CC,4.26,AMSFXJPGJDVNAI-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)[O-])C(C)CC,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][O][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch2][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O,4.26,GJEWFRMDKPMQEF-UHFFFAOYSA-S,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][S],O=C([O-])c1ccccc1S,4.26,NBOMNTLFRHMDEZ-UHFFFAOYSA-M,135532928.0,This molecule is conjugate base of thiosalicylic acid. It is a conjugate base of a thiosalicylic acid.,,O=C([O-])c1ccccc1S,
+[C][N+1][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O],C[n+]1ccc(Cl)c(CNC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)c1,4.26,FZBNWDIVSYUHIW-UHFFFAOYSA-P,,,,C[n+]1ccc(Cl)c(CNC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)c1,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)[O-])C(C)C,4.26,ARLAEPYJHXNOFG-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)[O-])C(C)C,
+[O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,4.26,XEFQLINVKFYRCS-UHFFFAOYSA-N,5564.0,"This molecule is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has a role as an antibacterial agent, a fungicide, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antimalarial, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a xenobiotic, a persistent organic pollutant and a drug allergen. It is a member of phenols, an aromatic ether, a dichlorobenzene and a member of monochlorobenzenes.",CHEMBL849,,
+[C][C][C][Branch1][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)[O-],4.27,NCXOVKZJFXNTSR-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][C][F][N][=C][Ring1][Branch2][NH1][Ring1][O][=C][Ring2][Ring1][Ring2],COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3[nH]2)c1,4.27,MWHAHELTVGJGFJ-UHFFFAOYSA-N,,,CHEMBL324951,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][N][Ring1][=Branch1],CC([NH3+])C(=O)c1c(C(C)C)nn2ccccc12,4.27,JLKPIOQFGACSJO-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)c1c(C(C)C)nn2ccccc12,
+[C][O][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][N][O],COC1OC(C(O)CO)C(O)C(O)C1O,4.27,GJUAFBSAJCBGRU-UHFFFAOYSA-N,18664777.0,"cid is 18664777,compound_name is (2R,3S,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-6-methoxyoxane-3,4,5-triol,cid_paras is 18664777,Molecular_Weight is 224.21,XLogP3 is -2.7,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 224.08960285,Monoisotopic_Mass is 224.08960285,Topological_Polar_Surface_Area is 120,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 199.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC1OC(C(O)CO)C(O)C(O)C1O,
+[C][=C][C][=C][N][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][Ring1][=N],c1cc2cnc3sccc3c2cn1,4.27,VATAXIZKQYLONB-UHFFFAOYSA-N,,,,c1cc2cnc3sccc3c2cn1,
+[C][S][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CSCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)O,4.27,UXBCCALEGWWXLB-UHFFFAOYSA-N,,,,CSCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][#C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CO)NC(=O)C[NH3+])C(C)O)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,4.28,INXHVXVGOOYFQK-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CO)NC(=O)C[NH3+])C(C)O)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],4.28,NVXFHXIOIBCJGV-UHFFFAOYSA-J,,,,[NH3+]C(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],O=C([O-])C1OC(O)C(O)C(O)C1O,4.28,AEMOLEFTQBMNLQ-UHFFFAOYSA-M,,,,O=C([O-])C1OC(O)C(O)C(O)C1O,
+[O][=C][NH1][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1],O=c1[nH]cnc2sc3c(c12)CCCC3,4.28,NMMOEJUJKIXUQZ-UHFFFAOYSA-N,,,CHEMBL539906,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,4.28,XDRYMKDFEDOLFX-UHFFFAOYSA-P,22956467.0,This molecule is a carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of a pentamidine.,,NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,
+[O][C][C][O][C][Branch2][Branch1][#C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,4.28,LUEWUZLMQUOBSB-UHFFFAOYSA-N,870.0,This molecule is a natural product found in Aloe maculata and Hamamotoa singularis with data available.,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][N][S][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1],C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1,4.28,ZMBDQSBUBMMIRB-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1,
+[C][C][C][Branch1][C][NH3+1][NH2+1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CCC([NH3+])[NH2+]CCCC([NH3+])C(=O)[O-],4.28,BYXRZXFIATYYBX-UHFFFAOYSA-P,,,,CCC([NH3+])[NH2+]CCCC([NH3+])C(=O)[O-],
+[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][Branch1][C][O][C][=C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC1=CC(O)=CC(C)(C)C1(O)C=CC(C)CC(=O)[O-],4.28,MIKBHTIICXINSO-UHFFFAOYSA-M,,,,CC1=CC(O)=CC(C)(C)C1(O)C=CC(C)CC(=O)[O-],
+[C][C][Branch2][#Branch2][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CO)NC(=O)C(CCCC[NH+](C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)[O-],4.28,HPKWMFBMEOIYNA-UHFFFAOYSA-S,,,,CC(NC(=O)C(CO)NC(=O)C(CCCC[NH+](C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)[O-],
+[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],O=C(NCc1ccc(Cl)cc1)C1CC(O)CN1C(=O)c1ccccc1Cl,4.28,POSPLUDREYFAQC-UHFFFAOYSA-N,,,,O=C(NCc1ccc(Cl)cc1)C1CC(O)CN1C(=O)c1ccccc1Cl,
+[C][S+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,4.28,MEFKEPWMEQBLKI-UHFFFAOYSA-O,1079.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL3560400,,
+[C][C][=C][N][Branch2][Ring1][C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][C][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][Ring1][S][=O],Cc1cn(C2CC(O)C3(CO)CC23)c(=O)[nH]c1=O,4.29,NOWRLNPOENZFHP-UHFFFAOYSA-N,,,,Cc1cn(C2CC(O)C3(CO)CC23)c(=O)[nH]c1=O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.29,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.29,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][C][Branch1][N][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][N][Ring1][#Branch1],CC(C=CC(=O)C(=O)[O-])C(=O)CCC1C(=O)CCC2(C)C(=O)CCC12,4.29,YMCUGPRWKJDCIM-UHFFFAOYSA-M,,,,CC(C=CC(=O)C(=O)[O-])C(=O)CCC1C(=O)CCC2(C)C(=O)CCC12,
+[C][C][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCSC1OC(CO)C(O)C(O)C1O,4.29,CHAHFVCHPSPXOE-UHFFFAOYSA-N,,,,CCSC1OC(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-],4.3,JVSBYEDSSRZQGV-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)[O-])C(C)C)C(C)C,4.3,AXICWUYIRPWXAX-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)[O-])C(C)C)C(C)C,
+[C][O][C][=C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],COC=CC([NH3+])C(=O)[O-],4.3,HLOPMQJRUIOMJO-UHFFFAOYSA-N,,,,COC=CC([NH3+])C(=O)[O-],
+[C][N][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O],Cn1c(=O)c2[nH]c(=[NH2+])[nH]c2n(C)c1=O,4.3,ZZESAIGPDOBLKZ-UHFFFAOYSA-O,4739920.0,"cid is 4739920,compound_name is 8-amino-1,3-dimethyl-7H-purin-9-ium-2,6-dione,cid_paras is 4739920,Molecular_Weight is 196.19,XLogP3 is -0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 196.08344958,Monoisotopic_Mass is 196.08344958,Topological_Polar_Surface_Area is 96.6,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 1,Complexity is 294,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cn1c(=O)c2[nH]c(=[NH2+])[nH]c2n(C)c1=O,
+[O][C][C][O][C][Branch1][#C][O][C][C][Branch1][C][O][C][NH2+1][O][C][Ring1][#Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][C][O],OCC1OC(OC2C(O)C[NH2+]OC2CO)C(O)C(O)C1O,4.3,KNRGTOCHUMPQBC-UHFFFAOYSA-O,,,,OCC1OC(OC2C(O)C[NH2+]OC2CO)C(O)C(O)C1O,
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccc(O)cc1)C(=O)[O-],4.3,OUYCCCASQSFEME-UHFFFAOYSA-N,1153.0,"This molecule is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a polar amino acid and an aromatic amino acid. It contains a 4-hydroxybenzyl group. It is functionally related to a propionic acid. It is a conjugate base of a tyrosinium. It is a conjugate acid of a tyrosinate(1-).",CHEMBL108615,,
+[O][=C][N][=C][Branch1][C][S][S][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],O=C1N=C(S)SC1Cc1ccc(C(F)(F)F)cc1,4.3,HBYVUUWMCCSRBI-UHFFFAOYSA-N,,,,O=C1N=C(S)SC1Cc1ccc(C(F)(F)F)cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1,4.3,LPEPZBJOKDYZAD-UHFFFAOYSA-M,3637398.0,"This molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid. It has a role as an antipyretic, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is functionally related to a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate base of a flufenamic acid.",,O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC,4.3,OEEDULINXDPWPU-UHFFFAOYSA-N,18781910.0,"cid is 18781910,compound_name is HexCer 18:0;2O/8:0,cid_paras is 18781910,Molecular_Weight is 589.8,XLogP3 is 7.5,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 26,Exact_Mass is 589.45536797,Monoisotopic_Mass is 589.45536797,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 625.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 7.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC,
+[C][C][Branch2][Ring1][=N][O][C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][C][=Ring1][=C][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(Oc1cc(-n2cnc3ccccc32)sc1C(N)=O)c1ccccc1C(F)(F)F,4.3,SQYKBXHMNBHADB-UHFFFAOYSA-N,,,CHEMBL1689163,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][S][C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring1][P],O=C([O-])c1cccc(CSCc2ccc(Cl)cc2Cl)c1,4.3,HGKCARZTNCHYIF-UHFFFAOYSA-M,,,,O=C([O-])c1cccc(CSCc2ccc(Cl)cc2Cl)c1,
+[C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][N][C][Branch1][=Branch2][S][C][C][C][=Branch1][C][=O][O-1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][Branch2],Cc1ccc(OCCn2c(SCCC(=O)[O-])nc3ccccc32)cc1,4.3,KGCGDYADLNUQIH-UHFFFAOYSA-M,,,,Cc1ccc(OCCn2c(SCCC(=O)[O-])nc3ccccc32)cc1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Ring2][Ring1][Ring2][C][C][=Branch1][C][=O][O-1],COc1ccc2c(c1)cc(CNS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-],4.3,WZHKFPDZEVEAJG-UHFFFAOYSA-M,,,,COc1ccc2c(c1)cc(CNS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=C([O-])C(=O)CS(=O)(=O)[O-],4.3,BUTHMSUEBYPMKJ-UHFFFAOYSA-L,25245217.0,This molecule is an organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a 3-sulfopyruvic acid.,,O=C([O-])C(=O)CS(=O)(=O)[O-],
+[O][C][C][O][C][Branch2][Ring1][Ring2][N][C][Branch1][C][S][=N][N][=C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],OCC1OC(NC(S)=NN=Cc2cccc(Br)c2)C(O)C(O)C1O,4.3,PGBHKZPXJWINSR-UHFFFAOYSA-N,,,,OCC1OC(NC(S)=NN=Cc2cccc(Br)c2)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C1Cc2ccccc2N1C(=O)OCc1ccccc1,4.3,BSOYWTITVKXHLM-UHFFFAOYSA-M,21620025.0,"cid is 21620025,compound_name is 1H-Indole-1,2-dicarboxylic acid, 2,3-dihydro-, 1-(phenylmethyl) ester,cid_paras is 21620025,Molecular_Weight is 296.3,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 296.09228293,Monoisotopic_Mass is 296.09228293,Topological_Polar_Surface_Area is 69.7,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is -1,Complexity is 413.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C1Cc2ccccc2N1C(=O)OCc1ccccc1,
+[C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-],4.3,QJKNQQXLBIFWAL-UHFFFAOYSA-K,,,,CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)[O-])C(C)C,4.3,HBJZMXYXPDKYQJ-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)[O-])C(C)C,
+[O][=C][Branch1][Ring1][C][S][N][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CS)NCCCCCC(=O)Nc1ccccc1,4.3,ICMLRCZXRBTKLJ-UHFFFAOYSA-N,,,CHEMBL178727,,105488.0
+[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O],Cn1c(=O)c2[nH]cnc2n(C)c1=O,4.3,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,2153.0,"This molecule is an odorless white crystalline powder. Odorless. Bitter taste. (NTP, 1992)",CHEMBL190,,
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring1][#C],CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1,4.3,RDKBQXPBHLCILS-UHFFFAOYSA-O,,,,CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][#C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][#C],O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)C2c2cc(Cl)c3c(c2)OCO3)c1,4.3,FYJSIGVCZLLXAT-UHFFFAOYSA-M,,,,O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)C2c2cc(Cl)c3c(c2)OCO3)c1,
+[NH2+1][=C][Branch1][Ring1][N][=O][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH2+]=C(N=O)NCCC([NH3+])C(=O)[O-],4.3,VUTIOFDSKYVHTM-UHFFFAOYSA-O,,,,[NH2+]=C(N=O)NCCC([NH3+])C(=O)[O-],
+[O][C][C][O][C][Branch2][Ring1][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,4.3,SYKYBMOFPMXDRQ-UHFFFAOYSA-N,,,,OCC1OC(SC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CC(C)(C)c1ccc(O)c(O)c1,4.3,XESZUVZBAMCAEJ-UHFFFAOYSA-N,7381.0,This molecule is a natural product found in Mangifera indica with data available.,CHEMBL220845,,137983.0
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring2][Ring1][C],O=C([O-])c1cc(O)c(O)c(Oc2cccc([N+](=O)[O-])c2)c1,4.3,GEHZMCJZQSUKMY-UHFFFAOYSA-M,,,,O=C([O-])c1cc(O)c(O)c(Oc2cccc([N+](=O)[O-])c2)c1,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][=N][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][Ring1][=C][=S],CC(C)CN1C(=O)C(=Cc2ccc(O)cc2)SC1=S,4.3,GPURHDUTZUYAFI-UHFFFAOYSA-N,,,,CC(C)CN1C(=O)C(=Cc2ccc(O)cc2)SC1=S,
+[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][=N][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][Ring1][=C][=S],CCC(C)N1C(=O)C(=Cc2ccc(O)cc2)SC1=S,4.3,REONZIRLQDMCHL-UHFFFAOYSA-N,,,,CCC(C)N1C(=O)C(=Cc2ccc(O)cc2)SC1=S,
+[N][=C][N][C][=Branch1][C][=O][C][=Branch1][=N][=C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][=C],N=C1NC(=O)C(=Cc2ccc(N)cc2)S1,4.3,QXOIZYPBCJHYLN-UHFFFAOYSA-N,141991257.0,"cid is 141991257,compound_name is (5Z)-5-[(4-aminophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one,cid_paras is 141991257,Molecular_Weight is 219.27,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 219.04663309,Monoisotopic_Mass is 219.04663309,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 319,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,N=C1NC(=O)C(=Cc2ccc(N)cc2)S1,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],4.3,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-],4.3,AOTVXESYFDVNNF-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-],4.3,AXOVVKHMLAASJO-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][S][Ring1][Branch1],O=C([O-])Cc1cccs1,4.31,SMJRBWINMFUUDS-UHFFFAOYSA-M,5460996.0,This molecule is a member of thiophenes. It is a conjugate base of a 2-thienylacetic acid.,,O=C([O-])Cc1cccs1,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C([NH3+])C(=O)NC(C(=O)[O-])C(C)C,4.31,BCXBIONYYJCSDF-UHFFFAOYSA-N,7408133.0,This molecule is a natural product found in Paraburkholderia with data available.,,CCC(C)C([NH3+])C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)[O-])C(C)CC,4.31,RQXXEHMXKZKSHQ-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)[O-])C(C)CC,
+[C][C][C][N][C][=N][C][Branch1][C][N][=C][Branch1][=N][C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][=C],CCCNc1nc(N)c(C(O)c2ccncc2)s1,4.31,BXEMNRLMWZTMHE-UHFFFAOYSA-N,,,,CCCNc1nc(N)c(C(O)c2ccncc2)s1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=N][C][C][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(C=N)CCC(N)=O,4.31,ULFUAWXYVJGOOG-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(C=N)CCC(N)=O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=N][C][C][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(C=N)CCC(N)=O,4.31,HTNLWYGKDWMMEQ-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(C=N)CCC(N)=O,
+[N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring1][=N],Nc1nc2ccc(C(F)(F)F)cc2s1,4.31,WEDYEBJLWMPPOK-UHFFFAOYSA-N,,,CHEMBL442384,,55377.0
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],CC[NH+](CC)CCNS(=O)(=O)Cc1ccc(C)cc1,4.31,LLYDBPSCQPGQNQ-UHFFFAOYSA-O,,,,CC[NH+](CC)CCNS(=O)(=O)Cc1ccc(C)cc1,
+[C][O][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C][Ring1][=C][Ring2][Ring1][#Branch2],COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC21,4.31,WZOZEZRFJCJXNZ-UHFFFAOYSA-M,475319.0,"This molecule is a cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.",,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC21,
+[O][=C][Branch2][Ring1][Ring2][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C(CCCc1ccc2c(c1)CCCC2)NC1OC(CO)C(O)C(O)C1O,4.31,XAFXSLABZKEYPA-UHFFFAOYSA-N,,,,O=C(CCCc1ccc2c(c1)CCCC2)NC1OC(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(=O)[O-],4.31,VQEHBWVQRMIFCL-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(=O)[O-],
+[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)C(NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-])C(C)O,4.31,CROGYGMZNBTSJS-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)C(NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-])C(C)O,4.31,CROGYGMZNBTSJS-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-])C(C)O,
+[O][C][C][O][C][Branch2][#Branch1][Ring2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Ring2][Ring2][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,4.32,FTNIPWXXIGNQQF-UHFFFAOYSA-N,3710145.0,This molecule is an oligosaccharide.,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],COC1OC(C)C(O)C(O)C1O,4.32,OHWCAVRRXKJCRB-UHFFFAOYSA-N,242517.0,This molecule is a natural product found in Rhododendron japonicum with data available.,,COC1OC(C)C(O)C(O)C1O,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,4.32,AXOIZCJOOAYSMI-UHFFFAOYSA-N,5314.0,"This molecule is a quaternary ammonium ion that is the bis-choline ester of succinic acid. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is a quaternary ammonium ion and a succinate ester.",CHEMBL703,,
+[N][C][=N][C][=N][C][C][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=N][NH1][C][Ring2][Ring1][C][=Ring1][=C],Nc1ncnc2c(C3OC(CO)C(O)C3O)n[nH]c12,4.32,KBHMEHLJSZMEMI-UHFFFAOYSA-N,,,CHEMBL273712,,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CCC(C)C([NH3+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C)C(C)C,4.32,WTHRVIDUTIXRTI-UHFFFAOYSA-N,,,,CCC(C)C([NH3+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C)C(C)C,
+[C][S][C][C][C][Branch2][S][Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCSC)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-],4.32,JXHMWHJCSYKQBG-UHFFFAOYSA-H,,,,CSCCC(NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCSC)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-],
+[C][N][C][Branch1][Ring1][N][C][=NH1+1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CNC(NC)=[NH+]CCCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],4.32,YHZZXKIAMZGRAI-UHFFFAOYSA-Q,,,,CNC(NC)=[NH+]CCCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-],4.32,WSDLSKSIWYFIHA-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-],
+[C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Ring1][#Branch2][=O],CC1=CC(=O)C(C(C)C)=CC1=O,4.32,KEQHJBNSCLWCAE-UHFFFAOYSA-N,10281.0,"These molecules is a member of the class of 1,4-benzoquinones that is 1,4-bezoquinone in which the hydrogens at positions 2 and 5 are replaced by methyl and isopropyl groups, respectively. It is a natural compound isolated from Nigella sativa which has demonstrated promising chemotherapeutic activity. It has a role as an anti-inflammatory agent, an antioxidant, an adjuvant, an antineoplastic agent, a cardioprotective agent, an antidepressant and a plant metabolite.",CHEMBL1672002,,
+[C][=C][N][=C][C][Branch1][#C][N][C][=N][C][=N][N][C][=C][C][=C][Ring1][=Branch2][Ring1][Branch1][=C][Ring1][S],c1cncc(Nc2ncnn3cccc23)c1,4.32,KTWGHBNFKBORPM-UHFFFAOYSA-N,,,CHEMBL3326654,,426341.0
+[N][=C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][#Branch2][=C][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C][S][Ring2][Ring1][Branch1],N=C1NC(=O)C(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1,4.33,JLRKRQCTYQGDKJ-UHFFFAOYSA-M,,,,N=C1NC(=O)C(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1,
+[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][NH1][C][Branch1][C][Br][=C][Branch1][C][Br][C][=Ring1][#Branch1][Br],Oc1c(Cl)cc(Cl)cc1-c1[nH]c(Br)c(Br)c1Br,4.33,KMUJMUQZYHMNDR-UHFFFAOYSA-N,,,CHEMBL1738810,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#C][O][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][P][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(OC(C)C([NH3+])C(=O)[O-])OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,4.33,VWNOCGQJSBAAFO-UHFFFAOYSA-N,,,,CC(=O)NC1C(OC(C)C([NH3+])C(=O)[O-])OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,
+[O][=C][Branch2][Ring2][Ring2][N][C][C][=C][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][F][C][Ring1][#Branch2][O][C][=Branch1][C][=O][N][=Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccn(C2OC(CO)C(O)C(F)C2O)c(=O)n1)c1ccccc1,4.33,PUCZITRLESUWFB-UHFFFAOYSA-N,24813007.0,"cid is 24813007,compound_name is 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1H)-one,cid_paras is 24813007,Molecular_Weight is 379.3,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 379.11796346,Monoisotopic_Mass is 379.11796346,Topological_Polar_Surface_Area is 132,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 636.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(Nc1ccn(C2OC(CO)C(O)C(F)C2O)c(=O)n1)c1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NCC(=O)[O-],4.33,OKJXNZMERAHATI-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NCC(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CO)C(N)=O,4.33,XFCLSSFDJIOGPO-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CO)C(N)=O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring2][Ring1],O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)C2c2cccc(C(F)(F)F)c2)c1,4.33,MUBQJGQKNOXGPU-UHFFFAOYSA-M,,,,O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)C2c2cccc(C(F)(F)F)c2)c1,
+[O][=C][Branch1][C][O-1][C][S][C][=C][C][Branch2][Ring1][=Branch1][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][Cl],O=C([O-])c1sc2cc(-n3c(S)nnc3-c3ccc(F)cc3)ccc2c1Cl,4.33,PNSKQUARDFXFAX-UHFFFAOYSA-M,,,,O=C([O-])c1sc2cc(-n3c(S)nnc3-c3ccc(F)cc3)ccc2c1Cl,
+[C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][Branch1][C][O][C][Ring2][Ring1][Ring2][Ring1][P][C],CC(CCC(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,4.34,KXGVEGMKQFWNSR-UHFFFAOYSA-M,3748657.0,"cid is 3748657,compound_name is 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate,cid_paras is 3748657,Molecular_Weight is 391.6,XLogP3 is 5.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 391.28483472,Monoisotopic_Mass is 391.28483472,Topological_Polar_Surface_Area is 80.6,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is -1,Complexity is 600,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 10,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(CCC(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)[O-])C(C)O,4.34,JSKGARXCUQRMQY-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)[O-])C(C)O,
+[C][C][=Branch1][C][=O][S][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CC(=O)SCC[N+](C)(C)C,4.34,GFFIJCYHQYHUHB-UHFFFAOYSA-N,,,CHEMBL1231076,,
+[C][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CO)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)O,4.34,XXDJPGDIUKPDKS-UHFFFAOYSA-M,,,,CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CO)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)O,
+[C][=C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][#C][C][=C][C][Branch1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch2][O][=C][Ring1][P],C=CCc1ccc(O)c(-c2cc(C=CC)ccc2O)c1,4.34,TZZHXSCUEXHTDY-UHFFFAOYSA-N,,,,C=CCc1ccc(O)c(-c2cc(C=CC)ccc2O)c1,
+[C][C][C][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][NH2+1][C][Branch1][C][O][C][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(NC(=O)C(CCCCNC(C)=O)NC(=O)C(C)NC(=O)CNC(=O)C[NH2+]C(O)C(CCCCNC(C)=O)NC(=O)C[NH3+])C(=O)[O-],4.34,AFSMDQBIEKXBNG-UHFFFAOYSA-O,,,,CCC(NC(=O)C(CCCCNC(C)=O)NC(=O)C(C)NC(=O)CNC(=O)C[NH2+]C(O)C(CCCCNC(C)=O)NC(=O)C[NH3+])C(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][Branch2],COc1cc2c(c(OC)c1OC)C1=CCC(=O)C(=O)C=C1C(NC(C)=O)CC2,4.34,JAKNDNHEWLLOJN-UHFFFAOYSA-N,,,,COc1cc2c(c(OC)c1OC)C1=CCC(=O)C(=O)C=C1C(NC(C)=O)CC2,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2[nH]c(-c3ccc[nH]c3=O)nc2c1,4.35,PUOKYJMONGPAIM-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3ccc[nH]c3=O)nc2c1,
+[C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],COc1ccc(C(=O)[O-])cc1,4.35,ZEYHEAKUIGZSGI-UHFFFAOYSA-M,3783514.0,This molecule is a methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid. It has a role as a plant metabolite. It is functionally related to a benzoate. It is a conjugate base of a 4-methoxybenzoic acid.,,COc1ccc(C(=O)[O-])cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O],CCC(C)C(NC(=O)C(C)NC(=O)C([NH3+])CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)CO,4.35,GIGCBSWJCKWABN-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(C)NC(=O)C([NH3+])CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)CO,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(C)NC(=O)C([NH3+])CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-],4.35,NSZJXSMPGXGNJX-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(C)NC(=O)C([NH3+])CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(NC(=O)C([NH3+])CC(=O)[O-])C(C)CC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-],4.35,BWBQWGBCGXDRJG-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(NC(=O)C([NH3+])CC(=O)[O-])C(C)CC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-],
+[O][C][=C][C][=C][Branch1][P][C][=N][NH1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring1][S],Oc1ccc(-c2n[nH]c3cc(O)ccc23)cc1,4.35,MUAYFXCYAHFDBS-UHFFFAOYSA-N,,,CHEMBL2042885,,353912.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][=N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][O][C][=C][Ring1][S],NS(=O)(=O)c1ccc(N=Nc2ccc(=O)[nH]c2O)cc1,4.35,NVVKOBSVOCFOEN-UHFFFAOYSA-N,,,CHEMBL1320799,,240577.0
+[N][C][=Branch1][C][=O][C][C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],NC(=O)CCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-],4.35,WEEGHHPAVMLZFL-UHFFFAOYSA-N,,,,NC(=O)CCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],Nc1ccccc1C(=O)[O-],4.35,RWZYAGGXGHYGMB-UHFFFAOYSA-M,5459842.0,"This molecule is an aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an anthranilic acid.",,Nc1ccccc1C(=O)[O-],
+[O][C][Branch1][Branch2][C][NH2+1][C][C][C][Ring1][Ring1][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],OC(C[NH2+]C1CC1)COc1cccc2ccccc12,4.36,LMEZUTYMYAZGBY-UHFFFAOYSA-O,,,,OC(C[NH2+]C1CC1)COc1cccc2ccccc12,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Branch2][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O],CSCCC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O,4.36,GWRQPRIWVLNCEH-UHFFFAOYSA-O,,,,CSCCC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O,
+[N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Nc1ncccc1OCc1cccc2ccccc12,4.36,SZANYTFSQVBOBA-UHFFFAOYSA-N,,,CHEMBL195393,,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2],O=C([O-])C1=CC(O)C(O)C(O)C1,4.36,JXOHGGNKMLTUBP-UHFFFAOYSA-M,21872888.0,"cid is 21872888,compound_name is 3,4,5-Trihydroxycyclohexene-1-carboxylate,cid_paras is 21872888,Molecular_Weight is 173.14,XLogP3 is -1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 173.04499838,Monoisotopic_Mass is 173.04499838,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 216.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C1=CC(O)C(O)C(O)C1,
+[NH3+1][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],4.36,HNDVDQJCIGZPNO-UHFFFAOYSA-N,773.0,"This molecule is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).",,[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)O)C(C)C,4.36,UIADPOACMNBWAD-UHFFFAOYSA-S,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)O)C(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)C,4.36,OQNPXLWWWIIVJD-UHFFFAOYSA-K,,,,CC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)C,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CNC(=O)C(=O)[O-],4.36,BIMZLRFONYSTPT-UHFFFAOYSA-L,,,,O=C([O-])CNC(=O)C(=O)[O-],
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][C][=N][Ring1][#C],Oc1ccccc1CNc1cc(NCc2ccccc2O)ncn1,4.36,XTLGIBKGPXLOFA-UHFFFAOYSA-N,,,,Oc1ccccc1CNc1cc(NCc2ccccc2O)ncn1,
+[N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=S)Nc1ccccc1,4.37,FULZLIGZKMKICU-UHFFFAOYSA-N,676454.0,"Needle-like crystals. Used in the manufacture of rodenticides and in medical genetics. (EPA, 1998)",CHEMBL263376,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1,4.37,JZFPYUNJRRFVQU-UHFFFAOYSA-M,6927361.0,"cid is 6927361,compound_name is 2-[3-(Trifluoromethyl)anilino]pyridine-3-carboxylate,cid_paras is 6927361,Molecular_Weight is 281.21,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 281.05378699,Monoisotopic_Mass is 281.05378699,Topological_Polar_Surface_Area is 65,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1,Complexity is 344,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(O)C1O,4.37,HOVAGTYPODGVJG-UHFFFAOYSA-N,2108.0,This molecule is a natural product found in Mazzaella membranacea with data available.,,COC1OC(CO)C(O)C(O)C1O,
+[C][S+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,4.37,MEFKEPWMEQBLKI-UHFFFAOYSA-O,1079.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL3560400,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][Ring2][N][=C][=S][=C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=S(=O)([O-])c1cc(N=C=S)ccc1C=Cc1ccc(N=C=S)cc1S(=O)(=O)[O-],4.37,YSCNMFDFYJUPEF-UHFFFAOYSA-L,,,,O=S(=O)([O-])c1cc(N=C=S)ccc1C=Cc1ccc(N=C=S)cc1S(=O)(=O)[O-],
+[C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][O][Ring1][N],CC1(C)Cc2cccc(CO)c2O1,4.37,LKFXMRFTJVYQMT-UHFFFAOYSA-N,,,CHEMBL4226715,,
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],Fc1ccccc1Nc1ncnc2[nH]ncc12,4.37,MEYYGZBRFGDWPZ-UHFFFAOYSA-N,,,CHEMBL2315560,,375455.0
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C([NH3+])C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)[O-])C(C)C,4.37,VWLCELFMXORXNP-UHFFFAOYSA-N,,,,CCC(C)C([NH3+])C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)[O-])C(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(CC(=O)[O-])cc1)NC(C)=O)C(=O)[O-],4.38,VGUWABWDFSPZNX-UHFFFAOYSA-J,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(CC(=O)[O-])cc1)NC(C)=O)C(=O)[O-],
+[C][N+1][=C][N][=C][Branch1][C][N][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][#Branch2],C[n+]1cnc(N)c2[nH]cnc21,4.38,YLIQVEPMZVVUEK-UHFFFAOYSA-O,,,,C[n+]1cnc(N)c2[nH]cnc21,
+[N][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N][C][Ring1][O][=C][Ring1][#C],Nc1ccc2cc3ccc(N)cc3nc2c1,4.38,WDVSHHCDHLJJJR-UHFFFAOYSA-N,7099.0,"This molecule is an aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds. It has a role as an antiseptic drug, a carcinogenic agent, an antibacterial agent, a chromophore and an intercalator. It is a conjugate base of a This molecule(1+).",CHEMBL55400,,
+[C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][NH1][C][=N][C][Ring1][Branch1][=N][Ring1][#C],c1nc(N2CCOCC2)c2[nH]cnc2n1,4.38,MEOMXKNIFWDDGZ-UHFFFAOYSA-N,,,CHEMBL271138,,
+[O][=C][Branch1][Branch2][N][C][B][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],O=C(NCB(O)O)c1ccccc1Cl,4.38,LXIUYRUEMMFAQV-UHFFFAOYSA-N,,,CHEMBL2035289,,352627.0
+[C][C][S][C][=N][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2],CCSc1nc(C)nc(N)n1,4.38,PJQMCVIFTDRXNT-UHFFFAOYSA-N,,,CHEMBL1834390,,335598.0
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1],CC(C)(CO)C(O)C(=O)[O-],4.38,OTOIIPJYVQJATP-UHFFFAOYSA-M,5289105.0,This molecule is a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-pantoic acid.,,CC(C)(CO)C(O)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)C,4.38,YTKZCVYIGVGKHJ-UHFFFAOYSA-L,,,,CCC(C)C([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)C,
+[O][=C][NH1][C][=C][C][=C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][=C],O=c1[nH]ccc2cc(-c3ccccc3CO)ccc12,4.38,UYPQNXCIONEUFC-UHFFFAOYSA-N,,,,O=c1[nH]ccc2cc(-c3ccccc3CO)ccc12,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][Branch1][C][N][=O],CC(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)NC(C=O)CCC(N)=O,4.38,ISUIELRVQNZKDX-UHFFFAOYSA-L,,,,CC(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)NC(C=O)CCC(N)=O,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCC(=O)[O-],4.38,GHVNFZFCNZKVNT-UHFFFAOYSA-M,4678093.0,"This molecule is a fatty acid anion 10:0 that is the conjugate base of decanoic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a medium-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 10:0 and an omega-methyl-medium-chain fatty acid anion. It is a conjugate base of a decanoic acid.",,CCCCCCCCCC(=O)[O-],
+[C][N][C][C][C][=C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch2][=O],CN1CCC=CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O,4.38,UIQMIQCVIZUPCD-UHFFFAOYSA-N,,,,CN1CCC=CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O,
+[C][=C][C][N][=C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][S][Ring1][=N],C=CCN=C1NN=C(c2ccc(Cl)cc2)CS1,4.39,BKIKLVNBFSQWGA-UHFFFAOYSA-N,,,,C=CCN=C1NN=C(c2ccc(Cl)cc2)CS1,
+[C][C][C][C][N][C][Branch1][S][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch1],CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc21,4.39,PPFZLLAIQRZNJE-UHFFFAOYSA-N,,,CHEMBL113194,,
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,4.39,MQPXOVRKKPPKFZ-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[C][O][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2],COc1ccc(C[NH3+])cc1,4.39,IDPURXSQCKYKIJ-UHFFFAOYSA-O,6931762.0,"cid is 6931762,compound_name is (4-Methoxyphenyl)methylazanium,cid_paras is 6931762,Molecular_Weight is 138.19,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 138.091889006,Monoisotopic_Mass is 138.091889006,Topological_Polar_Surface_Area is 36.9,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 1,Complexity is 87.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(C[NH3+])cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,4.39,HLBWKQVFXKUEOJ-UHFFFAOYSA-K,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,
+[N][C][NH1][N][=C][C][=C][C][Branch1][C][Br][=C][C][=Ring1][#Branch2][Ring1][#Branch1],Nc1[nH]nc2ccc(Br)cc12,4.39,OMPYFDJVSAMSMA-UHFFFAOYSA-N,,,CHEMBL465091,,177138.0
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O],CC(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)NC(CO)C(=O)NC(CO)CCC(N)=O)C(C)O,4.39,KCJGBQVFNXUOCD-UHFFFAOYSA-N,,,,CC(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)NC(CO)C(=O)NC(CO)CCC(N)=O)C(C)O,
+[C][C][N][C][NH1][C][=C][C][NH1][C][Branch1][Ring1][N][C][=N][C][=Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][NH1+1][=Ring1][S],CCNc1[nH]c2cc3[nH]c(NC)nc3cc2c(=O)[nH+]1,4.39,SJNDGKATIKMROA-UHFFFAOYSA-O,,,,CCNc1[nH]c2cc3[nH]c(NC)nc3cc2c(=O)[nH+]1,
+[C][O][C][=C][C][=C][Branch1][#C][C][Branch1][C][C][C][C][S][C][=Branch1][C][=NH2+1][N][Ring1][Branch2][C][=C][Ring1][=C],COc1ccc(C2(C)CCSC(=[NH2+])N2)cc1,4.39,VKHSIJFRPDEMHV-UHFFFAOYSA-O,,,,COc1ccc(C2(C)CCSC(=[NH2+])N2)cc1,
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(O)C([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-],4.39,SZUPQFNKJLBZJO-UHFFFAOYSA-N,,,,CC(O)C([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-],
+[C][C][Branch1][C][C][C][Branch2][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch2][#Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C[NH3+])C(C)O)C(C)O)C(=O)NCC(=O)[O-],4.4,XHMGJRHUTJLCIE-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C[NH3+])C(C)O)C(C)O)C(=O)NCC(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1,4.4,URJKRCBBKTXOHS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1,
+[C][O][C][=C][N][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=N][=C][Ring1][#C][=C][Ring2][Ring1][Branch1],COc1cncc(-c2cccc(CNc3ccc[nH]c3=N)c2)c1,4.4,PGAWZMRRCVSRIM-UHFFFAOYSA-N,11500493.0,"cid is 11500493,compound_name is N~3~-[3-(5-Methoxypyridin-3-Yl)benzyl]pyridine-2,3-Diamine,cid_paras is 11500493,Molecular_Weight is 306.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 306.14806121,Monoisotopic_Mass is 306.14806121,Topological_Polar_Surface_Area is 73.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 354,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL220396,,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,4.4,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[NH3+1][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Cl],[NH3+]CCOc1c(Cl)cc(C(=O)[O-])cc1Cl,4.4,BCUWXCINVFOVDJ-UHFFFAOYSA-N,,,CHEMBL401484,,157598.0
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Branch1][=Branch2][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,4.4,OZKRNHSSPAXWOX-UHFFFAOYSA-M,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[O][=C][C][C][Branch2][Ring1][Branch2][C][=N][O][C][C][O][N][=C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2],O=C1CC(C=NOCCON=Cc2cccc(C(=O)[O-])c2)=NC(=O)N1,4.4,RHTWLDGENNHBCW-UHFFFAOYSA-M,,,,O=C1CC(C=NOCCON=Cc2cccc(C(=O)[O-])c2)=NC(=O)N1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=O][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C)C=O)C(C)O,4.4,KVWPNUJRFJQQRA-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C)C=O)C(C)O,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CO)C(=O)[O-],4.4,DDSIPVDDYZIDKN-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CO)C(=O)[O-],
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][N],CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21,4.4,APIXJSLKIYYUKG-UHFFFAOYSA-N,3758.0,This molecule is a 3-isobutyl-1-methylxanthine. It is functionally related to a 9H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-7H-xanthine.,CHEMBL275084,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-],4.4,RTDOERKPSJRWDE-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][=C][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-],4.4,DAKLGJOSIXRSOE-UHFFFAOYSA-F,,,,CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-],
+[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][Ring2][Ring1][Ring1],COc1cc(Cl)c(O)c(C2OC(CO)C(O)C(O)C2O)c1,4.4,MBLREHINSXJTTD-UHFFFAOYSA-N,,,,COc1cc(Cl)c(O)c(C2OC(CO)C(O)C(O)C2O)c1,
+[C][O][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],COC(=O)c1c[nH]c2ncccc12,4.4,XYRUNIAHPKBUJT-UHFFFAOYSA-N,,,CHEMBL2391621,,387238.0
+[NH3+1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O],[NH3+]Cc1cccc(-n2cccc2)c1,4.4,XLBYUDUEHVKUKQ-UHFFFAOYSA-O,,,,[NH3+]Cc1cccc(-n2cccc2)c1,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC[NH+](CC)CCNS(=O)(=O)Cc1ccc(F)cc1,4.4,UKOZIEJMLUYTMK-UHFFFAOYSA-O,,,,CC[NH+](CC)CCNS(=O)(=O)Cc1ccc(F)cc1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][C][Branch1][C][O][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC(C(=O)[O-])[NH+]1C(O)CCC1C(=O)[O-],4.4,LQRXYYHMBLBOLF-UHFFFAOYSA-N,,,,NC(=[NH2+])NCCCC(C(=O)[O-])[NH+]1C(O)CCC1C(=O)[O-],
+[O][B][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OB(O)CCc1ccccc1,4.4,VPRUMANMDWQMNF-UHFFFAOYSA-N,,,CHEMBL20461,,
+[O][=C][CH0][CH0][N][Branch2][Ring1][#Branch2][CH0][O][CH0][Branch1][Ring1][CH0][O-1][CH0][O][V+9][=Branch1][C][=O][=Branch1][C][=O][=Branch1][C][=O][O][CH0][Ring1][Branch2][Ring1][=N][C][=Branch1][C][=O][N-1][Ring2][Ring1][Ring2],O=c1[c][c]n([C]2O[C]([C][O-])[C]3O[V+9](=O)(=O)(=O)O[C]32)c(=O)[n-]1,4.4,HUNXXPJKSBXBEU-UHFFFAOYSA-M,,,,O=c1[c][c]n([C]2O[C]([C][O-])[C]3O[V+9](=O)(=O)(=O)O[C]32)c(=O)[n-]1,
+[C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][N+1][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1],CC(=O)NC(Cc1ccc(C(N)=[NH2+])cc1)C(=O)NC(C(=O)NC(CO)Cc1ccc[n+](C)c1)C1CCCCC1,4.4,SUUCHOWMGQIHBE-UHFFFAOYSA-P,,,,CC(=O)NC(Cc1ccc(C(N)=[NH2+])cc1)C(=O)NC(C(=O)NC(CO)Cc1ccc[n+](C)c1)C1CCCCC1,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],O=C([O-])CCCCCCCCC(=O)[O-],4.41,CXMXRPHRNRROMY-UHFFFAOYSA-L,1549016.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid dianion and a sebacate. It is a conjugate base of a sebacic acid.,,O=C([O-])CCCCCCCCC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],O=C([O-])CCCCCCCCC(=O)[O-],4.41,CXMXRPHRNRROMY-UHFFFAOYSA-L,1549016.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid dianion and a sebacate. It is a conjugate base of a sebacic acid.,,O=C([O-])CCCCCCCCC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=C([O-])C(=O)N(c1ccccc1C(=O)[O-])c1cccc2ccccc12,4.41,WQWCUHJIERBOSM-UHFFFAOYSA-L,,,,O=C([O-])C(=O)N(c1ccccc1C(=O)[O-])c1cccc2ccccc12,
+[NH3+1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=N][C][=C][Ring1][O][Ring1][=Branch1],[NH3+]CCNS(=O)(=O)c1ccc(Cl)c2ccncc12,4.41,OGKYMFFYOWUTKV-UHFFFAOYSA-O,,,,[NH3+]CCNS(=O)(=O)c1ccc(Cl)c2ccncc12,
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccc(O)cc1)C(=O)[O-],4.41,OUYCCCASQSFEME-UHFFFAOYSA-N,1153.0,"This molecule is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a polar amino acid and an aromatic amino acid. It contains a 4-hydroxybenzyl group. It is functionally related to a propionic acid. It is a conjugate base of a tyrosinium. It is a conjugate acid of a tyrosinate(1-).",CHEMBL108615,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(N)=O)C(=O)[O-],4.41,JLLJNCYWVMBOMK-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(N)=O)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][P][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)NC(CC(N)=O)C(=O)[O-],4.41,XZTBZCFCVOMUDS-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)NC(CC(N)=O)C(=O)[O-],
+[N][C][=C][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][Ring1][O][=N][Ring1][#C],Nc1ccc2cc(-c3ccsc3)ccc2n1,4.41,SKHMHSCEONTQTF-UHFFFAOYSA-N,,,CHEMBL1821801,,333139.0
+[Cl][C][=C][C][Branch1][C][Cl][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][#Branch2],Clc1cc(Cl)c2nn[nH]c2c1,4.41,JIEIAVACOCLACU-UHFFFAOYSA-N,,,,Clc1cc(Cl)c2nn[nH]c2c1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=N][C][C][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(C=N)CCC(N)=O,4.41,HTNLWYGKDWMMEQ-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(C=N)CCC(N)=O,
+[C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,4.41,HCZKYJDFEPMADG-UHFFFAOYSA-N,4534.0,"This molecule is a tetrol that is butane which is substituted at positions 2 and 3 by 3,4-dihydroxybenzyl groups. Masoprocol, the meso-form found in the leaves of the creosote bush (Larrea divaricata), is a potent lipoxygenase inhibitor. It has a role as an antioxidant, a plant metabolite, a ferroptosis inhibitor and a geroprotector. It is a member of catechols, a tetrol and a lignan.",CHEMBL52,,1327.0
+[C][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(CS)C(=O)N1CCCC1C(=O)[O-],4.41,FAKRSMQSSFJEIM-UHFFFAOYSA-M,,,,CC(CS)C(=O)N1CCCC1C(=O)[O-],
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][NH2+1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],O=S(=O)([O-])CC[NH2+]Cc1cccc(Cl)c1,4.41,YIFAENIIGITJQU-UHFFFAOYSA-N,18439273.0,"cid is 18439273,compound_name is 2-[(3-Chlorobenzyl)amino]ethanesulfonic Acid,cid_paras is 18439273,Molecular_Weight is 249.72,XLogP3 is -1.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 249.0226421,Monoisotopic_Mass is 249.0226421,Topological_Polar_Surface_Area is 74.8,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0.0,Complexity is 276.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",CHEMBL5173169,,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Ring1][S][=O],NC(=[NH2+])NCCCC1NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C([NH3+])CSSCC(C(=O)NCC(=O)[O-])NC1=O,4.41,DVIDAVXQSLGAQG-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC1NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C([NH3+])CSSCC(C(=O)NCC(=O)[O-])NC1=O,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(=O)C(=O)[O-],4.41,KPGXRSRHYNQIFN-UHFFFAOYSA-L,164533.0,"This molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a geroprotector. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).",,O=C([O-])CCC(=O)C(=O)[O-],
+[C][NH1+1][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],C[NH+](C)CC(O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1,4.42,ZVSBKYYVBCKDBO-UHFFFAOYSA-O,,,,C[NH+](C)CC(O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1,
+[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][Ring1][=C],Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1,4.42,CIUUIPMOFZIWIZ-UHFFFAOYSA-N,135413497.0,"This molecule is a member of pyrimidines., This molecule is an oral immunostimulant that causes the body to produce interferon and other substances.",CHEMBL37387,,
+[O][=C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C1OC(C(O)CO)C(O)C1O,4.42,SXZYCXMUPBBULW-UHFFFAOYSA-N,608.0,This molecule is a gamma-lactone.,,O=C1OC(C(O)CO)C(O)C1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)[O-],4.42,VPKHOUGDFHHZKB-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)[O-],
+[NH2+1][=C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][C][N][Ring2][Ring1][Branch1][Ring1][=Branch1],[NH2+]=C1NC(c2ccccc2)(c2ccccc2)C2=NCCCN12,4.42,UFWSJOVQEPTPNE-UHFFFAOYSA-O,,,,[NH2+]=C1NC(c2ccccc2)(c2ccccc2)C2=NCCCN12,
+[N][#C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],N#Cc1cc2ccc(O)cc2oc1=O,4.42,IJQYTHQDUDCJEQ-UHFFFAOYSA-N,,,CHEMBL150302,,91291.0
+[C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1],CN(C(=O)CCc1cc2ccccc2nc1N)C1CCCCC1,4.42,GRFOHUBBUMAJMM-UHFFFAOYSA-N,,,CHEMBL1821809,,333147.0
+[Cl][C][=C][N][=C][C][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][=N][Ring1][O],Clc1cncc(-c2nnc[nH]2)n1,4.42,KOARCKONUFDYQJ-UHFFFAOYSA-N,,,CHEMBL3099705,,399544.0
+[C][NH1+1][Branch1][C][C][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[NH+](C)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,4.42,SLNWRDWGFHZRAQ-UHFFFAOYSA-O,,,,C[NH+](C)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][C][C][Ring1][=Branch1],CNC(=O)c1ccccc1OC1CCOCC1,4.42,WZBIMVSWUWZIHN-UHFFFAOYSA-N,,,CHEMBL3110243,,401327.0
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-],4.43,QPVKQKSDPNAEAE-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-],
+[C][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,4.43,BYPFEZZEUUWMEJ-UHFFFAOYSA-N,4740.0,"This molecule is a xanthine derivative that decreases the viscosity of blood and is used to treat symptoms of intermittent claudication due to peripheral vascular disease. This molecule has not been associated with serum enzyme elevations during therapy, but in several isolated case reports has been linked to clinically apparent liver injury.",CHEMBL628,,
+[C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][N][Ring1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OCc1ccccc1,4.43,MFDBNNQUDZFSES-UHFFFAOYSA-M,,,,CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OCc1ccccc1,
+[C][C][Branch1][C][O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C],CC(O)CCC[N+](C)(C)C,4.43,HSBSNRZAOXKTSK-UHFFFAOYSA-N,,,,CC(O)CCC[N+](C)(C)C,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][Ring1][=O],O=C([O-])c1ccc2c(c1)C(=O)N(C(Cc1ccc(O)cc1)C(=O)[O-])C2=O,4.43,QISJEFYTLZTWIQ-UHFFFAOYSA-L,7013166.0,"cid is 7013166,compound_name is 2-[(1S)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate,cid_paras is 7013166,Molecular_Weight is 353.3,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 353.05355169,Monoisotopic_Mass is 353.05355169,Topological_Polar_Surface_Area is 138,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is -2,Complexity is 600,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc2c(c1)C(=O)N(C(Cc1ccc(O)cc1)C(=O)[O-])C2=O,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,4.43,YUAFWDJFJCEDHL-UHFFFAOYSA-N,3661074.0,"cid is 3661074,compound_name is (2R,3S,4S,5S,6R)-2-(((2S,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol,cid_paras is 3661074,Molecular_Weight is 356.32,XLogP3 is -3.6,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 5,Exact_Mass is 356.13186158,Monoisotopic_Mass is 356.13186158,Topological_Polar_Surface_Area is 179,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 396,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 10,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][C][=C][C][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][C][Ring1][O][C],Cc1cc(=N)c2ccccc2n1CCCCCCCCCCN1c2ccccc2C(N)=CC1C,4.43,ONTIFJWJNLMSKU-UHFFFAOYSA-N,,,,Cc1cc(=N)c2ccccc2n1CCCCCCCCCCN1c2ccccc2C(N)=CC1C,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,4.43,INMOOBMAIAWVBW-UHFFFAOYSA-N,24802390.0,"cid is 24802390,compound_name is 1-(4-Nitrophenyl)-3-alpha-D-galactopyranosyl-N-acetyl-alpha-D-galactosaminide,cid_paras is 24802390,Molecular_Weight is 504.4,XLogP3 is -2.0,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 13,Rotatable_Bond_Count is 7,Exact_Mass is 504.15913895,Monoisotopic_Mass is 504.15913895,Topological_Polar_Surface_Area is 233,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 716.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 6,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][Ring1][=N],O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,4.43,FWEOQOXTVHGIFQ-UHFFFAOYSA-M,,,,O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][Ring1][=N],O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,4.43,FWEOQOXTVHGIFQ-UHFFFAOYSA-M,,,,O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],4.43,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=C][Ring1][O][N][C][C][N+1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][C][Ring1][P],O=C(c1cccc(-c2ccn[nH]2)c1)N1CC[N+](CC2=Cc3ccccc3OC2)CC1,4.43,UVSIJSIOSDLTGG-UHFFFAOYSA-N,,,,O=C(c1cccc(-c2ccn[nH]2)c1)N1CC[N+](CC2=Cc3ccccc3OC2)CC1,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][NH1][N][=Ring1][Branch1],Oc1ccc(Cl)cc1-c1cc[nH]n1,4.43,DMGLUMYOLOAXJY-UHFFFAOYSA-N,,,CHEMBL2032374,,352506.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2],CC(C)(C)NC(=O)Nc1ccc2nccnc2c1,4.43,LTTKIGSXIAQOSY-UHFFFAOYSA-N,,,CHEMBL1490765,,284215.0
+[O][=C][Branch1][C][O-1][C][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N],O=C([O-])c1cncc(-c2ccccc2)c1,4.43,VKFXHYRIHRTEIV-UHFFFAOYSA-M,6932111.0,"cid is 6932111,compound_name is 5-Phenylpyridine-3-carboxylate,cid_paras is 6932111,Molecular_Weight is 198.20,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 198.055503498,Monoisotopic_Mass is 198.055503498,Topological_Polar_Surface_Area is 53,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is -1,Complexity is 218,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1cncc(-c2ccccc2)c1,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][#C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][O],O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)C2c2cc(Br)cs2)cc1,4.43,ZEPDKZCYASACCD-UHFFFAOYSA-M,,,,O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)C2c2cc(Br)cs2)cc1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][=N][C][Ring2][Ring1][C][=O],CN1C(=[NH2+])NC2(CC(C)(C)Oc3ccc(Br)cc32)C1=O,4.43,GCJNGEZDKLVQNN-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC2(CC(C)(C)Oc3ccc(Br)cc32)C1=O,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccccc1)C(=O)[O-],4.43,COLNVLDHVKWLRT-UHFFFAOYSA-N,994.0,This molecule is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.,CHEMBL25080,,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C([NH3+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)[O-],4.43,PRCNDINHAAMLFD-UHFFFAOYSA-O,,,,CCC(C)C([NH3+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][=O+1][Fe+7][O+1][=C][Branch2][Ring2][=N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][Ring2][OH1+1][Ring1][#C][C][=Branch1][Ring2][=O+1][Ring1][P][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring2][Ring1][=C][OH1+1][Ring2][Ring1][=N][N][Branch1][C][C][OH1+1][Ring2][Ring1][S],CC1=[O+][Fe+7]2345[O+]=C(CCC(=O)NCCCCCN([OH+]2)C(=[O+]3)CCC(=O)NCCCCCN1[OH+]4)N(C)[OH+]5,4.44,TYRSWOAJFIDYFK-UHFFFAOYSA-N,,,,CC1=[O+][Fe+7]2345[O+]=C(CCC(=O)NCCCCCN([OH+]2)C(=[O+]3)CCC(=O)NCCCCCN1[OH+]4)N(C)[OH+]5,
+[C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[N+](CC)(CC)Cc1ccccc1,4.44,VBQDSLGFSUGBBE-UHFFFAOYSA-N,,,CHEMBL1231492,,
+[N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring1][O],Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12,4.44,UCTSEHMMSSIODN-UHFFFAOYSA-N,,,CHEMBL1084955,,220774.0
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)[O-],4.44,BVJPIGOCYLMMJW-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)[O-],
+[C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(NC(=O)C([NH3+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O,4.44,XHVHZGNAAYCSDI-UHFFFAOYSA-P,,,,CC(NC(=O)C([NH3+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O,
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][P][O],CC(O)C([NH3+])C(=O)NC1C(CO)OC(n2cnc3c(N)ncnc32)C1O,4.44,JYCQZCJEBNTMCV-UHFFFAOYSA-O,,,,CC(O)C([NH3+])C(=O)NC1C(CO)OC(n2cnc3c(N)ncnc32)C1O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,4.44,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=O],CN1C(=[NH2+])NC(C)(CCc2ccccc2)CC1=O,4.44,NHJCZSSEYRWDOJ-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(C)(CCc2ccccc2)CC1=O,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N],O=C1NC(=O)C(Cc2ccccc2)N1,4.44,DBOMTIHROGSFTI-UHFFFAOYSA-N,703698.0,"This molecule is an imidazolidine-2,4-dione.",CHEMBL1914996,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],4.44,YGAGHCOZULHEIA-UHFFFAOYSA-Q,,,,CC(C)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O],CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O,4.44,QRLQFVRDIINDTO-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(CCC(N)=O)[NH2+]C(C)O)C(=O)NC(Cc1ccccc1)C(=O)[O-],4.44,GLORTOWHIGZPTQ-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(CCC(N)=O)[NH2+]C(C)O)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[O][=C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring1][S],O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,4.44,DRTQHJPVMGBUCF-UHFFFAOYSA-N,1177.0,This molecule is a pyrimidine nucleoside.,CHEMBL68846,,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)O,4.45,LYNDVUAYKSXFLP-UHFFFAOYSA-M,,,,CC(C)CC([NH3+])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)O,
+[C][C][C][C][C][C][C][C][N][=C][O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][N][Ring1][=N][Ring1][#Branch2],CCCCCCCCN=C1OCC2C(O)C(O)C(O)C(O)N12,4.45,QJILQIWQVOAQBB-UHFFFAOYSA-N,10403483.0,"cid is 10403483,compound_name is (5R,6R,7S,8R)-3-octylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol,cid_paras is 10403483,Molecular_Weight is 316.39,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 316.19982200,Monoisotopic_Mass is 316.19982200,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 379,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCN=C1OCC2C(O)C(O)C(O)C(O)N12,
+[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],[NH3+]C(CO)C(=O)[O-],4.45,MTCFGRXMJLQNBG-UHFFFAOYSA-N,6857552.0,"This molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of serine. It is a tautomer of a serine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,[NH3+]C(CO)C(=O)[O-],
+[C][C][Branch2][Ring2][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-],4.45,GOCUAJYOYBLQRH-UHFFFAOYSA-M,22848356.0,This molecule is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of haloxyfop-P. It is a conjugate base of a haloxyfop-P. It is an enantiomer of a (S)-haloxyfop(1-).,,CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-],
+[C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Ring1][#Branch2][=N][O],CC1=CC(=O)C(C(C)C)=CC1=NO,4.45,LFDOSYRMCCGDBT-UHFFFAOYSA-N,,,,CC1=CC(=O)C(C(C)C)=CC1=NO,
+[N][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N][C][Ring1][O][=C][Ring1][#C],Nc1ccc2cc3ccc(N)cc3nc2c1,4.46,WDVSHHCDHLJJJR-UHFFFAOYSA-N,7099.0,"This molecule is an aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds. It has a role as an antiseptic drug, a carcinogenic agent, an antibacterial agent, a chromophore and an intercalator. It is a conjugate base of a This molecule(1+).",CHEMBL55400,,
+[C][NH1+1][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][=N][C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],C[NH+](C)CC(O)COc1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccc3F)ncn2)cc1,4.46,OSCWQKTUILTARV-UHFFFAOYSA-O,,,,C[NH+](C)CC(O)COc1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccc3F)ncn2)cc1,
+[C][=C][C][=C][C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][NH1][C][Ring1][=N][=C][Ring1][P],c1ccc2c(CCc3ccncc3)c[nH]c2c1,4.46,UUEYCHLWAOBOHG-UHFFFAOYSA-N,27934.0,"This molecule is a solid. This compound belongs to the indoles. These are compounds containing an indole moiety, which consists of a pyrrole ring fused to benzene to form 2,3-benzopyrrole. This drug is known to target mitogen-activated protein kinase 14.",CHEMBL193156,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O)C(C)O,4.46,UYPGRDJNHHPYFN-UHFFFAOYSA-Q,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O)C(C)O,
+[C][S+1][Branch1][Branch1][C][C][C][NH3+1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](CCC[NH3+])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,4.46,ZUNBITIXDCPNSD-UHFFFAOYSA-O,25203490.0,This molecule is conjugate acid of S-adenosylmethioninamine arising from protonation of the primary amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a sulfonium compound and an ammonium ion derivative. It is a conjugate acid of a S-adenosylmethioninamine.,,C[S+](CCC[NH3+])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[C][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CNC(=[NH2+])NCCCC(NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NCC(=O)[O-])C(C)O)C(C)O,4.46,NXFHWHYQFROWHS-UHFFFAOYSA-R,,,,CNC(=[NH2+])NCCCC(NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NCC(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=C][C][C][C][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][P][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(=[NH2+])N(C)C)C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)O)C(C)O,4.46,QXSRCFGRTGMMOF-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(=[NH2+])N(C)C)C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)O)C(C)O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=O],CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)N1CCCC1C=O,4.46,UDFYXSSMOUMQRX-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)N1CCCC1C=O,
+[N][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][O],Nc1nc(N)nc(NC2CC2)n1,4.46,LVQDKIWDGQRHTE-UHFFFAOYSA-N,47866.0,"This molecule is a triamino-1,3,5-triazine. It has a role as a triazine insecticide and a mouse metabolite.",CHEMBL1231107,,
+[C][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][C][Ring1][N][Branch1][C][C][C],CC1=Nc2c(N)nc(N)nc2NC1(C)C,4.46,GDXJTHGAKWYHNK-UHFFFAOYSA-N,,,CHEMBL566271,,203430.0
+[N][C][=N][C][Branch1][C][S][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][#Branch2],Nc1nc(S)c2nc[nH]c2n1,4.46,WYWHKKSPHMUBEB-UHFFFAOYSA-N,2723601.0,"This molecule appears as odorless or almost odorless pale yellow crystalline powder. (NTP, 1992)",CHEMBL727,,
+[N][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2],Nc1nc(N)nc(N)n1,4.46,JDSHMPZPIAZGSV-UHFFFAOYSA-N,7955.0,"This molecule appears as colorless to white monoclinic crystals or prisms or white powder. Sublimes when gently heated. (NTP, 1992)",CHEMBL1231106,,
+[C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][NH2+1][C][Branch1][C][O][C][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][#Branch1][P][=O],CC(O)C1NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2c[nH]c3ccccc23)[NH2+]C(O)CSCC(C(=O)[O-])NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,4.46,OZBQNBWTPIXVDB-UHFFFAOYSA-L,,,,CC(O)C1NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2c[nH]c3ccccc23)[NH2+]C(O)CSCC(C(=O)[O-])NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N][C],Cc1ccc(Oc2cccc(NC(=O)c3cc([N+](=O)[O-])ccc3C(=O)[O-])c2)cc1C,4.46,GQGBAJUULMBPOF-UHFFFAOYSA-M,,,,Cc1ccc(Oc2cccc(NC(=O)c3cc([N+](=O)[O-])ccc3C(=O)[O-])c2)cc1C,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(C(=O)[O-])C(C)C,4.46,PSXGKFKQHOEXMZ-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch1],CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21,4.46,GDQXJQSQYMMKRA-UHFFFAOYSA-N,5154691.0,This molecule is a pyrazolopyrimidine. It has a role as a tyrosine kinase inhibitor.,CHEMBL573578,,200278.0
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N],O=C([O-])C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1,4.46,ZSINWSQBKYZRCH-UHFFFAOYSA-M,,,,O=C([O-])C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1,
+[C][O][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][C][O][C][Branch2][Branch1][Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][C][O][C][Ring2][Ring2][Branch2][Branch1][C][C][C],COC1C(OC(N)=O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,4.46,YJQPYGGHQPGBLI-UHFFFAOYSA-N,54678491.0,This molecule is a natural product found in Streptomyces niveus and Actinoalloteichus cyanogriseus with data available.,CHEMBL35025,,
+[C][C][C][=Branch2][Ring1][P][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1,4.47,TXUZVZSFRXZGTL-UHFFFAOYSA-O,28125560.0,"cid is 28125560,compound_name is 2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-dimethylazanium,cid_paras is 28125560,Molecular_Weight is 388.5,XLogP3 is 6.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 8,Exact_Mass is 388.2276542,Monoisotopic_Mass is 388.2276542,Topological_Polar_Surface_Area is 33.9,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 1,Complexity is 493.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1,
+[O][=C][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O][N][C][C][=C][C][=C][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O],O=C(CCc1cccc(NS(=O)(=O)[O-])c1)NCc1cccc(NS(=O)(=O)[O-])c1,4.47,UWGCDTODPMLETQ-UHFFFAOYSA-L,,,,O=C(CCc1cccc(NS(=O)(=O)[O-])c1)NCc1cccc(NS(=O)(=O)[O-])c1,
+[N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],NC(=[NH2+])Nc1ccc(CC(=O)c2ccccc2)cc1,4.47,MERNPSIIBFTCAI-UHFFFAOYSA-O,,,,NC(=[NH2+])Nc1ccc(CC(=O)c2ccccc2)cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,4.47,RRCIWUTWRVLCFK-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,
+[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N+1][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Cc1ccc(NC(=O)c2ccc(C[N+]3CC[N+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,4.47,XSZWRGJZKJDOJY-UHFFFAOYSA-N,,,,Cc1ccc(NC(=O)c2ccc(C[N+]3CC[N+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],C[NH2+]C(C)C(=O)NC(C(=O)N1CCC(C)C1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1,4.47,HNXBUVYVPBCESY-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CCC(C)C1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1,
+[NH3+]C(CCC[CH2]~B(O)(O)O)(C(=O)[O-])C(F)F,[NH3+]C(CCC[CH2]~B(O)(O)O)(C(=O)[O-])C(F)F,4.47,,,,,[NH3+]C(CCC[CH2]~B(O)(O)O)(C(=O)[O-])C(F)F,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][Branch1][=C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][C],O=C([O-])C1(O)C=C(C(O)Cc2ccccc2)C(O)C(O)C1,4.47,TUXIFONUTATTJM-UHFFFAOYSA-M,,,,O=C([O-])C1(O)C=C(C(O)Cc2ccccc2)C(O)C(O)C1,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,4.47,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2][S][Ring1][=N],NC(=O)c1cc2c(N)ncc(C(N)=O)c2s1,4.47,VOGMWPBBHVVUAW-UHFFFAOYSA-N,,,CHEMBL3098810,,399286.0
+[O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2],O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,4.47,REFJWTPEDVJJIY-UHFFFAOYSA-N,5280343.0,"This molecule appears as yellow needles or yellow powder. Converts to anhydrous form at 203-207 °F. Alcoholic solutions taste very bitter. (NTP, 1992)",CHEMBL50,,
+[N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],Nc1cccc(F)c1C(=O)[O-],4.47,RWSFZKWMVWPDGZ-UHFFFAOYSA-M,6930714.0,"cid is 6930714,compound_name is 2-Amino-6-fluorobenzoate,cid_paras is 6930714,Molecular_Weight is 154.12,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 154.03043156,Monoisotopic_Mass is 154.03043156,Topological_Polar_Surface_Area is 66.2,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is -1,Complexity is 157,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1cccc(F)c1C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],CC(C)CC(C(=O)NO)C(=O)NC(C)C(=O)NCC(N)=O,4.48,FGSNBBSHVNLDMX-UHFFFAOYSA-N,,,,CC(C)CC(C(=O)NO)C(=O)NC(C)C(=O)NCC(N)=O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,4.48,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)O,4.48,WNITUZCTNDUFPJ-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],4.48,VPBRFPLDGNTKBH-UHFFFAOYSA-R,,,,CC(C)CC(NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)[O-],4.48,FWLIGJOGILLGER-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)[O-],
+[C][N][C][=C][Branch1][O][N][=C][Branch1][C][N][NH1][C][Ring1][#Branch1][=O][N][C][C][Ring1][N][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,4.48,ZNOVTXRBGFNYRX-UHFFFAOYSA-L,135398560.0,This molecule is a 5-methyltetrahydrofolate(2-). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (6S)-5-methyltetrahydrofolic acid.,,CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-],4.48,XBNMVIZFMMWMFD-UHFFFAOYSA-L,,,,O=C([O-])C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-],
+[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][B][Branch1][C][O][O],COc1cccc(OC)c1C(=O)NC(C)B(O)O,4.48,DXKXQRZEPYKFAT-UHFFFAOYSA-N,,,,COc1cccc(OC)c1C(=O)NC(C)B(O)O,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch2][Ring1][P][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][=O][=N][Ring2][Ring1][N],COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)=N2,4.48,HTTWNUWLEOXVKB-UHFFFAOYSA-N,,,CHEMBL255134,,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccnc1,4.48,KNPSDIKTQZBRCN-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccnc1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][Ring1][N][O],Nc1ncnc2c1ncn2C1OC(CO)C(NC(=O)C[NH3+])C1O,4.48,XJJYXFHVLHMVGL-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(CO)C(NC(=O)C[NH3+])C1O,
+[C][C][C][N][C][=N][C][Branch1][C][N][=C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][=C],CCCNc1nc(N)c(C(O)c2ccccn2)s1,4.48,UOTRUFAENLJZRF-UHFFFAOYSA-N,,,,CCCNc1nc(N)c(C(O)c2ccccn2)s1,
+[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],O=C(OCc1ccccc1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,4.48,WDDNNMQSTPFSMZ-UHFFFAOYSA-O,,,,O=C(OCc1ccccc1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,
+[N][C][=Branch1][C][=O][C][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1],NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,4.48,FUZYTVDVLBBXDL-UHFFFAOYSA-N,5113032.0,"This molecule is a member of the class of carbazoles that is 2,3,4,9-tetrahydro-1H-carbazole which is substituted at position 1 by an aminocarbohyl group and at position 6 by a chlorine. It is a member of carbazoles, a monocarboxylic acid amide and an organochlorine compound.",CHEMBL420311,,
+[C][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][S][Ring1][Branch2][C][=C][Ring1][=C],Cc1ccc(-c2nc(C(=O)[O-])cs2)cc1,4.48,MTVWIZYQYPRZGZ-UHFFFAOYSA-M,6933854.0,"cid is 6933854,compound_name is 2-(4-Methylphenyl)-1,3-thiazole-4-carboxylate,cid_paras is 6933854,Molecular_Weight is 218.25,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 218.02757467,Monoisotopic_Mass is 218.02757467,Topological_Polar_Surface_Area is 81.3,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is -1,Complexity is 233,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccc(-c2nc(C(=O)[O-])cs2)cc1,
+[C][C][C][C][C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring1],CCCCCc1cc2c(o1)NC(=O)N(C1OC(CO)C(O)C(O)C1O)C2,4.48,UHPKJUOVIGRYOO-UHFFFAOYSA-N,,,,CCCCCc1cc2c(o1)NC(=O)N(C1OC(CO)C(O)C(O)C1O)C2,
+[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][N][=C][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Branch1],COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)[O-])c2ccc(-c3cc(N)cc(N)c3)cc21,4.48,TWAXPCWGTXLAOX-UHFFFAOYSA-M,,,,COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)[O-])c2ccc(-c3cc(N)cc(N)c3)cc21,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.49,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][C][=Branch1][C][=O][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1OC(CO)C(O)C(O)C1O,4.49,IBONACLSSOLHFU-UHFFFAOYSA-N,,,,CC(=O)NC1OC(CO)C(O)C(O)C1O,
+[C][NH2+1][C][C][C][C][C][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],C[NH2+]CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)[O-])C(C)C,4.49,POLYAYDSPQIYQE-UHFFFAOYSA-R,,,,C[NH2+]CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)[O-])C(C)C,
+[C][N+1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Ring1][Branch2][Ring1][#C],C[n+]1cc(C(=O)[O-])nc2c(=O)[nH]c(=[NH2+])[nH]c21,4.49,BHJRETJYQWNYDY-UHFFFAOYSA-O,,,,C[n+]1cc(C(=O)[O-])nc2c(=O)[nH]c(=[NH2+])[nH]c21,
+[C][C][Branch1][C][C][Branch1][C][C][C][=N][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S],CC(C)(C)C1=NN(c2nc3ccc(Cl)cc3s2)C(=O)C1,4.49,PZAXHXFHBHHFNG-UHFFFAOYSA-N,,,,CC(C)(C)C1=NN(c2nc3ccc(Cl)cc3s2)C(=O)C1,
+[N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],Nc1ncccc1CCc1cccc(Cl)c1,4.49,XJCJGDOLNLEZIY-UHFFFAOYSA-N,,,CHEMBL575232,,202949.0
+[O][=C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],O=C(OC1CCOCC1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,4.49,HIOAPSYSJQPIRC-UHFFFAOYSA-O,,,,O=C(OC1CCOCC1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,
+[O][C][C][O][C][C][C][Branch1][C][O][C][Ring1][#Branch1][O],OCC1OCCC(O)C1O,4.49,QFHKFGOUFKUPNX-UHFFFAOYSA-N,,,,OCC1OCCC(O)C1O,
+[C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][C][Branch1][C][N][=N][N+1][Ring1][=C][=Ring1][=Branch1],CCCc1nc2ccccc2c2[nH]c(N)n[n+]12,4.49,WFRPCMTYTZUBRF-UHFFFAOYSA-O,,,,CCCc1nc2ccccc2c2[nH]c(N)n[n+]12,
+[C][C][C][C][=C][C][=C][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=Branch1][C][=O][N][C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1],CCCC1=CC2=CN(C3OC(CO)C(O)C(O)C3O)C(=O)NC2O1,4.49,AFKGKLHEVKNKKT-UHFFFAOYSA-N,,,,CCCC1=CC2=CN(C3OC(CO)C(O)C(O)C3O)C(=O)NC2O1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CCCCNC(C)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)CC)C(=O)[O-],4.49,ZWGXCIKFHHHZJC-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CCCCNC(C)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)CC)C(=O)[O-],
+[O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][N][=N][C][Ring1][Branch1],O=c1[nH]cnc2c1N=NC2,4.5,OGCXIHWGXUQTCQ-UHFFFAOYSA-N,135403816.0,This molecule is a pyrazolopyrimidine.,,O=c1[nH]cnc2c1N=NC2,
+[O][=C][Branch1][C][O-1][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][F],O=C([O-])c1[nH]c(=O)[nH]c(=O)c1F,4.5,SEHFUALWMUWDKS-UHFFFAOYSA-M,6993751.0,"cid is 6993751,compound_name is 6-Carboxy-5-fluoro-2-hydroxypyrimidin-4-olate,cid_paras is 6993751,Molecular_Weight is 173.08,XLogP3 is -0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 172.99985971,Monoisotopic_Mass is 172.99985971,Topological_Polar_Surface_Area is 98.3,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 303,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1[nH]c(=O)[nH]c(=O)c1F,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CCN(CC)C(=O)c1cccc(C)c1,4.5,MMOXZBCLCQITDF-UHFFFAOYSA-N,4284.0,"This molecule is a chemical (N,N-diethyl-meta-toluamide) used as the active ingredient in many insect repellent products. This molecule was developed by the U.S. Army in 1946 and was registered for use by the general public in 1957. It is now widely used, with approximately 30% of the U.S. population using This molecule repellents each year. This molecule products are currently available in a variety of forms: liquids, lotions, sprays, and even impregnated materials, such as wristbands. Formulations registered for direct application to human skin contain from 4% to 100% This molecule. Approximately 230 products containing This molecule are currently registered with the U.S. Environmental Protection Agency (EPA).",CHEMBL1453317,,
+[C][=C][C][=N+1][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Pt+4][Ring1][#Branch2][N+1][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],c1cc[n+]2c(c1)-c1cccc3[n+]1[Pt+4]2[n+]1ccccc1-3,4.5,ZHTGVYUMKMQTKX-UHFFFAOYSA-N,,,,c1cc[n+]2c(c1)-c1cccc3[n+]1[Pt+4]2[n+]1ccccc1-3,
+[O][=C][N][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],O=CN(O)CCNC(=O)c1cccc(Cl)c1Cl,4.5,QOBOQKAHMKWYEE-UHFFFAOYSA-N,,,,O=CN(O)CCNC(=O)c1cccc(Cl)c1Cl,
+[O][=C][C][N+1][C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Fe+7][Ring1][=Branch2][Branch1][Ring2][O][Ring1][N][O][C][=Branch1][C][=O][C][N+1][Ring1][#Branch1][Branch1][N][C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1][Ring2][Ring1][N],O=C1C[N+]23Cc4cccc[n+]4[Fe+7]245(O1)OC(=O)C[N+]4(Cc1cccc[n+]15)C1CCCCC13,4.5,HOQPUILWZOAEPG-UHFFFAOYSA-L,,,,O=C1C[N+]23Cc4cccc[n+]4[Fe+7]245(O1)OC(=O)C[N+]4(Cc1cccc[n+]15)C1CCCCC13,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)[O-],4.5,KNZWPJPGWQNVDI-UHFFFAOYSA-N,,,,[NH3+]CCCCC([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2[nH]c(-c3ccc[nH]c3=O)nc2c1,4.51,PUOKYJMONGPAIM-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3ccc[nH]c3=O)nc2c1,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][N],CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,4.51,APIXJSLKIYYUKG-UHFFFAOYSA-N,3758.0,This molecule is a 3-isobutyl-1-methylxanthine. It is functionally related to a 9H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-7H-xanthine.,CHEMBL275084,,
+[O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][N],O=C([O-])C1CC(O)C(O)C(C(O)CO)O1,4.51,ANWKOKWAJKGXFO-UHFFFAOYSA-M,,,,O=C([O-])C1CC(O)C(O)C(C(O)CO)O1,
+[O][=C][Branch1][C][O-1][C][=C][N+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][C][Ring1][=N][=C][Ring2][Ring1][Ring2][O],O=C([O-])c1c[n+](C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1O,4.51,MYSWGUAQZAJSOK-UHFFFAOYSA-O,12053226.0,This molecule is a secondary ammonium ion that is the conjugate acid of ciprofloxacin resulting from the protonation of the NH group; major species at acidic pH. It is a conjugate acid of a ciprofloxacin.,,O=C([O-])c1c[n+](C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1O,
+[C][C][=C][N][Branch2][Ring2][O][C][C][C][Branch1][C][O][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][O][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][=N][=O],Cc1cn(C2CC(O)C(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O,4.51,IJDGQXGQAWBJEG-UHFFFAOYSA-N,,,,Cc1cn(C2CC(O)C(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C([NH3+])Cc1ccccc1)C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],4.51,FZSZZXOYDRGMRZ-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(NC(=O)C([NH3+])Cc1ccccc1)C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][Branch2][Ring1][Ring2][N][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][#Branch2][O][C][=Branch1][C][=O][O-1],CC(N=Cc1cc(NC(N)=[NH2+])ccc1O)C(=O)[O-],4.51,XIDJFBOMDZEVTM-UHFFFAOYSA-N,,,,CC(N=Cc1cc(NC(N)=[NH2+])ccc1O)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)[O-],4.51,JXIUAUNYMGLJOZ-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],O=C([O-])C1OC(O)C(O)C(O)C1O,4.51,AEMOLEFTQBMNLQ-UHFFFAOYSA-M,,,,O=C([O-])C1OC(O)C(O)C(O)C1O,
+[NH3+1][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],[NH3+]Cc1csc2ccccc12,4.51,WHTPXNOFEHTZAD-UHFFFAOYSA-O,6932047.0,"cid is 6932047,compound_name is 1-Benzothiophen-3-ylmethylazanium,cid_paras is 6932047,Molecular_Weight is 164.25,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 164.05339550,Monoisotopic_Mass is 164.05339550,Topological_Polar_Surface_Area is 55.9,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 1,Complexity is 138,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]Cc1csc2ccccc12,
+[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],O=C(Nc1ccc2c(c1)CC[NH2+]CC2)c1ccc(Br)cc1,4.51,YMOUEQZHQYODQT-UHFFFAOYSA-O,,,,O=C(Nc1ccc2c(c1)CC[NH2+]CC2)c1ccc(Br)cc1,
+[O][=C][N][C][Branch1][C][O][=C][Branch1][C][F][C][N][Ring1][Branch2][C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][N][=N][Ring1][=C],O=C1NC(O)=C(F)CN1Cc1cn(C2OC(CO)C(O)C2O)nn1,4.51,BVOWHWAEJOBWHY-UHFFFAOYSA-N,,,,O=C1NC(O)=C(F)CN1Cc1cn(C2OC(CO)C(O)C2O)nn1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O],CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O,4.51,QFFKIYWTJURUGV-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring2],O=C([O-])c1ccc(CCNS(=O)(=O)c2ccsc2C(=O)[O-])cc1,4.51,BTTJFJNWZFKJAU-UHFFFAOYSA-L,,,,O=C([O-])c1ccc(CCNS(=O)(=O)c2ccsc2C(=O)[O-])cc1,
+[C][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring1][Ring2],C#Cc1cccc(Cn2cc(CC(=O)[O-])c3ccccc32)c1,4.51,WFNGIMUEXODKKQ-UHFFFAOYSA-M,,,,C#Cc1cccc(Cn2cc(CC(=O)[O-])c3ccccc32)c1,
+[C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],CC(C)CC(C(=O)NO)C(=O)NC(CC(N)=O)C(=O)NCc1cccc(N)c1,4.52,LYVDOPZAZLWTSE-UHFFFAOYSA-N,10739338.0,"cid is 10739338,compound_name is N-[(2S)-4-amino-1-[(3-aminophenyl)methylamino]-1,4-dioxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide,cid_paras is 10739338,Molecular_Weight is 393.4,XLogP3 is -0.7,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 10,Exact_Mass is 393.20121898,Monoisotopic_Mass is 393.20121898,Topological_Polar_Surface_Area is 177,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 569,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL325924,,68602.0
+[O][=C][N][C][C][=C][N][Ring1][=Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],O=C1NCC=CN1C1OC(CO)C(O)C1O,4.52,NVRAAJMSMZQKRW-UHFFFAOYSA-N,5288063.0,This molecule is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It is functionally related to a zebularine.,,O=C1NCC=CN1C1OC(CO)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2],O=C([O-])C1(O)C=CC(O)C(O)C1,4.52,VTEDVYGIJPLVFF-UHFFFAOYSA-M,,,,O=C([O-])C1(O)C=CC(O)C(O)C1,
+[C][#C][C][C][C][N][C][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][Cl][=N][C][=C][Branch1][C][N][N][=C][Branch1][C][F][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch2],C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21,4.52,KCIOVTSUEXGUFJ-UHFFFAOYSA-N,448972.0,"This molecule is a member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of 6-aminopurines, an organofluorine compound, an acetylenic compound, a member of methoxybenzenes and a member of monochlorobenzenes. It is functionally related to an adenine.",CHEMBL112953,,
+[NH3+1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-],4.52,QIVBCDIJIAJPQS-UHFFFAOYSA-N,1148.0,"This molecule is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.",CHEMBL484901,,190578.0
+[NH3+1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O],[NH3+]CC1(c2ccccc2)CCCC1,4.52,SJWOFBVBNFLWLP-UHFFFAOYSA-O,,,,[NH3+]CC1(c2ccccc2)CCCC1,
+[O][=C][Branch1][C][O-1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=Branch1][C][=O][O-1],O=C([O-])c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)[O-],4.52,QPKYPOMZPFDBEZ-UHFFFAOYSA-L,,,,O=C([O-])c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][N][Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)[O-],4.52,PCJGZPGTCUMMOT-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][O][Ring2][Ring1][=N],CC([NH3+])c1nc(C(=O)N2CCCC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)[O-])co1,4.52,FBRCDLGEWAXPMI-UHFFFAOYSA-N,,,,CC([NH3+])c1nc(C(=O)N2CCCC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)[O-])co1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][P][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,4.52,XYOSSZYQIWRKBE-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCc1ccc(O)cc1,4.52,HXDOZKJGKXYMEW-UHFFFAOYSA-N,31242.0,"This molecule is a member of the class of phenols carrying an ethyl substituent at position 4. It has a role as a fungal xenobiotic metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Podocarpus fasciculus, and other organisms with data available., This molecule is found in arabica coffee. This molecule (4-EP) is a phenolic compound produced in wine and beer by the spoilage yeast Brettanomyces. (Wikipedia). This molecule belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.",CHEMBL108475,,
+[C][N][Branch1][Ring1][NH2+1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CN([NH2+]O)C(=O)NC1C(O)OC(CO)C(O)C1O,4.52,LUNQAAUVSFIVKD-UHFFFAOYSA-O,,,,CN([NH2+]O)C(=O)NC1C(O)OC(CO)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Ring2][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][S][C][Branch1][C][C][=N][C][Ring1][=Branch1][C][Ring1][N][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring2][Ring1][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O],CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC4SC(C)=NC4C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O,4.52,VLLBGSCTZJCYMJ-UHFFFAOYSA-N,,,,CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC4SC(C)=NC4C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O,
+[C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][N][=C][C][=N][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2],c1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1,4.52,YCLNNSSAFUQKBC-UHFFFAOYSA-N,,,CHEMBL1172464,,223722.0
+[C][S][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-],4.52,FYUCWRAPAUPWSC-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-],
+[NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]Cc1ccccc1-c1ccccc1,4.52,YHXKXVFQHWJYOD-UHFFFAOYSA-O,6993340.0,"cid is 6993340,compound_name is (2-Phenylphenyl)methylazanium,cid_paras is 6993340,Molecular_Weight is 184.26,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 2,Exact_Mass is 184.112624451,Monoisotopic_Mass is 184.112624451,Topological_Polar_Surface_Area is 27.6,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 1,Complexity is 161,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]Cc1ccccc1-c1ccccc1,
+[N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=NH2+1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl],NC(=[NH2+])NC(=[NH2+])Nc1cc(C(F)(F)F)ccc1Cl,4.52,IGFTZEOFHWPCDL-UHFFFAOYSA-P,,,,NC(=[NH2+])NC(=[NH2+])Nc1cc(C(F)(F)F)ccc1Cl,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,4.52,FFPFJYGEKFXRTH-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.52,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][C][C][C][=Branch1][C][=O][N][C][NH1][N][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=Ring1][S][Ring1][=N],CCCC(=O)Nc1[nH]nc2cc(-c3ccc(O)cc3)ccc12,4.52,VCIZMGNKKFEEHA-UHFFFAOYSA-N,,,CHEMBL1082237,,215629.0
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=O],[NH3+]C(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)N=O,4.52,LAYRAACYCIHJQP-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)N=O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(CCl)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccccn1)C(C)C)C(N)=O,4.52,AWQGEUFVOMSATO-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CCl)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccccn1)C(C)C)C(N)=O,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O],C[N+](C)(C)CCO,4.52,OEYIOHPDSNJKLS-UHFFFAOYSA-N,305.0,"This molecule is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.",CHEMBL920,,
+[C][C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][C][Branch2][Ring2][C][C][C][C][C][Ring1][#Branch1][C][C][C][Branch1][C][C][C][Branch1][N][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][C][C][C][Ring1][P][Ring1][=N][C][Ring2][Ring1][#Branch2],CCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)[O-])CCC32)C1,4.52,RDIKLWFVJHJCMN-UHFFFAOYSA-M,,,,CCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)[O-])CCC32)C1,
+[C][N+1][C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Fe+6][Ring1][=Branch2][O][C][=Branch1][C][=O][C][N+1][Ring1][=Branch1][Branch1][N][C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1][Ring2][Ring1][O],C[N+]12Cc3cccc[n+]3[Fe+6]134OC(=O)C[N+]3(Cc1cccc[n+]14)C1CCCCC12,4.52,NNAHIHLKCGAHPQ-UHFFFAOYSA-M,,,,C[N+]12Cc3cccc[n+]3[Fe+6]134OC(=O)C[N+]3(Cc1cccc[n+]14)C1CCCCC12,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][=C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring2][=Branch2][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][O][C][Ring2][Ring2][=Branch2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,4.52,GVXWGQLSDZJHFY-UHFFFAOYSA-M,145944484.0,This molecule is a glucosamine oligosaccharide and a monocarboxylic acid anion.,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(O)C([NH3+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],4.52,MSMAALZMLXXKJH-UHFFFAOYSA-O,,,,CC(O)C([NH3+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)[O-],4.52,KJZJAZRQDRDNMJ-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)[O-],
+[C][C][=C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][O][=C][C][=C][Ring2][Ring1][Branch2][F],Cc1cc(S(=O)(=O)N(Cc2cccc(N)c2)C(C)C(=O)NO)ccc1F,4.52,OULLBGRQWIKSBM-UHFFFAOYSA-N,,,,Cc1cc(S(=O)(=O)N(Cc2cccc(N)c2)C(C)C(=O)NO)ccc1F,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],NC(=O)c1cccc(N)c1,4.52,GSCPDZHWVNUUFI-UHFFFAOYSA-N,1645.0,This molecule is a substituted aniline that is benzamide in which one of the meta- hydrogens is replaced by an amino group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of benzamides and a substituted aniline.,CHEMBL81977,,44665.0
+[O][=C][NH1][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=c1[nH]cnc2ccccc12,4.52,QMNUDYFKZYBWQX-UHFFFAOYSA-N,135408753.0,This molecule is a member of quinazolines.,CHEMBL266540,,563.0
+[N][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][I],Nc1ccc2oc(=O)ccc2c1I,4.52,WWRAFPGUBABZSD-UHFFFAOYSA-N,,,CHEMBL4570898,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,4.52,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,4.52,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O][C][Branch1][C][O][C][Ring1][P][O],OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O,4.53,XHSQDZXAVJRBMX-UHFFFAOYSA-N,3165.0,"CID is 3165,compound_name is (2R,3R,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,cid_paras is 3165,Molecular_Weight is 319.14,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 318.0174123,Monoisotopic_Mass is 318.0174123,Topological_Polar_Surface_Area is 87.7,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 364.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL267071,,
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(O)C([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-],4.53,SZUPQFNKJLBZJO-UHFFFAOYSA-N,,,,CC(O)C([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-],
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],4.54,NJSJHOJKUBVXDA-UHFFFAOYSA-Q,,,,[NH3+]CCCCC([NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][Ring2][=Branch2][Branch1][=O],CC(=O)NCC(=O)NC(C)C(=O)NC1CSSCC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC1=O,4.54,RRWOAIMRRJFINQ-UHFFFAOYSA-M,,,,CC(=O)NCC(=O)NC(C)C(=O)NC1CSSCC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC1=O,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,4.54,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.54,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][As+1][Branch1][C][C][Branch1][C][C][C][C][O][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F],C[As+](C)(C)CCOC(c1ccccc1[N+](=O)[O-])C(F)(F)F,4.54,CXESBBIBKWBQOV-UHFFFAOYSA-N,,,,C[As+](C)(C)CCOC(c1ccccc1[N+](=O)[O-])C(F)(F)F,
+[C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],COc1ccc2[nH]c(C(=O)NS(=O)(=O)c3ccc(C)cn3)cc2c1,4.54,ZKUFSBNJBIOKLO-UHFFFAOYSA-N,,,CHEMBL1232723,,228880.0
+[C][N][C][Branch1][C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][=C][=O],Cn1c(N)c(N2CCCCC2)c(=O)[nH]c1=O,4.54,ABFVQIXFKQQEOF-UHFFFAOYSA-N,,,CHEMBL3233607,,416137.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C(C)C,4.54,OYGPMKQWMFZYDA-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C(C)C,
+[NH3+1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][F],[NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F,4.54,OPHNCLQYKIKHON-UHFFFAOYSA-O,,,,[NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C)C(C)O,4.54,SVMOMULQEUDXKX-UHFFFAOYSA-Q,,,,CC([NH3+])C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C)C(C)O,
+[N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][S][C][=N][C][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][Ring1][O][C][=C][Ring2][Ring1][Ring1],N#Cc1ccc(CSc2nc3[nH]c(=[NH2+])[nH]c(=O)c3[nH]2)cc1,4.54,GWZOSZRSFBULCC-UHFFFAOYSA-O,,,,N#Cc1ccc(CSc2nc3[nH]c(=[NH2+])[nH]c(=O)c3[nH]2)cc1,
+[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C].[C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(C(=O)[O-])C(C)C.CCC(NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(=O)NC(C)C(=O)NC(C=O)CCCNC(N)=[NH2+],4.54,OABZNWGQZRGXRL-UHFFFAOYSA-S,,,,CC(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(C(=O)[O-])C(C)C.CCC(NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(=O)NC(C)C(=O)NC(C=O)CCCNC(N)=[NH2+],
+[C][NH1+1][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],C[NH+](C)CC(O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1,4.55,MEIJADBULOETOV-UHFFFAOYSA-O,,,,C[NH+](C)CC(O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1,
+[C][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][=Ring1][Branch2][Ring1][O],Cn1cnc2c(=O)[nH]c(N)nc21,4.55,UUWJNBOCAPUTBK-UHFFFAOYSA-N,,,CHEMBL1230674,,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],4.55,LXKDNWHPBVQFKW-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][S][NH2+1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O],CC(C)CC([NH2+]CC(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(N)=O,4.55,BGVZCPQDTUEAEC-UHFFFAOYSA-R,,,,CC(C)CC([NH2+]CC(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(N)=O,
+[C][C][Branch1][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Branch1][C][C][C][=Branch2][Ring2][Ring2][=C][C][C][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][O][C][C][C][Ring1][#C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][N][C][Ring2][Ring1][P],CC1(C)CCC2(C(=O)[O-])CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1,4.55,MDZKJHQSJHYOHJ-UHFFFAOYSA-M,,,,CC1(C)CCC2(C(=O)[O-])CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1,
+[C][C][=N][C][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][S][Ring1][=N],CC1=NC2C(OC(CO)C(O)C2O)S1,4.55,DRHXTSWSUAJOJZ-UHFFFAOYSA-N,,,,CC1=NC2C(OC(CO)C(O)C2O)S1,
+[O][=C][Branch1][C][O-1][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1],O=C([O-])Cc1c[nH]c2ccc(O)cc12,4.55,DUUGKQCEGZLZNO-UHFFFAOYSA-M,3772821.0,This molecule is the indol-3-yl carboxylic acid anion formed by loss of a proton from the carboxy group of (5-hydroxyindol-3-yl)acetic acid; principal microspecies at pH 7.3 It has a role as a human metabolite. It is a conjugate base of a (5-hydroxyindol-3-yl)acetic acid.,,O=C([O-])Cc1c[nH]c2ccc(O)cc12,
+[C][N+1][=C][Branch1][C][S][N][Branch1][P][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],C[n+]1c(S)n(CCSc2nc3ccccc3[nH]2)c2ccccc21,4.55,KDPSGIFCBZTBEZ-UHFFFAOYSA-O,,,,C[n+]1c(S)n(CCSc2nc3ccccc3[nH]2)c2ccccc21,
+[C][N][C][C][=C][Branch1][N][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][C][=Branch1][O][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Ring1][Branch1][O][C][O][Ring1][Branch2],CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,4.55,CIUHLXZTZWTVFL-UHFFFAOYSA-N,124069.0,"This molecule is a benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has a role as a metabolite and an antifungal agent. It derives from a hydride of a sanguinarine.",CHEMBL465678,,
+[O][C][C][O][C][Branch2][Ring1][Ring2][N][C][Branch1][C][S][=N][N][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],OCC1OC(NC(S)=NN=Cc2ccc(Cl)cc2)C(O)C(O)C1O,4.55,IRFPYSQRHIWLGT-UHFFFAOYSA-N,,,,OCC1OC(NC(S)=NN=Cc2ccc(Cl)cc2)C(O)C(O)C1O,
+[C][NH2+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],C[NH2+]CCCCC([NH3+])C(=O)[O-],4.55,PQNASZJZHFPQLE-UHFFFAOYSA-O,6991988.0,"This molecule is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of a N(6)-methyl-L-lysine.",,C[NH2+]CCCCC([NH3+])C(=O)[O-],
+[C][C][C][C][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CCCCC(=[NH2+])NCCCC([NH3+])C(=O)[O-],4.55,YJYNJYPKPDAGPU-UHFFFAOYSA-O,,,,CCCCC(=[NH2+])NCCCC([NH3+])C(=O)[O-],
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O],C[N+](C)(C)CCO,4.55,OEYIOHPDSNJKLS-UHFFFAOYSA-N,305.0,"This molecule is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.",CHEMBL920,,
+[C][N][C][=N][C][=C][C][NH1][C][Branch1][Ring1][N][C][=N][C][=Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][Ring1][S],CNc1nc2cc3[nH]c(NC)nc3cc2c(=O)[nH]1,4.55,YOTQNVNIJNKFAK-UHFFFAOYSA-N,,,,CNc1nc2cc3[nH]c(NC)nc3cc2c(=O)[nH]1,
+[C][C][=Branch1][C][=O][N][C][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC(=O)NC1C[NH2+]C(CO)C(O)C1O,4.55,GBRAQQUMMCVTAV-UHFFFAOYSA-O,,,,CC(=O)NC1C[NH2+]C(CO)C(O)C1O,
+[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C(c1ccco1)c1c[nH]c2ccccc12,4.55,ZGNXEAXRPSISJF-UHFFFAOYSA-N,,,CHEMBL2032373,,352505.0
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)[O-])C(C)C,4.55,AIWZZYKBYSFAHD-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)[O-])C(C)C,
+[N][C][=Branch1][C][=O][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],NC(=O)SCC(=O)Nc1ccccc1C(=O)[O-],4.55,NWUAPELPCMQTDN-UHFFFAOYSA-M,,,,NC(=O)SCC(=O)Nc1ccccc1C(=O)[O-],
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O-1][N][=C][Ring1][#C][NH1][Ring2][Ring1][Ring2],[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCCNC(=O)[O-])nc2[nH]1,4.55,XTOCOPCJQPYSTE-UHFFFAOYSA-N,,,,[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCCNC(=O)[O-])nc2[nH]1,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],O=C([O-])CCC(=O)C1=CC=CC(O)C1C(=O)[O-],4.55,QJYRAJSESKVEAE-UHFFFAOYSA-L,25244834.0,"This molecule is dicarboxylate anion of (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid. It is a conjugate base of a (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.",,O=C([O-])CCC(=O)C1=CC=CC(O)C1C(=O)[O-],
+[F][C][Branch1][C][F][Branch1][C][F][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],FC(F)(F)c1n[nH]cc1-c1ccccc1,4.55,WXEWNBPXLKAGHA-UHFFFAOYSA-N,,,,FC(F)(F)c1n[nH]cc1-c1ccccc1,
+[NH3+1][C][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][N][=C][Ring1][=N][Ring1][=Branch1],[NH3+]CC(O)CNc1ccc([N+](=O)[O-])c2cccnc12,4.56,MBZPCTWLFNYBND-UHFFFAOYSA-O,,,,[NH3+]CC(O)CNc1ccc([N+](=O)[O-])c2cccnc12,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][O-1],CC(=O)NCCCCC([NH3+])C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCNC(C)=O)C(=O)[O-],4.56,CAWKMJBQCKDXFU-UHFFFAOYSA-N,,,,CC(=O)NCCCCC([NH3+])C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCNC(C)=O)C(=O)[O-],
+[C][C][C][=C][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][O][N][=Ring2][Ring1][=C],Cc1cc(CC(=O)N2CC(O)CC2C(=O)NCc2ccc(-c3ccccc3)cc2)on1,4.56,NRELVQVYPBFBDC-UHFFFAOYSA-N,,,,Cc1cc(CC(=O)N2CC(O)CC2C(=O)NCc2ccc(-c3ccccc3)cc2)on1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(C(=O)[O-])C(C)C,4.56,PEDLCVQPLRUJPY-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(C(=O)[O-])C(C)C,
+[C][S][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CSCCC(NC(=O)C1CCCN1C(=O)C([NH3+])C(C)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)O)C(C)C,4.57,JGDVHCMSSQUBKC-UHFFFAOYSA-P,,,,CSCCC(NC(=O)C1CCCN1C(=O)C([NH3+])C(C)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)O)C(C)C,
+[C][C][=C][N][Branch1][#C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O],Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,4.57,IQFYYKKMVGJFEH-UHFFFAOYSA-N,1134.0,This molecule is a pyrimidine 2'-deoxyribonucleoside.,CHEMBL6497,,274.0
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],4.57,QPQNJAXBPHVASB-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1],NS(=O)(=O)c1ccc(-c2ccc(C=C3SC(=O)NC3=O)o2)cc1,4.57,JNPRTUHVCHGFHJ-UHFFFAOYSA-N,3444454.0,"cid is 3444454,compound_name is 4-(5-((2,4-Dioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzenesulfonamide,cid_paras is 3444454,Molecular_Weight is 350.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 350.00311377,Monoisotopic_Mass is 350.00311377,Topological_Polar_Surface_Area is 153,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 632,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)c1ccc(-c2ccc(C=C3SC(=O)NC3=O)o2)cc1,
+[O][=C][Branch1][Branch2][N][C][B][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],O=C(NCB(O)O)c1ccccc1Cl,4.57,LXIUYRUEMMFAQV-UHFFFAOYSA-N,,,CHEMBL2035289,,352627.0
+[C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][O],CC(NC(=O)c1ccccc1Cc1ccccc1)B(O)O,4.57,BTOKHXRQJKJKME-UHFFFAOYSA-N,,,,CC(NC(=O)c1ccccc1Cc1ccccc1)B(O)O,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Ring1][O][O],CC(C)(C)NC(=O)C1CC(O)(C(=O)[O-])CC(O)C1O,4.57,FWLAEOLZJUJUDW-UHFFFAOYSA-M,,,,CC(C)(C)NC(=O)C1CC(O)(C(=O)[O-])CC(O)C1O,
+[F][C][Branch1][C][F][O][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],FC(F)OC(F)C(F)(F)F,4.57,DPYMFVXJLLWWEU-UHFFFAOYSA-N,42113.0,This molecule is one of the most commonly used volatile anesthetic agents and has an excellent safety record. Rare single case reports of severe acute liver injury resembling halothane hepatitis due to desflurane have been published.,CHEMBL1200733,,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(C)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(N)=O)C(N)=O,4.57,YBMBEBPFUHCWOF-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(C)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(N)=O)C(N)=O,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][N][O][C][=C][Ring2][Ring1][Ring2][F],O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)(CO)C2O)cc1F,4.57,ASRLDHHNHXDEKP-UHFFFAOYSA-N,,,,O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)(CO)C2O)cc1F,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][C][C][Branch1][=C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=O],CN1C(=[NH2+])NC(C)(C2CC2c2ccccc2)CC1=O,4.57,YBXYDJCRBQOXMI-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(C)(C2CC2c2ccccc2)CC1=O,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][Branch1][=C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][C],O=C([O-])C1(O)C=C(C(O)Cc2ccccc2)C(O)C(O)C1,4.57,TUXIFONUTATTJM-UHFFFAOYSA-M,,,,O=C([O-])C1(O)C=C(C(O)Cc2ccccc2)C(O)C(O)C1,
+[C][N][C][=N][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Branch1][N][C][C][O][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1],Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21,4.57,GTVPOLSIJWJJNY-UHFFFAOYSA-N,4592.0,"This molecule is a 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines and a member of ethanolamines.",CHEMBL280074,,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],O=C([O-])C(O)(C(F)(F)F)C(F)(F)F,4.57,CMQUGOHGJUTDGZ-UHFFFAOYSA-M,,,,O=C([O-])C(O)(C(F)(F)F)C(F)(F)F,
+[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][#Branch1],CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)C(=O)[O-])=N1,4.57,SKZOZLFDNIMQMW-UHFFFAOYSA-M,,,,CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)C(=O)[O-])=N1,
+[O][C][C][O][C][Branch2][Ring1][C][O][C][C][Branch1][Ring1][C][O][O][C][C][Branch1][C][F][C][Ring1][=Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],OCC1OC(OC2C(CO)OCC(F)C2O)C(O)C(O)C1O,4.57,JRUZUDZMGSVMSE-UHFFFAOYSA-N,,,,OCC1OC(OC2C(CO)OCC(F)C2O)C(O)C(O)C1O,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O,4.58,QIGJYVCQYDKYDW-UHFFFAOYSA-N,4195243.0,This molecule is a glycoside.,,OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O,
+[O][C][C][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=S][N][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],OCC1OC(NC(=S)N=NCc2ccccc2O)C(O)C(O)C1O,4.58,VXHVSNMVTRYQKI-UHFFFAOYSA-N,,,,OCC1OC(NC(=S)N=NCc2ccccc2O)C(O)C(O)C1O,
+[C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=C][C][Branch1][C][C][=C][Branch1][Ring2][N][C][C][C][=C][Ring1][#Branch2][O][Ring2][Ring1][N],CCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2,4.58,BUJYUNAFKYHMAS-UHFFFAOYSA-N,,,,CCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2,
+[C][C][Branch1][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][N+1][Branch1][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(NC(=O)C(F)(F)F)C(=O)N[N+](C)(CC(=O)Nc1ccc(C(C)C)cc1)Cc1ccccc1,4.59,HTEHUHSQPIQBEG-UHFFFAOYSA-O,10481791.0,"cid is 10481791,compound_name is benzyl-methyl-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium,cid_paras is 10481791,Molecular_Weight is 521.6,XLogP3 is 5.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 11,Exact_Mass is 521.27395051,Monoisotopic_Mass is 521.27395051,Topological_Polar_Surface_Area is 87.3,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 1,Complexity is 761,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CC(NC(=O)C(F)(F)F)C(=O)N[N+](C)(CC(=O)Nc1ccc(C(C)C)cc1)Cc1ccccc1,
+[C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][Branch2][O],C=CC(C)=CC1(C)SC(=O)C(C)=C1O,4.59,SYQNUQSGEWNWKV-UHFFFAOYSA-N,135403829.0,This molecule is a natural product found in Nocardia and Streptomyces with data available.,,C=CC(C)=CC1(C)SC(=O)C(C)=C1O,
+[O][C][C][O][C][C][Branch1][C][F][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1OCC(F)C(O)C1O,4.59,JEWFVWVAXVTBRL-UHFFFAOYSA-N,,,,OCC1OCC(F)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C([O-])c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1,4.59,YRWKEEDITQJPCZ-UHFFFAOYSA-M,6926600.0,"cid is 6926600,compound_name is 3-[(4-Chlorophenyl)sulfamoyl]thiophene-2-carboxylate,cid_paras is 6926600,Molecular_Weight is 316.8,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 315.9505027,Monoisotopic_Mass is 315.9505027,Topological_Polar_Surface_Area is 123,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is -1,Complexity is 423,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1,
+[C][C][C][Branch1][Ring1][C][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][NH3+1][C][O],CCC(CC)Nc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(C[NH3+])CO,4.59,ZEZFFRWWHKSMEB-UHFFFAOYSA-N,,,,CCC(CC)Nc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(C[NH3+])CO,
+[Br][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N+1][NH1][C][=N][C][Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][#Branch1],Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1,4.59,YWBFPKPWMSWWEA-UHFFFAOYSA-O,,,,Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][NH3+1][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C([NH3+])C=C(CO)C(O)C1O,4.59,WWUMIYBLWZAJTD-UHFFFAOYSA-O,,,,CC(=O)NC1C([NH3+])C=C(CO)C(O)C1O,
+[C][N+1][=C][N][=C][Branch1][C][N][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][#Branch2],C[n+]1cnc(N)c2nc[nH]c21,4.59,YLIQVEPMZVVUEK-UHFFFAOYSA-O,,,,C[n+]1cnc(N)c2nc[nH]c21,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Branch2][O][O][C][C][Branch1][C][O][C][Branch2][Ring2][#C][O][C][C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][N][C][Branch1][C][C][=O][O][C][Branch1][Ring1][C][O][C][Ring2][Ring2][Ring1][O][C][O][C][Branch2][Ring1][Branch1][C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][=Branch1][Ring1][O],CC(=O)NC1C(OC2C(O)C(OC3C(O)C(COC4OC(CO)C(O)C(O)C4O)OC(O)C3NC(C)=O)OC(CO)C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O,4.59,CHKMQRILXVKQHF-UHFFFAOYSA-N,156618396.0,"cid is 156618396,compound_name is Rha(a1-6)Glc(a1-4)[GlcNAc(b1-3)]Gal(b1-3)[Glc(a1-6)]b-GlcNAc,cid_paras is 156618396,Molecular_Weight is 1057.0,XLogP3 is -11.7,Hydrogen_Bond_Donor_Count is 19,Hydrogen_Bond_Acceptor_Count is 30,Rotatable_Bond_Count is 17,Exact_Mass is 1056.38568876,Monoisotopic_Mass is 1056.38568876,Topological_Polar_Surface_Area is 504,""Unit"":""Ų"",Heavy_Atom_Count is 72,Formal_Charge is 0,Complexity is 1730,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 30,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(OC2C(O)C(OC3C(O)C(COC4OC(CO)C(O)C(O)C4O)OC(O)C3NC(C)=O)OC(CO)C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O,
+[O][=C][Branch1][Branch2][N][C][B][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],O=C(NCB(O)O)c1ccccc1[N+](=O)[O-],4.59,JVDXOQKTWCZCLC-UHFFFAOYSA-N,,,CHEMBL2035292,,352628.0
+[O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(O)C(=O)[O-],4.59,HWXBTNAVRSUOJR-UHFFFAOYSA-L,4609868.0,This molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid dianion and a 2-hydroxyglutarate. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-hydroxyglutarate(1-).,,O=C([O-])CCC(O)C(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][=Ring2][Ring1][#Branch2],CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1,4.59,HJWMLCDGRWWLAQ-UHFFFAOYSA-N,,,CHEMBL522387,,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][N][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1],[NH2+]=c1[nH]c(=O)c2nc(CCNc3ccc(C(=O)[O-])cc3)cnc2[nH]1,4.59,DTDQDDMTACYSOK-UHFFFAOYSA-N,,,CHEMBL576455,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],COc1ccc(Nc2cc(C(F)(F)F)ccc2Cl)c(C(=O)[O-])c1,4.59,FYBDCWMCUHIQSM-UHFFFAOYSA-M,,,,COc1ccc(Nc2cc(C(F)(F)F)ccc2Cl)c(C(=O)[O-])c1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)[O-],4.59,NLMXVDDEQFKQQU-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)[O-],
+[C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1],CN(C(=O)CCCn1c(N)nc2cc(Cl)ccc21)C1CCCCC1,4.59,UIWHCBCBZBYNDS-UHFFFAOYSA-N,,,CHEMBL1221977,,227750.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][N][C][N][=N][C][=Branch1][C][=S][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][#Branch1],O=[N+]([O-])c1ccc(CN=NC(=S)NC2OC(CO)C(O)C(O)C2O)cc1,4.59,OCRCKELYYYKLBH-UHFFFAOYSA-N,,,,O=[N+]([O-])c1ccc(CN=NC(=S)NC2OC(CO)C(O)C(O)C2O)cc1,
+[C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][#Branch2][O],C=CC(C)=CC1(C)SC(=O)C(C(C)=O)=C1O,4.59,UBMUOEDBRIIXFH-UHFFFAOYSA-N,,,,C=CC(C)=CC1(C)SC(=O)C(C(C)=O)=C1O,
+[C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][#Branch2][O],C=CC(C)=CC1(C)SC(=O)C(C(C)=O)=C1O,4.59,UBMUOEDBRIIXFH-UHFFFAOYSA-N,,,,C=CC(C)=CC1(C)SC(=O)C(C(C)=O)=C1O,
+[C][C][=C][Branch1][C][O][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][N][=N][Ring1][=C][C][Ring2][Ring1][#Branch1],CC1=C(O)NC(=O)N(Cc2cn(C3OC(CO)C(O)C3O)nn2)C1,4.59,FEIBQYKBLSSMLE-UHFFFAOYSA-N,,,,CC1=C(O)NC(=O)N(Cc2cn(C3OC(CO)C(O)C3O)nn2)C1,
+[C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1],CC1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1,4.59,VLUCXJXOZXEFPA-UHFFFAOYSA-N,,,,CC1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CNC(=O)C(=O)[O-],4.59,BIMZLRFONYSTPT-UHFFFAOYSA-L,,,,O=C([O-])CNC(=O)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC(C(=O)CCC(=O)[O-])C(O)C(O)C(O)CO,4.6,IZVFSUJQAOHESA-UHFFFAOYSA-M,,,,CC(=O)NC(C(=O)CCC(=O)[O-])C(O)C(O)C(O)CO,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][N],O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)[O-])c1,4.6,XMCCOOONGGUOLA-UHFFFAOYSA-M,,,,O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)[O-])c1,
+[C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCC(C(=O)NCCc1ccc(O)cc1)N1C(=O)C2Cc3ccccc3CN2C(=O)C1Cc1ccc(O)cc1,4.6,LFFMQALXZHQVRC-UHFFFAOYSA-N,,,,CCCC(C(=O)NCCc1ccc(O)cc1)N1C(=O)C2Cc3ccccc3CN2C(=O)C1Cc1ccc(O)cc1,
+[C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][O][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][=Branch1][O][C][C][Branch1][Ring1][C][O][N][C][=Branch1][Ring1][=N][O][C][Branch1][C][O][C][Ring1][O][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][P][O],COC1C(CO)OC(OC2C(CO)OC(OC3C(CO)NC(=NO)C(O)C3O)C(O)C2O)C(O)C1O,4.6,INFXBQXKGPGIEV-UHFFFAOYSA-N,,,,COC1C(CO)OC(OC2C(CO)OC(OC3C(CO)NC(=NO)C(O)C3O)C(O)C2O)C(O)C1O,
+[O][=C][NH1][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][Ring1][Branch2],O=c1[nH]cc(F)c(=O)[nH]1,4.6,GHASVSINZRGABV-UHFFFAOYSA-N,3385.0,"This molecule is a white to nearly white crystalline powder; practically odorless. Used as an anti neoplastic drug, chemosterilant for insects. (EPA, 1998), This molecule is a pyrimidine analogue used as an antineoplastic agent to treat multiple solid tumors including colon, rectal, breast, gastric, pancreatic, ovarian, bladder and liver cancer. Fluorouracil is associated with a low rate of transient serum aminotransferase elevations during therapy and has been implicated in rare cases of clinically apparent acute liver injury., This molecule is a nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has a role as a xenobiotic, an environmental contaminant, a radiosensitizing agent, an antineoplastic agent, an immunosuppressive agent and an antimetabolite. It is a nucleobase analogue and an organofluorine compound. It is functionally related to a uracil., This molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid., This molecule is a Nucleoside Metabolic Inhibitor. The mechanism of action of fluorouracil is as a Nucleic Acid Synthesis Inhibitor., This molecule is an antimetabolite fluoropyrimidine analog of the nucleoside pyrimidine with antineoplastic activity. This molecule and its metabolites possess a number of different mechanisms of action. In vivo, fluoruracil is converted to the active metabolite 5-fluoroxyuridine monophosphate (F-UMP); replacing uracil, F-UMP incorporates into RNA and inhibits RNA processing, thereby inhibiting cell growth. Another active metabolite, 5-5-fluoro-2'-deoxyuridine-5'-O-monophosphate (F-dUMP), inhibits thymidylate synthase, resulting in the depletion of thymidine triphosphate (TTP), one of the four nucleotide triphosphates used in the in vivo synthesis of DNA. Other fluorouracil metabolites incorporate into both RNA and DNA; incorporation into RNA results in major effects on both RNA processing and functions., This molecule is a natural product found in Alpinia blepharocalyx, Alpinia roxburghii, and other organisms with data available., This molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid.",CHEMBL185,,
+[C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(O)C([NH3+])c1ccc(C)cc1,4.6,BMHZOSJVDHAFEE-UHFFFAOYSA-O,,,,COC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(O)C([NH3+])c1ccc(C)cc1,
+[C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1],CCCNC(=O)C(O)C(O)C(=O)[O-],4.6,LNEZKQHJUNIZIS-UHFFFAOYSA-M,,,,CCCNC(=O)C(O)C(O)C(=O)[O-],
+[C][O][C][C][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],COCCNC(=[NH2+])NCCCC([NH3+])C(=O)[O-],4.6,XMBSMMCPKFDGEO-UHFFFAOYSA-O,,,,COCCNC(=[NH2+])NCCCC([NH3+])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)CC,4.6,BCBRBXLUZVNKPA-UHFFFAOYSA-K,,,,CCC(C)C(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)CC,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][C][C][=C][C][=C][C][=Branch1][C][=N][NH1][Ring1][#Branch1][=C][Ring1][#C][=C][Ring2][Ring1][Branch1],COc1cccc(-c2cccc(CCc3cccc(=N)[nH]3)c2)c1,4.6,AEVBKBAFFJKFJZ-UHFFFAOYSA-N,11659487.0,"cid is 11659487,compound_name is 6-[2-(3'-Methoxybiphenyl-3-Yl)ethyl]pyridin-2-Amine,cid_paras is 11659487,Molecular_Weight is 304.4,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 304.157563266,Monoisotopic_Mass is 304.157563266,Topological_Polar_Surface_Area is 48.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 349,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL221170,,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],4.6,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][C][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][O],O=C([O-])C1(O)C=CCC(C(O)CO)O1,4.6,ITFIFEKDEVIBCW-UHFFFAOYSA-M,,,,O=C([O-])C1(O)C=CCC(C(O)CO)O1,
+[C][N][C][Branch1][Ring1][N][C][=NH1+1][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][Branch1][C][C][O],CNC(NC)=[NH+]CCCC(NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(N)=O)C(C)O)C(C)O,4.6,JBOOPHJNAWEJLT-UHFFFAOYSA-Q,,,,CNC(NC)=[NH+]CCCC(NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(N)=O)C(C)O)C(C)O,
+[C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][Branch2][O],C=CC(C)=CC1(C)SC(=O)C(C)=C1O,4.6,SYQNUQSGEWNWKV-UHFFFAOYSA-N,135403829.0,This molecule is a natural product found in Nocardia and Streptomyces with data available.,,C=CC(C)=CC1(C)SC(=O)C(C)=C1O,
+[C][C][=Branch1][C][=O][C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][N][C],CC(=O)c1sc(Nc2ccccc2)nc1C,4.6,UIIUOFPGDKBCEZ-UHFFFAOYSA-N,,,CHEMBL1235108,,
+[N][C][=N][C][Branch1][C][N][=N][C][Branch1][=N][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P],Nc1nc(N)nc(OCCOc2ccccc2)n1,4.6,LRQXUZUFSOQMGU-UHFFFAOYSA-N,,,,Nc1nc(N)nc(OCCOc2ccccc2)n1,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][S][C][Branch1][C][C][=N][C][Ring1][=Branch1][C][Ring1][N][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch1][O],CC(=O)NC1C(OC2C(CO)OC3SC(C)=NC3C2O)OC(CO)C(O)C1O,4.6,LKYAPGIOQPWJOV-UHFFFAOYSA-N,,,,CC(=O)NC1C(OC2C(CO)OC3SC(C)=NC3C2O)OC(CO)C(O)C1O,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][O][N][Branch1][C][C][C][Ring1][S][=O],Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,4.6,KSCFJBIXMNOVSH-UHFFFAOYSA-N,3182.0,"This molecule is an oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. It has a role as a bronchodilator agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a muscle relaxant. It is an oxopurine and a member of propane-1,2-diols., This molecule is a theophylline derivative with broncho- and vasodilator properties. It is typically used in the management of asthma, cardiac dyspnea, and bronchitis., This molecule is a xanthine derivative. Dyphilline exerts bronchodilator effects and to a lesser extent vasodilator and diuretic properties. Dyphilline probably acts as a competitive inhibitor of phosphodiesterase which leads to an increase in intracellular cAMP. This results in relaxation of bronchial smooth muscle and other smooth muscles. This molecule may also antagonize adenosine receptors. This molecule is used in the treatment of acute bronchial asthma, chronic bronchitis and emphysema., This molecule is a natural product found in Haplophyllum patavinum and Haplophyllum tuberculatum with data available.",CHEMBL1752,,
+[C][C][=C][N][Branch2][Ring2][O][C][C][C][Branch1][C][O][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][O][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][=N][=O],Cc1cn(C2CC(O)C(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O,4.6,IJDGQXGQAWBJEG-UHFFFAOYSA-N,,,,Cc1cn(C2CC(O)C(CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O,
+[C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1],Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)nc1,4.6,CLEGTVIMOPPIBR-UHFFFAOYSA-N,24812718.0,"cid is 24812718,compound_name is N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide,cid_paras is 24812718,Molecular_Weight is 366.5,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 366.20557608,Monoisotopic_Mass is 366.20557608,Topological_Polar_Surface_Area is 97.1,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 506.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL487431,,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(N)=O)C(=O)[O-],4.6,OLDRYUUXDZSLCN-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(N)=O)C(=O)[O-],
+[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][C][Branch2][Branch1][Branch2][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][S][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1][=N][Ring2][Branch1][Ring1],O=C(NCc1cccc(-c2ccccc2)c1)c1cc(-c2cc(C(=O)NC(C(=O)[O-])C3CCCCC3)nc(C(=O)N3CCCC3Cn3cccc3)c2)cc(C(=O)N2CCCC2C[NH+]2CCCC2)n1,4.6,OURBCKKEKMWLAJ-UHFFFAOYSA-N,,,,O=C(NCc1cccc(-c2ccccc2)c1)c1cc(-c2cc(C(=O)NC(C(=O)[O-])C3CCCCC3)nc(C(=O)N3CCCC3Cn3cccc3)c2)cc(C(=O)N2CCCC2C[NH+]2CCCC2)n1,
+[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2],Cc1oc(-c2ccccc2)nc1COc1cccc(CO)c1,4.6,UPVJJOGZAKVERR-UHFFFAOYSA-N,,,CHEMBL2069625,,356858.0
+[O][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][F],O=C(CO)C(O)C(O)CF,4.6,DZPAPJMTQBXJAM-UHFFFAOYSA-N,11744814.0,"cid is 11744814,compound_name is 5-Deoxy-5-Fluoro-D-Xylulose,cid_paras is 11744814,Molecular_Weight is 152.12,XLogP3 is -1.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 152.04848693,Monoisotopic_Mass is 152.04848693,Topological_Polar_Surface_Area is 77.8,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 0,Complexity is 116,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(CO)C(O)C(O)CF,
+[NH3+1][C][C][O][C][Branch2][Ring2][=Branch2][O][C][C][Branch1][C][NH3+1][C][C][Branch1][C][NH3+1][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=C][O],[NH3+]CC1OC(OC2C([NH3+])CC([NH3+])C(OC3OC(CO)C(O)C([NH3+])C3O)C2O)C(O)C(O)C1O,4.6,SBUJHOSQTJFQJX-UHFFFAOYSA-R,25200943.0,This molecule is a quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of a kanamycin A.,,[NH3+]CC1OC(OC2C([NH3+])CC([NH3+])C(OC3OC(CO)C(O)C([NH3+])C3O)C2O)C(O)C(O)C1O,
+[O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2],O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,4.6,REFJWTPEDVJJIY-UHFFFAOYSA-N,5280343.0,"This molecule appears as yellow needles or yellow powder. Converts to anhydrous form at 203-207 °F. Alcoholic solutions taste very bitter. (NTP, 1992)",CHEMBL50,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,4.6,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1],Cc1nn(C)cc1-c1ccn[nH]1,4.6,LNJKDWJFZASOPC-UHFFFAOYSA-N,,,CHEMBL3289430,,421708.0
+[C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],4.6,RISMBRIWTFPDJH-UHFFFAOYSA-K,,,,CC(NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1cnc[nH]1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],4.6,RISMBRIWTFPDJH-UHFFFAOYSA-K,,,,CC(NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1cnc[nH]1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][NH2+1][C][Branch1][C][O][Branch1][=C][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][O][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCCC(=O)NCCCCC(NC(=O)C1(C(C)O)[NH2+]C(O)(C([NH3+])CCCNC(N)=[NH2+])O1)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O,4.6,VLIIKERFMIHJCO-UHFFFAOYSA-Q,,,,CCCC(=O)NCCCCC(NC(=O)C1(C(C)O)[NH2+]C(O)(C([NH3+])CCCNC(N)=[NH2+])O1)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],4.61,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)[NH3+])C(=O)[O-],4.61,DEVAOIIEXUFHAJ-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)[NH3+])C(=O)[O-],
+[C][O][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring2][Ring1][S][O][C][Branch1][C][N][=O][C][Ring2][Ring1][N][=O],COC1CCCC(C)C(=O)NC2=CC(=O)C(OC)C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O,4.61,HNRWKFBNWMBCDJ-UHFFFAOYSA-N,,,,COC1CCCC(C)C(=O)NC2=CC(=O)C(OC)C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][C][Branch1][C][O][C][Ring1][=Branch1][O],Nc1ncnc2c1ncn2C1OCC(O)C1O,4.61,DTGVOXMKTYPSSO-UHFFFAOYSA-N,6852187.0,"cid is 6852187,compound_name is Beta-D-Erythrofuranosyl-Adenosine,cid_paras is 6852187,Molecular_Weight is 237.22,XLogP3 is -1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 1,Exact_Mass is 237.08618923,Monoisotopic_Mass is 237.08618923,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 294,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2361213,,
+[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],[NH3+]C(CO)C(=O)[O-],4.61,MTCFGRXMJLQNBG-UHFFFAOYSA-N,6857552.0,"This molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of serine. It is a tautomer of a serine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,[NH3+]C(CO)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(O)OC(CO)C(O)C1O,4.61,OVRNDRQMDRJTHS-UHFFFAOYSA-N,899.0,This molecule is a N-acyl-hexosamine.,CHEMBL83479,,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][=N][N][=N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][O],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,4.62,NCEXYHBECQHGNR-UHFFFAOYSA-M,151170673.0,"cid is 151170673,compound_name is 2-Carboxy-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenolate,cid_paras is 151170673,Molecular_Weight is 397.4,XLogP3 is -0.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 6,Exact_Mass is 397.0606657,Monoisotopic_Mass is 397.0606657,Topological_Polar_Surface_Area is 153,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is -1,Complexity is 657.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,
+[O][=C][Branch1][C][O-1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][P][C][=Branch1][C][=O][O-1],O=C([O-])CCC(NC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)[O-])cc1)C(=O)[O-],4.62,NDDOUBGQRWFVQM-UHFFFAOYSA-K,,,,O=C([O-])CCC(NC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)[O-])cc1)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch2][O][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,4.62,SCHVFHRLGMOHRV-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,
+[C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC1OC(O)C(O)C(O)C1O,4.62,SHZGCJCMOBCMKK-UHFFFAOYSA-N,840.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL273741,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C=O)C(C)O,4.62,AGQJMCCBKQTLKC-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C=O)C(C)O,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)[O-],4.62,MUBZPKHOEPUJKR-UHFFFAOYSA-L,71081.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is an oxalate and a dicarboxylic acid dianion. It is a conjugate base of an oxalate(1-).,,O=C([O-])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O],CCC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+])C(C)C)C(C)C)C(=O)O,4.62,SNZZEDGZCRWHCT-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+])C(C)C)C(C)C)C(=O)O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2],Nc1ncnc2c1[nH]c(=O)n2C1CC(O)C(CO)O1,4.62,NDWAUKFSFFRGLF-UHFFFAOYSA-N,14135814.0,"CID is 14135814,compound_name is 6-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one,cid_paras is 14135814,Molecular_Weight is 267.24,XLogP3 is -1.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 267.09675391,Monoisotopic_Mass is 267.09675391,Topological_Polar_Surface_Area is 134,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 370.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1ncnc2c1[nH]c(=O)n2C1CC(O)C(CO)O1,
+[C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][N][Ring1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OC(C)(C)C,4.62,PPSSYXOFPICMQD-UHFFFAOYSA-M,,,,CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OC(C)(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][O][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Branch2][Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C[NH3+])C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],4.62,NVTBJLINSZBTHE-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C[NH3+])C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][N][C][Branch1][C][N][=NH2+1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+],4.62,CDYCVQCRPNNXCN-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+],
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][Ring1][=N][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][O][O],CC(=O)NC1C(=NO)OC(CO)C(O)C1O,4.62,NJBKCLCEXIDHDR-UHFFFAOYSA-N,4436564.0,"cid is 4436564,compound_name is N-[4,5-dihydroxy-2-hydroxyimino-6-(hydroxymethyl)oxan-3-yl]acetamide,cid_paras is 4436564,Molecular_Weight is 234.21,XLogP3 is -1.2,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 234.08518617,Monoisotopic_Mass is 234.08518617,Topological_Polar_Surface_Area is 132,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 294,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(=NO)OC(CO)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(O)C(=O)[O-],4.62,HWXBTNAVRSUOJR-UHFFFAOYSA-L,4609868.0,This molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid dianion and a 2-hydroxyglutarate. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-hydroxyglutarate(1-).,,O=C([O-])CCC(O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(O)C(=O)[O-],4.62,HWXBTNAVRSUOJR-UHFFFAOYSA-L,4609868.0,This molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid dianion and a 2-hydroxyglutarate. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-hydroxyglutarate(1-).,,O=C([O-])CCC(O)C(=O)[O-],
+[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][=C][Ring2][Ring1][Ring1][N][S][Branch1][C][C][=Branch1][C][=O][=O],Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O,4.62,CXQRKICWSCAUGW-UHFFFAOYSA-N,,,CHEMBL469117,,
+[O][C][C][O][C][Branch2][#Branch1][Ring2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Ring2][Ring2][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,4.62,FTNIPWXXIGNQQF-UHFFFAOYSA-N,3710145.0,This molecule is an oligosaccharide.,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][O],CC(C)c1cccc(C(C)C)c1O,4.62,OLBCVFGFOZPWHH-UHFFFAOYSA-N,4943.0,"This molecule is the mostly commonly used parenteral anesthetic agent in the United States, extensively used for minor and outpatient surgical procedures because of its rapid onset and reversal of action, and in intensive care units (ICUs) for maintenance of coma. This molecule has been associated with rare instances of idiosyncratic acute liver injury; in addition, prolonged high dose propofol therapy can cause the “This molecule infusion syndrome” which is marked by bradyarrhythmias, metabolic acidosis, rhabdomyolysis, hyperlipidemia and an enlarged or fatty liver.",CHEMBL526,,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccccc1)C(=O)[O-],4.62,COLNVLDHVKWLRT-UHFFFAOYSA-N,994.0,This molecule is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.,CHEMBL25080,,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccccc1)C(=O)[O-],4.62,COLNVLDHVKWLRT-UHFFFAOYSA-N,994.0,This molecule is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.,CHEMBL25080,,
+[C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CCCCCCCCCCCCOS(=O)(=O)[O-],4.62,MOTZDAYCYVMXPC-UHFFFAOYSA-M,4329331.0,This molecule is an organosulfate oxoanion. It has a role as a xenobiotic. It is a conjugate base of a dodecyl hydrogen sulfate.,,CCCCCCCCCCCCOS(=O)(=O)[O-],
+[C][C][C][C][=Branch1][C][=O][O-1],CCCC(=O)[O-],4.62,FERIUCNNQQJTOY-UHFFFAOYSA-M,104775.0,"This molecule is a short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite and a human metabolite. It is a conjugate base of a butyric acid.",,CCCC(=O)[O-],
+[NH3+1][C][C][=C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1],[NH3+]Cc1csc2ccc(Br)cc12,4.62,DVYWOASQESEKEC-UHFFFAOYSA-O,,,,[NH3+]Cc1csc2ccc(Br)cc12,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring1][O],OCC1[NH2+]CC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,4.62,KCJQDMHUYOITFI-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(CC(C)C)C(=O)[O-],4.62,OFQCAEMOMSDQFY-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][=C][N][Branch2][Ring2][N][C][C][C][C][NH1+1][Branch2][Ring1][S][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring1][P][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#C][=O],Cc1cn(C2CCC[NH+](Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O,4.62,OVDFDRSJZJQKLN-UHFFFAOYSA-O,,,,Cc1cn(C2CCC[NH+](Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O,
+[C][C][Branch1][C][C][C][C][Branch2][N][#Branch1][N][C][=Branch1][C][=O][C][C][S][S][C][C][C][N][C][C][C][S][S][C][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][C][Ring2][Branch1][Ring1][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][Ring2][Branch2][Ring2][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C1CSSCCCN2CCCSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C[NH3+])CC2=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,4.62,YQKZXTAGNHFMOW-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CSSCCCN2CCCSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C[NH3+])CC2=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,
+[N][=C][C][=N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][S],N=Cc1ncc(C(=O)NCc2ccccc2)cn1,4.62,LOHVEJATQLMRBB-UHFFFAOYSA-N,,,,N=Cc1ncc(C(=O)NCc2ccccc2)cn1,
+[C][C][C][Branch1][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][C][=Branch1][C][=O][N][C][Branch2][=C][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][#Branch2][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C([NH3+])CS)C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O)C(C)CC,4.63,YQKSVQLJHJXULC-UHFFFAOYSA-S,,,,CCC(C)C(NC(=O)C([NH3+])CS)C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O)C(C)CC,
+[O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],OCC1OC(NC(=S)N=NCc2cccc(Cl)c2)C(O)C(O)C1O,4.63,PLAAWUYZSHGVAE-UHFFFAOYSA-N,,,,OCC1OC(NC(=S)N=NCc2cccc(Cl)c2)C(O)C(O)C1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,4.63,VTMWIGFDDKXNNX-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=N][C][=N][C][Branch1][C][N][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][NH1][Ring2][Ring1][C],Cc1c(O)cccc1-c1nc2nc(N)nc(OCC3CCCCC3)c2[nH]1,4.63,GTQOUNMUULYWFG-UHFFFAOYSA-N,,,CHEMBL3110223,,401319.0
+[C][C][C][C][=Branch1][C][=O][N][C][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CCCC(=O)NC1C[NH2+]C(CO)C(O)C1O,4.63,VBNOVDONOYTBSV-UHFFFAOYSA-O,,,,CCCC(=O)NC1C[NH2+]C(CO)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][O][#C][N][C][=Branch1][C][=O][C][C][S][S][C][C][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][S][S][Ring2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][Ring2][#Branch1][=N][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C1CSSCC2CC(NC(=O)C[NH3+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CSS2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,4.63,BOQLMYMTJWVCFU-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CSSCC2CC(NC(=O)C[NH3+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CSS2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)Nc1ccccc1C(=O)[O-],4.64,QBYNNSFEMMNINN-UHFFFAOYSA-L,,,,O=C([O-])C(=O)Nc1ccccc1C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][N][C][=N][C][=N][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P],O=C([O-])CNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,4.64,VXTCEUDVOCLEJG-UHFFFAOYSA-M,6949781.0,"cid is 6949781,compound_name is 2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]acetate,cid_paras is 6949781,Molecular_Weight is 344.3,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 344.10351632,Monoisotopic_Mass is 344.10351632,Topological_Polar_Surface_Area is 91.1,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is -1,Complexity is 471,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,
+[O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O],Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O,4.64,RBGFUFBYYJRGBW-UHFFFAOYSA-N,,,CHEMBL1822156,,333328.0
+[C][N][Branch2][Ring2][Branch2][C][C][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][O][C][Ring1][=C][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=NH2+1],CN(CCC([NH3+])CC(=O)NC1C=CC(n2ccc(=O)[nH]c2=O)OC1C(=O)[O-])C(N)=[NH2+],4.64,REIIQZAQCCFGIJ-UHFFFAOYSA-O,,,,CN(CCC([NH3+])CC(=O)NC1C=CC(n2ccc(=O)[nH]c2=O)OC1C(=O)[O-])C(N)=[NH2+],
+[C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CN(C(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],4.64,CPZRYRVSOCXUSE-UHFFFAOYSA-M,,,,CN(C(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][S][C][C][C][Branch2][Branch2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],4.64,NPUXLQDHJYGYCD-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][Branch1][C][C][C][Branch1][#Branch2][N][C][C][C][C][NH2+1][C][Ring1][=Branch1][=N][C][=C][C][=N][N][Ring1][P][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2],CCOc1ccc(Nc2c(C)c(NC3CCC[NH2+]C3)nc3ccnn23)cc1,4.64,WJOUGMPFYANZMI-UHFFFAOYSA-O,,,,CCOc1ccc(Nc2c(C)c(NC3CCC[NH2+]C3)nc3ccnn23)cc1,
+[C][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O],CN1Cc2cc(Br)ccc2NC1=O,4.64,FZPAKYJRNKYQBY-UHFFFAOYSA-N,,,CHEMBL2179381,,367307.0
+[NH3+1][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],4.64,RWSXRVCMGQZWBV-UHFFFAOYSA-M,7048684.0,"This molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.",,[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][=C][C][C][C][C][Ring1][Branch1][Branch1][C][O][C][C][C][Ring1][#Branch1][C][C][=C][C][Branch1][C][O][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C][Ring1][O][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1],C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)[O-],4.64,IXORZMNAPKEEDV-UHFFFAOYSA-M,,,,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)[O-],
+[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][O][C][Branch1][C][C][Branch1][C][C][C],CNC(=O)C(NC(=O)C(CC(C)C)C(CNC(=O)c1nccs1)C(=O)NO)C(C)(C)C,4.65,GAHIXYNNFMCKFQ-UHFFFAOYSA-N,,,,CNC(=O)C(NC(=O)C(CC(C)C)C(CNC(=O)c1nccs1)C(=O)NO)C(C)(C)C,
+[O][=C][Branch1][C][O-1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],O=C([O-])C1OC(O)C(O)C(O)C1O,4.65,AEMOLEFTQBMNLQ-UHFFFAOYSA-M,,,,O=C([O-])C1OC(O)C(O)C(O)C1O,
+[C][N+1][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],C[n+]1ccc(CNC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)cc1,4.65,XPNLMZJVXKGMFM-UHFFFAOYSA-P,,,,C[n+]1ccc(CNC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)cc1,
+[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2],CSc1ccc2c(c1)N(CCC1CCCC[NH+]1C)c1ccccc1S2,4.65,KLBQZWRITKRQQV-UHFFFAOYSA-O,,,,CSc1ccc2c(c1)N(CCC1CCCC[NH+]1C)c1ccccc1S2,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)[O-],4.65,ZVEZCCWWYGDFFQ-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)[O-],
+[C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][C][Branch1][C][C][C],CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C,4.65,NITYDPDXAAFEIT-UHFFFAOYSA-N,,,,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C,
+[O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S],Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,4.65,LUKBXSAWLPMMSZ-UHFFFAOYSA-N,5056.0,"This molecule is a natural product found in Vitis rotundifolia, Vitis amurensis, and other organisms with data available.",CHEMBL2019155,,350248.0
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O],CC(C)(C)CC(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cnco2)cc1,4.65,AWAYHHGNFTVEIB-UHFFFAOYSA-N,,,,CC(C)(C)CC(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cnco2)cc1,
+[C][NH1+1][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],C[NH+](C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1,4.66,GNLAGGCSJGJECE-UHFFFAOYSA-O,,,,C[NH+](C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.66,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=C([O-])C(=O)CS(=O)(=O)[O-],4.66,BUTHMSUEBYPMKJ-UHFFFAOYSA-L,25245217.0,This molecule is an organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a 3-sulfopyruvic acid.,,O=C([O-])C(=O)CS(=O)(=O)[O-],
+[C][C][C][O][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2],CCc1oc2cc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,4.66,VSYGXLAJQDAWCZ-UHFFFAOYSA-N,,,,CCc1oc2cc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][NH1+1][Ring1][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCC[NH+]1CC(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C([NH3+])C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(N)=O)C(C)O,4.66,YQPPEOLUSYBKNT-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCC[NH+]1CC(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C([NH3+])C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(N)=O)C(C)O,
+[NH3+1][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],4.66,RWSXRVCMGQZWBV-UHFFFAOYSA-M,7048684.0,"This molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.",,[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C],C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,4.66,AXOIZCJOOAYSMI-UHFFFAOYSA-N,5314.0,"This molecule is a quaternary ammonium ion that is the bis-choline ester of succinic acid. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is a quaternary ammonium ion and a succinate ester.",CHEMBL703,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O)C(C)O)C(C)O,4.66,FFIQFQPUGZASEV-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O)C(C)O)C(C)O,
+[C][C][=C][C][=C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1][Ring1][=C][=C][C][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch2][=C][Ring2][Branch1][Ring1],Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1,4.66,FIAFUQMPZJWCLV-UHFFFAOYSA-H,3943541.0,This molecule is an organosulfate oxoanion that is the hexanion of suramin resulting from the deprotonation of the six sulfo groups; major species at pH 7.3. It is a conjugate base of a suramin.,,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1,
+[O][=C][Branch1][C][O-1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring2][Ring1][=C],O=C([O-])C1C(c2ccccc2)Sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21,4.66,QSGWJHVTILGJTA-UHFFFAOYSA-M,,,,O=C([O-])C1C(c2ccccc2)Sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21,
+[O][=C][N][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][P][O],O=C1NC(C[NH2+]C(CO)c2ccccc2)C(O)C1O,4.66,KRKSNZJFCXFNFF-UHFFFAOYSA-O,,,,O=C1NC(C[NH2+]C(CO)c2ccccc2)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][=C][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][#Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C1C=CCN1C(=O)C(Cc1ccccc1)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(C)O)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-],4.66,ZCMJBXXXRNZUOD-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C1C=CCN1C(=O)C(Cc1ccccc1)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(C)O)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-],
+[C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],CNC(=O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1,4.66,ZMTWQALRHGTUHL-UHFFFAOYSA-O,,,,CNC(=O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(C)C)C(C)C)C(=O)[O-],4.66,ZSKORNNNYWAIBE-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(C)C)C(C)C)C(=O)[O-],
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],CCNC(=O)c1cccnc1N1CC[NH+](C)CC1,4.66,KCRYVRIFQJRTDD-UHFFFAOYSA-O,,,,CCNC(=O)c1cccnc1N1CC[NH+](C)CC1,
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCC(=O)[O-],4.66,FBUKVWPVBMHYJY-UHFFFAOYSA-M,5461016.0,This molecule is a medium-chain fatty acid anion that is the conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a nonanoic acid.,,CCCCCCCCC(=O)[O-],
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],CC[NH+](CC)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1,4.66,LCVUXYUASXEIMC-UHFFFAOYSA-O,,,,CC[NH+](CC)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1,
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccc(O)cc1)C(=O)[O-],4.66,OUYCCCASQSFEME-UHFFFAOYSA-N,1153.0,"This molecule is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a polar amino acid and an aromatic amino acid. It contains a 4-hydroxybenzyl group. It is functionally related to a propionic acid. It is a conjugate base of a tyrosinium. It is a conjugate acid of a tyrosinate(1-).",CHEMBL108615,,
+[C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH+](C)C)C(=O)NC(C(=O)[O-])C(C)C,4.66,XRWACJZCQRVKNX-UHFFFAOYSA-Q,,,,CC(NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH+](C)C)C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(=O)NCCCCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C([NH3+])CO)C(=O)NCC(=O)[O-],4.66,NWHJYTLHNOFSAJ-UHFFFAOYSA-O,,,,CC(=O)NCCCCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C([NH3+])CO)C(=O)NCC(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-],4.67,IORLGLXGAZZIPS-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,4.67,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[N][C][=N][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][Ring1][=C],Nc1ncc(C(=O)c2cccc(Br)c2)o1,4.67,YDCMMVTWXORJGO-UHFFFAOYSA-N,,,CHEMBL1234904,,
+[O][=C][Branch2][Ring2][#Branch1][O][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Ring1][N][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2],O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,4.67,WMBWREPUVVBILR-UHFFFAOYSA-N,1287.0,This molecule is a catechin.,CHEMBL311663,,46909.0
+[C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring2][Branch1][O][C][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][Ring1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],COC1OC(C(=O)[O-])C(OC2OC(COS(=O)(=O)[O-])C(O)C(O)C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],4.67,LTICUHZXESQTLK-UHFFFAOYSA-J,,,,COC1OC(C(=O)[O-])C(OC2OC(COS(=O)(=O)[O-])C(O)C(O)C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],
+[C][C][=C][C][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][C][Ring1][O][C],CC1=CC([NH3+])c2ccccc2N1CCCCCCCCCCN1c2ccccc2C(N)=CC1C,4.67,MNJJKHQTSIWJCG-UHFFFAOYSA-O,,,,CC1=CC([NH3+])c2ccccc2N1CCCCCCCCCCN1c2ccccc2C(N)=CC1C,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2],CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,4.67,OAZWDJGLIYNYMU-UHFFFAOYSA-N,69048.0,This molecule is a benzenoid aromatic compound.,CHEMBL81595,,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(O)=CC(=O)c1ccccc1,4.67,MNQJVITWJHOBFE-UHFFFAOYSA-M,,,,O=C([O-])C(O)=CC(=O)c1ccccc1,
+[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21,4.67,XSHQBIXMLULFEV-UHFFFAOYSA-N,4877.0,This molecule is a pyrazolopyrimidine. It has a role as a tyrosine kinase inhibitor.,CHEMBL264406,,162589.0
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.68,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O],Cc1onc(-c2ccccc2Cl)c1C(=O)NCB(O)O,4.68,LSXNXXCBOPILJR-UHFFFAOYSA-N,,,CHEMBL324688,,64762.0
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=O)NC(=O)C([NH3+])CCCNC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(=O)[O-],4.68,KRLDJIYFFHNEMM-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=O)NC(=O)C([NH3+])CCCNC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(=O)[O-],
+[C][N][Branch2][Ring2][O][C][C][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][S][N][C][=C][C][Branch1][C][NH3+1][Branch1][C][O][N][C][Ring1][Branch2][=O][O][C][Ring1][#C][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=NH2+1],CN(CCC([NH3+])CC(=O)NC1C=CC(N2C=CC([NH3+])(O)NC2=O)OC1C(=O)[O-])C(N)=[NH2+],4.68,MVFPGTZTOAHVBP-UHFFFAOYSA-P,,,,CN(CCC([NH3+])CC(=O)NC1C=CC(N2C=CC([NH3+])(O)NC2=O)OC1C(=O)[O-])C(N)=[NH2+],
+[O][=C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][N][Ring1][#Branch2],O=C1CC(C(=O)[O-])NC(=O)N1,4.68,UFIVEPVSAGBUSI-UHFFFAOYSA-M,5461056.0,This molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of dihydroorotic acid. It is functionally related to an orotate. It is a conjugate base of a dihydroorotic acid.,,O=C1CC(C(=O)[O-])NC(=O)N1,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,4.68,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccccc1)C(=O)[O-],4.68,COLNVLDHVKWLRT-UHFFFAOYSA-N,994.0,This molecule is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.,CHEMBL25080,,
+[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(F)c1,4.68,GAKOBKPDJJGRIL-UHFFFAOYSA-N,,,CHEMBL1213447,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(C=O)CCCNC(N)=[NH2+])C(C)O)C(C)O,4.68,WLRQDAMLONRBQY-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(C=O)CCCNC(N)=[NH2+])C(C)O)C(C)O,
+[NH3+1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-],4.68,QIVBCDIJIAJPQS-UHFFFAOYSA-N,1148.0,"This molecule is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.",CHEMBL484901,,190578.0
+[O][=C][Branch1][C][O-1][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O],O=C([O-])C(=Cc1ccccc1)Oc1cccc(C(=O)[O-])c1O,4.68,GJZVTQNBNWGGSJ-UHFFFAOYSA-L,,,,O=C([O-])C(=Cc1ccccc1)Oc1cccc(C(=O)[O-])c1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O,4.68,PNBQLZNBXQNGQP-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,4.68,SKXLFLMRNPNEGK-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC([NH3+])Cc1ccccc1,4.68,KWTSXDURSIMDCE-UHFFFAOYSA-O,,,,CC([NH3+])Cc1ccccc1,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][NH1+1][Branch2][Ring1][N][C][C][=C][C][Branch1][=N][C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][I][=C][Ring1][P][O][C][C][Ring2][Ring1][=Branch2],CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCOc3ccccc3)cc(I)c2O)CC1,4.69,QHQZDNCRBPFORJ-UHFFFAOYSA-P,,,,CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCOc3ccccc3)cc(I)c2O)CC1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-],4.69,ZSHVZJMHTBOSLA-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][C],Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1,4.69,IUGDILGOLSSKNE-UHFFFAOYSA-N,76302.0,"This molecule is a bisphenol. It is functionally related to a 1,1,1-trichloro-2,2-diphenylethane.",CHEMBL196585,,118732.0
+[O][=C][Branch1][C][O-1][C][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][S][Ring1][=N],O=C([O-])C(Cc1ccccc1[N+](=O)[O-])=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1,4.69,KFRKRECSIYXARE-UHFFFAOYSA-M,,,,O=C([O-])C(Cc1ccccc1[N+](=O)[O-])=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1,
+[O][=C][N][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][P][C][C][Ring2][Ring1][#Branch1],O=CN1CCN(c2ccc(C=C3C(=O)Nc4ccccc43)cc2)CC1,4.7,ZNFJBJDODKHWED-UHFFFAOYSA-N,5306.0,"This molecule is a substance that inhibits the tyrosine kinase activity of fibroblast growth factor receptor 1, tyrosine phosphorylation of the PDGF receptor and the insulin receptor. (NCI)",,O=CN1CCN(c2ccc(C=C3C(=O)Nc4ccccc43)cc2)CC1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],NC(=[NH2+])c1cc2c(I)cccc2s1,4.7,YERQOXAYAFWFEJ-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2c(I)cccc2s1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][Ring1][#Branch2],O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCOC2,4.7,SNNOZMNTPOIDSI-UHFFFAOYSA-L,,,,O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCOC2,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,4.7,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,4.7,RJKFOVLPORLFTN-UHFFFAOYSA-N,4920.0,This molecule is a corticosteroid hormone.,CHEMBL125608,,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C[NH3+])C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],4.7,YNUHFIALHDPNOG-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C[NH3+])C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][NH1][N][=N][C][=Ring1][Branch1][NH1][Ring1][#Branch2],[NH2+]=c1[nH]c(=O)c2[nH]nnc2[nH]1,4.7,LPXQRXLUHJKZIE-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=O)c2[nH]nnc2[nH]1,
+[C][C][C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C][C][=N][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2],CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,4.7,BNRNXUUZRGQAQC-UHFFFAOYSA-O,,,,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][Ring1][#C],O=c1c2ccccc2oc2ccc(S(=O)(=O)Nc3nnn[nH]3)cc12,4.7,HJWYZPGYPZNDTN-UHFFFAOYSA-N,6102777.0,"cid is 6102777,compound_name is N-(1,4-Dihydro-5H-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide,cid_paras is 6102777,Molecular_Weight is 343.32,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 3,Exact_Mass is 343.03752496,Monoisotopic_Mass is 343.03752496,Topological_Polar_Surface_Area is 135,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 595,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL202311,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,4.7,JINJZWSZQKHCIP-UHFFFAOYSA-M,140510627.0,"cid is 140510627,compound_name is (3R,4R)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate,cid_paras is 140510627,Molecular_Weight is 290.25,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 290.08759147,Monoisotopic_Mass is 290.08759147,Topological_Polar_Surface_Area is 159,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1.0,Complexity is 404.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 4.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])C(O)C(O)C(=O)[O-],4.7,FEWJPZIEWOKRBE-UHFFFAOYSA-L,3806114.0,"This molecule is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.",,O=C([O-])C(O)C(O)C(=O)[O-],
+[C][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(CS)C(=O)N1CCCC1C(=O)[O-],4.7,FAKRSMQSSFJEIM-UHFFFAOYSA-M,,,,CC(CS)C(=O)N1CCCC1C(=O)[O-],
+[C][C][=C][C][=C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1][Ring1][=C][=C][C][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch2][=C][Ring2][Branch1][Ring1],Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1,4.7,FIAFUQMPZJWCLV-UHFFFAOYSA-H,3943541.0,This molecule is an organosulfate oxoanion that is the hexanion of suramin resulting from the deprotonation of the six sulfo groups; major species at pH 7.3. It is a conjugate base of a suramin.,,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][C][C][S][S][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O][C][Branch1][C][O][C][Ring2][Ring1][O][O],Nc1ncnc2c1ncn2C1OC(CSSCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O,4.7,HYGRWPFOTXXMNB-UHFFFAOYSA-N,16741199.0,"cid is 16741199,compound_name is (2s,3s,4r,5r,2's,3's,4'r,5'r)-2,2'-[dithiobis(Methylene)]bis[5-(6-Amino-9h-Purin-9-Yl)tetrahydrofuran-3,4-Diol],cid_paras is 16741199,Molecular_Weight is 564.6,XLogP3 is -2.2,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 7,Exact_Mass is 564.13217087,Monoisotopic_Mass is 564.13217087,Topological_Polar_Surface_Area is 289,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 766,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1ncnc2c1ncn2C1OC(CSSCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.7,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],CC(C)CC1(C(=O)[O-])CC(C(=O)[O-])C(c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1,4.7,ZNCZVHCYBGHCHA-UHFFFAOYSA-L,,,,CC(C)CC1(C(=O)[O-])CC(C(=O)[O-])C(c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1,
+[C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][C][C][C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][Branch2][Ring1][C][C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][C][Ring2][Ring2][=Branch1][Branch1][C][C][C][Ring2][Ring2][O][C][C][C][Ring2][Branch1][C][Ring2][Ring2][#C][C],CC(CCC(=O)[O-])C1CCC2C3CCC4CC(NC(=O)CCC(C(=O)[O-])[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-])CCC4(C)C3CCC12C,4.7,PXQUJGKQZDJTFX-UHFFFAOYSA-K,,,,CC(CCC(=O)[O-])C1CCC2C3CCC4CC(NC(=O)CCC(C(=O)[O-])[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-])CCC4(C)C3CCC12C,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O,4.7,IELFYTAMPAPQAT-UHFFFAOYSA-R,,,,CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O,
+[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][C][N][=N][Ring1][O],Cc1cc(C(F)(F)F)nc(N)n1,4.7,CNTCLEOUAMWZGS-UHFFFAOYSA-N,,,CHEMBL504181,,185874.0
+[C][C][=C][N][=C][C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][N][Ring1][P][Ring1][=C],Cc1cnc2c(NCc3ccncc3)nccn12,4.7,LXRVAGIYXNQOKP-UHFFFAOYSA-N,,,,Cc1cnc2c(NCc3ccncc3)nccn12,
+[C][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][C][=Ring1][N][C][=Branch1][C][=O][O-1],Cc1nc(-c2cccc(Cl)c2)[nH]c1C(=O)[O-],4.7,AZJGRTCDZBQXFC-UHFFFAOYSA-M,,,,Cc1nc(-c2cccc(Cl)c2)[nH]c1C(=O)[O-],
+[C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][O],CC(NC(=O)c1c(F)cccc1-c1ccccc1)B(O)O,4.7,RECZLYSTZKENFF-UHFFFAOYSA-N,,,,CC(NC(=O)c1c(F)cccc1-c1ccccc1)B(O)O,
+[O][=C][Branch1][S][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][NH2+1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OC1CC2CCC(C1)[NH2+]2)c1ccccc1,4.7,AZHSHGVBEAPALY-UHFFFAOYSA-O,,,,O=C(OC1CC2CCC(C1)[NH2+]2)c1ccccc1,
+[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C],Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C,4.7,KEPIKAFUZRKZMT-UHFFFAOYSA-N,5025063.0,"cid is 5025063,compound_name is Bisdionin C,cid_paras is 5025063,Molecular_Weight is 400.4,XLogP3 is -0.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 400.16075115,Monoisotopic_Mass is 400.16075115,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 687,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1738791,,322896.0
+[C][O][C][=C][C][Branch1][N][N][C][=Branch1][C][=NH2+1][N][C][Branch1][C][N][=NH2+1][=C][C][Branch1][Ring1][O][C][=C][Ring1][#C],COc1cc(NC(=[NH2+])NC(N)=[NH2+])cc(OC)c1,4.7,VQKIGKHIRBCYNE-UHFFFAOYSA-P,,,,COc1cc(NC(=[NH2+])NC(N)=[NH2+])cc(OC)c1,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][N][Branch1][C][C][C][=N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][=N][=O],CC(C(=O)[O-])C1=NN(C)C2=NC(=[NH2+])NC(=O)C2C1=O,4.7,ITQYJBCKHRNFFG-UHFFFAOYSA-N,,,,CC(C(=O)[O-])C1=NN(C)C2=NC(=[NH2+])NC(=O)C2C1=O,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(C)CC(NC(=O)C(NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+],4.7,RGGIQTGSEOBBBI-UHFFFAOYSA-S,,,,CC(C)CC(NC(=O)C(NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+],
+[NH3+1][C][C][C][C][C][C][=Branch1][C][=O][O-1],[NH3+]CCCCCC(=O)[O-],4.7,SLXKOJJOQWFEFD-UHFFFAOYSA-N,517030.0,"This molecule is zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid., This molecule is a natural product found in Arabidopsis thaliana, Brassica napus, and other organisms with data available.",CHEMBL1046,,
+[N][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],Nc1nc2ccc(O)cc2[nH]1,4.7,FNSYWIPPPFVBAV-UHFFFAOYSA-N,,,CHEMBL126589,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O,4.7,OMRLTNCLYHKQCK-UHFFFAOYSA-N,,,,CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O,
+[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][F],Cc1ccc(C(N)=[NH2+])cc1F,4.7,PWQHQNWOXBOOTJ-UHFFFAOYSA-O,6927552.0,"cid is 6927552,compound_name is [Amino-(3-fluoro-4-methylphenyl)methylidene]azanium,cid_paras is 6927552,Molecular_Weight is 153.18,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 153.08280149,Monoisotopic_Mass is 153.08280149,Topological_Polar_Surface_Area is 51.6,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 1,Complexity is 153,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccc(C(N)=[NH2+])cc1F,
+[C][S+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,4.7,MEFKEPWMEQBLKI-UHFFFAOYSA-O,1079.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL3560400,,
+[C][C][C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)[O-])C(C)CC,4.7,KBPDNGCJCDHTEX-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)[O-])C(C)CC,
+[C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][O][O],CC(=O)NC1C[NH+]2CCC(O)C2C(O)C1O,4.7,IHKWXDCSAKJQKM-UHFFFAOYSA-O,,,,CC(=O)NC1C[NH+]2CCC(O)C2C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)[O-],4.7,MYRXMMYVQMKJMO-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)[O-],4.7,YARBOBGBIYUVQB-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)[O-],
+[C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][=N][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1,4.7,MJOCJDMQRCJQJF-UHFFFAOYSA-N,,,CHEMBL1785021,,328413.0
+[C][C][=C][N][Branch1][#C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][F][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O],Cc1cn(C2CC(O)C(CF)O2)c(=O)[nH]c1=O,4.7,MYWVPKQWFIVGJZ-UHFFFAOYSA-N,,,,Cc1cn(C2CC(O)C(CF)O2)c(=O)[nH]c1=O,
+[N][C][N][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][N][N][=Ring1][#C],Nc1nc2cnc(-c3ccccc3)cn2n1,4.7,NKIXJKQWFAULJD-UHFFFAOYSA-N,,,,Nc1nc2cnc(-c3ccccc3)cn2n1,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][=N],[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)[O-])nc2[nH]1,4.7,XYQCEJDIFQQSAN-UHFFFAOYSA-N,,,,[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)[O-])nc2[nH]1,
+[C][C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][=N][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch1],CCOc1cc(C(C)(C)C)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1,4.7,OOVOROVEJRZNDO-UHFFFAOYSA-N,,,,CCOc1cc(C(C)(C)C)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1,
+[O][=C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][O][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1NC(c2cccnc2)c2c1n[nH]c2-c1ccccc1,4.7,OHFQLOFZGKOEBH-UHFFFAOYSA-N,,,CHEMBL3609709,,
+[C][C][=C][C][=C][C][Branch2][Branch1][Branch1][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring2][Ring2],Cc1cccc(-n2nc(C(=O)[O-])cc2-c2ccc(OCc3ccc(-c4ccc(C(=O)[O-])o4)cc3)cc2)c1,4.7,ZSLZQFLXJWWMLW-UHFFFAOYSA-L,,,,Cc1cccc(-n2nc(C(=O)[O-])cc2-c2ccc(OCc3ccc(-c4ccc(C(=O)[O-])o4)cc3)cc2)c1,
+[C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch2],COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,4.7,IAKHMKGGTNLKSZ-UHFFFAOYSA-N,2833.0,"This molecule is an alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. It has a role as a microtubule-destabilising agent and a plant metabolite. It is a carbotricyclic compound, an alkaloid, an aromatic ether and a member of acetamides.",CHEMBL87,,
+[C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][O][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2][=C][Ring2][Ring1][#C][C],Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1C,4.7,YJNZNIAEANFDMJ-UHFFFAOYSA-O,,,,Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1C,
+[C][C][=C][C][Branch1][#C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][NH1][Ring1][Branch2][=C][Branch1][C][C][S][Ring1][=C],Cc1cc(-c2cc(C(N)=O)n[nH]2)c(C)s1,4.7,KLVHCUPVBQYXJT-UHFFFAOYSA-N,,,CHEMBL3337972,,428133.0
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],CC(=O)NC(Cc1ccccc1)C(O)C(F)(F)F,4.7,GTMJJAHOTMEBJF-UHFFFAOYSA-N,23586202.0,"cid is 23586202,compound_name is N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide,cid_paras is 23586202,Molecular_Weight is 261.24,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 261.09766318,Monoisotopic_Mass is 261.09766318,Topological_Polar_Surface_Area is 49.3,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 275.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC(Cc1ccccc1)C(O)C(F)(F)F,
+[C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,4.71,YAEIKQDHLCFGAA-UHFFFAOYSA-O,,,,COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,
+[C][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(CCCC[NH+](C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+],4.71,SIZLOJWDXLSSNU-UHFFFAOYSA-Q,,,,CC(CCCC[NH+](C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+],
+[O][C][C][O][C][Branch1][P][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][C][O],OCC1OC2(CC(c3ccccc3)=NO2)C(O)C(O)C1O,4.71,YLTDNVVQKRHCJP-UHFFFAOYSA-N,,,,OCC1OC2(CC(c3ccccc3)=NO2)C(O)C(O)C1O,
+[NH3+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][=N][O][Ring1][Branch1],[NH3+]C(C(=O)[O-])C1CC=NO1,4.71,CHVHVQLSTPEEOL-UHFFFAOYSA-N,,,,[NH3+]C(C(=O)[O-])C1CC=NO1,
+[C][NH2+1][C][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],C[NH2+]C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,4.71,VGKDLMBJGBXTGI-UHFFFAOYSA-O,,,,C[NH2+]C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,
+[N][=C][N][=C][Branch2][Ring1][Branch1][N][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][Ring1][N][=O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1],N=C1N=C(NCCCOc2ccc(C(=O)[O-])cc2)C(N=O)C(=O)N1,4.71,QCXITPZVGQTANV-UHFFFAOYSA-M,,,,N=C1N=C(NCCCOc2ccc(C(=O)[O-])cc2)C(N=O)C(=O)N1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)[O-],4.71,YTPHHPCZOCVCER-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)[O-],
+[NH3+1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-],4.71,QIVBCDIJIAJPQS-UHFFFAOYSA-N,1148.0,"This molecule is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.",CHEMBL484901,,190578.0
+[C][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring2][Ring1][C][=C][C][=C][N][=C][C][Branch2][Ring1][Branch1][C][Branch1][Ring1][C][NH3+1][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=N][Ring1][Branch2][=C][Ring2][Ring1][C][=C][Ring2][Ring1][O],Cc1cc(N)nc(C=Cc2cncc(C(C[NH3+])Cc3cc(C)cc(N)n3)c2)c1,4.71,SGYREMLQWVQTMZ-UHFFFAOYSA-O,,,,Cc1cc(N)nc(C=Cc2cncc(C(C[NH3+])Cc3cc(C)cc(N)n3)c2)c1,
+[C][N][C][=C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],Cn1cc(OC2OC(CO)C(O)C(O)C2O)c2ccccc21,4.71,FDECOIVNOJUVCV-UHFFFAOYSA-N,24802301.0,"cid is 24802301,compound_name is N-Methylindoxyl-beta-D-galactopyranoside monohydrate,cid_paras is 24802301,Molecular_Weight is 309.31,XLogP3 is -0.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 309.12123733,Monoisotopic_Mass is 309.12123733,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 383.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cn1cc(OC2OC(CO)C(O)C(O)C2O)c2ccccc21,
+[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)Cc1ccccc1,4.72,KXUHSQYYJYAXGZ-UHFFFAOYSA-N,10870.0,This molecule is a clear colorless liquids with an aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL195882,,116089.0
+[C][S][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][Branch1][C][O][C][=N][C][=C][S][Ring1][Branch1],CSCCC([NH3+])C(O)(O)c1nccs1,4.72,NPPGNJAWTLSRQG-UHFFFAOYSA-O,,,,CSCCC([NH3+])C(O)(O)c1nccs1,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Ring2][Ring1][=C][=O],CC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC1CCCCNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC1=O,4.72,HZYANWGIDIEHHE-UHFFFAOYSA-O,,,,CC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC1CCCCNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC1=O,
+[O][=C][NH1][C][=N][C][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,4.72,IWKXDMQDITUYRK-UHFFFAOYSA-O,,,,O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,
+[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][Branch2],O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,4.72,RTIXKCRFFJGDFG-UHFFFAOYSA-N,5281607.0,"These molecules is a dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7. It has a role as an anti-inflammatory agent, an antineoplastic agent, an antioxidant, a hepatoprotective agent, an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor and a plant metabolite. It is a dihydroxyflavone and a 7-hydroxyflavonol., This molecule is a natural product found in Scutellaria amoena, Lonicera japonica, and other organisms with data available., This molecule is found in carrot. Chrysin is a naturally occurring flavone chemically extracted from the blue passion flower (Passiflora caerulea). Honeycomb also contains small amounts. It is also reported in Oroxylum indicum or Indian trumpetflower. (Wikipedia).",CHEMBL117,,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C([NH3+])C(=O)[O-],4.72,AGPKZVBTJJNPAG-UHFFFAOYSA-N,57397079.0,This molecule is a natural product found in Mus musculus and Daphnia magna with data available.,,CCC(C)C([NH3+])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C([NH3+])C(=O)[O-],4.72,AGPKZVBTJJNPAG-UHFFFAOYSA-N,57397079.0,This molecule is a natural product found in Mus musculus and Daphnia magna with data available.,,CCC(C)C([NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(C)CC(NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+],4.72,YJXCUQUXYWQIAV-UHFFFAOYSA-S,,,,CC(C)CC(NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+],
+[C][N][C][Branch1][Ring1][N][C][=NH1+1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CNC(NC)=[NH+]CCCC(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C[NH3+])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)[O-],4.72,HWEPDUJVGFKFKI-UHFFFAOYSA-P,,,,CNC(NC)=[NH+]CCCC(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C[NH3+])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)[O-],
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][S][O][C][O][Ring1][=Branch1],COc1cccc2c1cc(C(=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3,4.72,KTEBZKXXNMHJFH-UHFFFAOYSA-L,,,,COc1cccc2c1cc(C(=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][S],O=C1NC(=O)C(Cc2c[nH]c3ccccc23)N1,4.72,RUUREKIGAKIKIL-UHFFFAOYSA-N,10537406.0,"cid is 10537406,compound_name is 5-(1H-indol-3-ylmethyl)-(115N)1,3-diazolidine-2,4-dione,cid_paras is 10537406,Molecular_Weight is 230.23,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 230.08216150,Monoisotopic_Mass is 230.08216150,Topological_Polar_Surface_Area is 74,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 345,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL198830,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1],O=C([O-])c1ccc(CCCNS(=O)(=O)c2ccsc2C(=O)[O-])cc1,4.72,RHIBLGJRPQSXPL-UHFFFAOYSA-L,,,,O=C([O-])c1ccc(CCCNS(=O)(=O)c2ccsc2C(=O)[O-])cc1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][Ring1][O],Cc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1,4.72,YXZULINHSYINAQ-UHFFFAOYSA-N,,,CHEMBL3233209,,
+[O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][NH1][C][Branch1][C][Br][=C][Branch1][C][Br][C][=Ring1][#Branch1][Br],Oc1c(Br)cccc1-c1[nH]c(Br)c(Br)c1Br,4.72,ICQYFNOAENEHOW-UHFFFAOYSA-N,,,,Oc1c(Br)cccc1-c1[nH]c(Br)c(Br)c1Br,
+[C][C][C][C][=N][N][C][Branch1][=C][N][C][C][=C][C][=C][N][Branch1][C][O][C][Ring1][#Branch1][=C][C][Branch1][N][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][=N][C][=Ring2][Ring1][O][Ring2][Ring1][Branch2],CCc1cnn2c(NCC3=CC=CN(O)C3)cc(N3CCCCC3CCO)nc12,4.72,QNFYIRQEXVHJMR-UHFFFAOYSA-N,,,,CCc1cnn2c(NCC3=CC=CN(O)C3)cc(N3CCCCC3CCO)nc12,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1,4.72,YYGKSMKAYKZSBC-UHFFFAOYSA-N,6539478.0,"cid is 6539478,compound_name is 3-[(3-Chloro-4-Hydroxyphenyl)amino]-4-(3-Chlorophenyl)-1h-Pyrrole-2,5-Dione,cid_paras is 6539478,Molecular_Weight is 349.2,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 348.0068476,Monoisotopic_Mass is 348.0068476,Topological_Polar_Surface_Area is 78.4,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 537,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL160333,,94268.0
+[N][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nonc1C(=O)c1ccccc1,4.72,FSUWRFXTSWSYPV-UHFFFAOYSA-N,,,,Nc1nonc1C(=O)c1ccccc1,
+[C][=C][C][N][C][=Branch1][C][=O][C][NH1][C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=N][C][=Ring1][S][N][Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch2][=O],C=CCn1c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc2n(CCCC)c1=O,4.73,XFOWZKUTPKXWIE-UHFFFAOYSA-N,,,CHEMBL120293,,
+[C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,4.73,YAEIKQDHLCFGAA-UHFFFAOYSA-O,,,,COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,
+[C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,4.73,YAEIKQDHLCFGAA-UHFFFAOYSA-O,,,,COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1,
+[C][C][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1],CCc1nnc(N)s1,4.73,QXTRPGAMVIONMK-UHFFFAOYSA-N,26444.0,"This molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazole substituted by an amino group at position 2 and an ethyl group at position 5 respectively. It is an aromatic amine and a member of thiadiazoles. It derives from a hydride of a 1,3,4-thiadiazole.",CHEMBL568688,,
+[C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(=O)N1CCCC1C(=O)[O-],4.73,GNMSLDIYJOSUSW-UHFFFAOYSA-M,,,,CC(=O)N1CCCC1C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][Ring1][O][=C][Ring1][P],CC(=O)Nc1cccc(-c2nc(=O)c(O)c(C(=O)[O-])[nH]2)c1,4.73,YVWVRDSWELUHOD-UHFFFAOYSA-M,,,,CC(=O)Nc1cccc(-c2nc(=O)c(O)c(C(=O)[O-])[nH]2)c1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch2][Branch2][Branch1][N][C][=Branch1][C][=O][C][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CO)C(C)O)C(C)C)C(C)C)C(=O)NC(C)C(=O)[O-],4.74,QVLJXYGWQYAPHM-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CO)C(C)O)C(C)C)C(C)C)C(=O)NC(C)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.74,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.74,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][P][C][C][Branch1][C][NH3+1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][S][O],Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,4.74,LMXOHSDXUQEUSF-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,
+[O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring1],O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,4.74,FTVWIRXFELQLPI-UHFFFAOYSA-N,932.0,"This molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones., This molecule is a natural product found in Prunus mume, Helichrysum cephaloideum, and other organisms with data available.",CHEMBL32571,,14395.0
+[C][O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][NH1+1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C],COCCCN(C(=O)c1ccc(Cl)cc1)C1CCC[NH+](CCc2ccccc2)C1,4.74,OOUGHDJEJNMXSV-UHFFFAOYSA-O,,,,COCCCN(C(=O)c1ccc(Cl)cc1)C1CCC[NH+](CCc2ccccc2)C1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][P][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,4.74,CILYIEBUXJIHCO-UHFFFAOYSA-M,146681084.0,This molecule is the conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose.,,CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[O][=C][Branch1][Ring1][N][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],O=C(NO)c1cccc(O)c1,4.74,IRGXGFPSYHAJER-UHFFFAOYSA-N,24701909.0,"cid is 24701909,compound_name is N,3-dihydroxybenzamide,cid_paras is 24701909,Molecular_Weight is 153.14,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 153.042593085,Monoisotopic_Mass is 153.042593085,Topological_Polar_Surface_Area is 69.6,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 149.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL232053,,146929.0
+[O][C][C][N+1][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][#Branch2][O],OC1C[N+]2CCCC(O)C2C1O,4.74,KCQBJMQEMIBSAT-UHFFFAOYSA-N,,,,OC1C[N+]2CCCC(O)C2C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Ring2][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][O][C][Ring2][Ring1][=N][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(NC(=O)c3ccccc3)C2O)C1O,4.74,JFFBUTBBFNFRHC-UHFFFAOYSA-N,,,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(NC(=O)c3ccccc3)C2O)C1O,
+[N][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=Branch1][=Branch1][=C][Ring1][=C][Ring1][#Branch2][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2],Nc1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)cc1,4.74,DTGCLOCEXRIHBE-UHFFFAOYSA-M,,,,Nc1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)cc1,
+[N][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,4.74,VSPFURGQAYMVAN-UHFFFAOYSA-O,,,,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][=Ring2][Ring1][=Branch1],CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1,4.74,DHNYNLNKNQJSHF-UHFFFAOYSA-N,10915062.0,"cid is 10915062,compound_name is 1-[1-(3-Aminophenyl)-3-Tert-Butyl-1h-Pyrazol-5-Yl]-3-Phenylurea,cid_paras is 10915062,Molecular_Weight is 349.4,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 349.19026037,Monoisotopic_Mass is 349.19026037,Topological_Polar_Surface_Area is 85,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 471,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL87580,,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,4.74,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[C][O][C][=C][C][=C][Branch1][P][C][S][C][=C][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring1][S],COc1ccc(CSc2cc(N)nc(N)n2)cc1,4.74,SMBANLHZRGNZKV-UHFFFAOYSA-N,,,CHEMBL577502,,203463.0
+[C][C][=Branch1][S][=N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][=N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(=NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)=NC(=O)OCc1ccccc1)C(C)C)C(C)C,4.74,OXBYHVXFQHOVTN-UHFFFAOYSA-N,,,,CC(=NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)=NC(=O)OCc1ccccc1)C(C)C)C(C)C,
+[C][S+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,4.74,MEFKEPWMEQBLKI-UHFFFAOYSA-O,1079.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL3560400,,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],4.74,XDFAAMMAHSRPPD-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])c1ccccc1Cc1ccccc1,4.74,FESDHLLVLYZNFY-UHFFFAOYSA-M,6951338.0,"cid is 6951338,compound_name is ACS No 174,cid_paras is 6951338,Molecular_Weight is 211.23,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 211.075904589,Monoisotopic_Mass is 211.075904589,Topological_Polar_Surface_Area is 40.1,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is -1,Complexity is 225,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccccc1Cc1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CO)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,4.74,AVMXWJZRNWBVML-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CO)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,
+[C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring1][=N][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],COC1OC(C(=O)[O-])C(OC2OC(CO)C(O)C(O)C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],4.74,TUTSEXRYLOLBDH-UHFFFAOYSA-K,,,,COC1OC(C(=O)[O-])C(OC2OC(CO)C(O)C(O)C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],
+[C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)[O-])C(C)C,4.74,VGCRBMVPBQZYIB-UHFFFAOYSA-O,,,,CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][=C][Ring1][#C][NH1][Ring2][Ring1][C],Cc1ccccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1,4.74,DJXADPDNJXCWOH-UHFFFAOYSA-N,,,CHEMBL3110221,,401318.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Ring1][P][=O],CC(C)C1NC(=O)N(Cc2ccc(C(C)(C)C)cc2)C1=O,4.74,CTDZHQXPMZUNNH-UHFFFAOYSA-N,,,CHEMBL2324309,,
+[C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][Ring1][P][N][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N],COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1,4.74,ODLXCGSAEOWAKV-UHFFFAOYSA-N,11555479.0,"cid is 11555479,compound_name is 1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione,cid_paras is 11555479,Molecular_Weight is 524.6,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 524.21586598,Monoisotopic_Mass is 524.21586598,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 886,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL202012,,123202.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring1],O=C([O-])c1ccc(CNS(=O)(=O)c2ccsc2C(=O)[O-])cc1,4.74,BOCCCOLXVOSQOY-UHFFFAOYSA-L,,,,O=C([O-])c1ccc(CNS(=O)(=O)c2ccsc2C(=O)[O-])cc1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1,4.74,CGIGDMFJXJATDK-UHFFFAOYSA-M,,,,COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1,
+[NH2+1][=C][NH1][C][=Branch1][C][=S][C][NH1][C][=N][C][=Ring1][Branch1][NH1][Ring1][#Branch2],[NH2+]=c1[nH]c(=S)c2[nH]cnc2[nH]1,4.74,WYWHKKSPHMUBEB-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=S)c2[nH]cnc2[nH]1,
+[C][NH1+1][C][C][C][Branch2][Ring2][Ring2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][Ring2][Ring1][Ring2][=Ring1][=C][C][Branch1][C][O][C][Ring2][Ring1][O],C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,4.74,BIIVYFLTOXDAOV-UHFFFAOYSA-O,29410661.0,This molecule is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of an alvocidib.,,C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,
+[O][=C][Branch1][Ring1][C][O][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C(CO)NC1OC(CO)C(O)C(O)C1O,4.75,DIGPTJYOVRRBRM-UHFFFAOYSA-N,,,,O=C(CO)NC1OC(CO)C(O)C(O)C1O,
+[C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],4.75,GNKAPOKTKAXONQ-UHFFFAOYSA-P,,,,CC(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],
+[C][O][C][=C][C][=C][C][C][=C][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Ring1][=Branch1][=C][C][=N+1][Ring1][#Branch2][C][C][Ring1][=C][C][Ring2][Ring1][C][O][C][O][C][O][Ring1][#C],COC1=CC=C2Cc3c4cc5c(cc4cc[n+]3CC2C1OC)OCO5,4.75,JJXBRLIAZXIXDD-UHFFFAOYSA-N,,,,COC1=CC=C2Cc3c4cc5c(cc4cc[n+]3CC2C1OC)OCO5,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,4.75,KNTGKLJEGLOHJW-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][Branch1][C][N][=O],CC(C)CC([NH3+])C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CS)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)NC(CCCC[NH3+])C(N)=O,4.75,XLWGOSCDXZKYLC-UHFFFAOYSA-P,,,,CC(C)CC([NH3+])C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CS)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)NC(CCCC[NH3+])C(N)=O,
+[C][C][Branch1][C][NH3+1][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C],CC([NH3+])C1CCC(C(=O)Nc2ccncc2)CC1,4.76,IYOZTVGMEWJPKR-UHFFFAOYSA-O,,,,CC([NH3+])C1CCC(C(=O)Nc2ccncc2)CC1,
+[C][C][C][N][N][=C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][N][=C][Ring1][O][C][=N][O][N][=C][Ring1][Branch1][N],CCCn1nc(-c2nonc2N)nc1-c1nonc1N,4.76,DGIPABZQVBYBEX-UHFFFAOYSA-N,1907917.0,"CID is 1907917,compound_name is 4-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1-propyl-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-amine,cid_paras is 1907917,Molecular_Weight is 277.24,XLogP3 is -0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 4,Exact_Mass is 277.10357063,Monoisotopic_Mass is 277.10357063,Topological_Polar_Surface_Area is 161,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 335.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCn1nc(-c2nonc2N)nc1-c1nonc1N,
+[O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][NH1+1][C][C][C][Ring2][Ring1][C][C][C][Ring1][=Branch1],OC1(c2ccc(-c3ccccc3)cc2)C[NH+]2CCC1CC2,4.76,WPCQYFUQHBLGAX-UHFFFAOYSA-O,,,,OC1(c2ccc(-c3ccccc3)cc2)C[NH+]2CCC1CC2,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.76,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,4.76,MQPXOVRKKPPKFZ-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][C][Ring1][N][Ring1][Branch1],O=C([O-])c1ccc([N+](=O)[O-])c2c1NC(C(=O)[O-])C1CCCC21,4.76,MZDQBXPDWNZDFZ-UHFFFAOYSA-L,,,,O=C([O-])c1ccc([N+](=O)[O-])c2c1NC(C(=O)[O-])C1CCCC21,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.76,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[C][C][Branch1][C][O][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],CC(O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(N)=O,4.76,SVBYDGLKXOFHDW-UHFFFAOYSA-P,,,,CC(O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(N)=O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,4.76,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring2][Branch1][O][C][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][Ring1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],COC1OC(C(=O)[O-])C(OC2OC(COS(=O)(=O)[O-])C(O)C(O)C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],4.76,LTICUHZXESQTLK-UHFFFAOYSA-J,,,,COC1OC(C(=O)[O-])C(OC2OC(COS(=O)(=O)[O-])C(O)C(O)C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],
+[O][=C][Branch2][Ring2][=N][N][C][=N][N+1][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][NH1+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][Ring1][#C][C][=C][C][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2][C][C][C][Ring1][Ring1],O=C(Nc1n[n+]2c(-c3ccc(C[NH+]4CCS(=O)(=O)CC4)cc3)cccc2[nH]1)C1CC1,4.76,RIJLVEAXPNLDTC-UHFFFAOYSA-P,,,,O=C(Nc1n[n+]2c(-c3ccc(C[NH+]4CCS(=O)(=O)CC4)cc3)cccc2[nH]1)C1CC1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,4.76,AJWMXYPQOHMYTI-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,
+[C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1],CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12,4.77,LUJVUUWNAPIQQI-UHFFFAOYSA-N,2192.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL8512,,
+[C][C][=C][C][=N][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][Branch2][N+1][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CC(O)C(O)C(O)CO)c2cc1C,4.77,AUNGANRZJHBGPY-UHFFFAOYSA-O,23422223.0,"cid is 23422223,compound_name is 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1H-benzo[g]pteridin-10-ium-2,4-dione,cid_paras is 23422223,Molecular_Weight is 377.4,XLogP3 is -1.3,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 377.1461094,Monoisotopic_Mass is 377.1461094,Topological_Polar_Surface_Area is 156,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 1,Complexity is 578.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CC(O)C(O)C(O)CO)c2cc1C,
+[N][C][=N][C][=C][C][Branch1][N][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][=N][Ring1][=N],Nc1nccc(-c2cc(Cl)sc2Cl)n1,4.77,PAPYICJQRHSQGK-UHFFFAOYSA-N,,,,Nc1nccc(-c2cc(Cl)sc2Cl)n1,
+[C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][O][C][C][O][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring1][=O],Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O,4.77,HDMHBHNRWDNNCD-UHFFFAOYSA-N,64993.0,"This molecule is a pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidone, an aryl sulfide and a primary alcohol. It is functionally related to a thymine.",CHEMBL31871,,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][O],CC(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(N)=O)C(C)O,4.77,JXAINQXOBFILPI-UHFFFAOYSA-N,,,,CC(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(N)=O)C(C)O,
+[C][C][C][C][N][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=C][Branch1][C][N][N][=C][Branch1][C][F][N][=C][Ring1][Branch2][Ring2][Ring1][Branch1],CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c(N)nc(F)nc21,4.77,ARWHTQLGMWHTAZ-UHFFFAOYSA-N,,,CHEMBL109822,,
+[C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1],CC(=O)NCCc1c[nH]cn1,4.77,XJWPISBUKWZALE-UHFFFAOYSA-N,69602.0,This molecule is a member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. It has a role as a human metabolite. It is a member of acetamides and a member of imidazoles. It is functionally related to a histamine.,CHEMBL1230893,,
+[C][NH2+1][C][C][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O],C[NH2+]CCCCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O,4.77,NGXPVZAFGFENQW-UHFFFAOYSA-Q,,,,C[NH2+]CCCCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CC(=O)[O-],4.77,KWIUHFFTVRNATP-UHFFFAOYSA-N,247.0,"This molecule is a modified amino acid consisting of glycine with three methyl groups that serves as a methyl donor in several metabolic pathways and is used to treat the rare genetic causes of homocystinuria. This molecule has had only limited clinical use, but has not been linked to instances of serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL1182,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][S][C][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],COc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O,4.77,UMMYTDJYDSTEMB-UHFFFAOYSA-N,6852165.0,"cid is 6852165,compound_name is 2-((9H-Purin-6-ylthio)methyl)-5-chloro-3-(2-methoxyphenyl)quinazolin-4(3H)-one,cid_paras is 6852165,Molecular_Weight is 450.9,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 450.0665726,Monoisotopic_Mass is 450.0665726,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 699,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1213083,,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)[O-],4.77,MUBZPKHOEPUJKR-UHFFFAOYSA-L,71081.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is an oxalate and a dicarboxylic acid dianion. It is a conjugate base of an oxalate(1-).,,O=C([O-])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO,4.77,DAAUVSVERFXBSX-UHFFFAOYSA-N,,,,CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][C][=C][C][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=N][C][Ring2][Ring1][P][C],CC1CCC2(C(=O)[O-])CCC3(C)C(C=CC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C,4.77,YPDMKRBVIPNCNW-UHFFFAOYSA-M,,,,CC1CCC2(C(=O)[O-])CCC3(C)C(C=CC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][#Branch2][N][C][=Branch1][C][=O][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C(NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(C)C)C(C)O)C(=O)[O-],4.77,WFXZOZMBLFPGAW-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(NC(=O)C(NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(C)C)C(C)O)C(=O)[O-],
+[C][S][C][C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C],CSCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(N)=O)C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,4.77,OLLATZWLQXKRHY-UHFFFAOYSA-N,,,,CSCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(N)=O)C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,
+[C][C][O][C][=C][C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][N][=C][Ring2][Ring1][C][N][=C][C][=C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][O-1],CCOc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)[O-],4.77,MVWFAKKKMGICFP-UHFFFAOYSA-M,,,,CCOc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],4.77,VVUIJRJKEWEZEW-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],
+[C][C][C][C][C][C][C][C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCCCCCCC[NH2+]C1C=C(CO)C(O)C(O)C1O,4.77,UPZUHYMBTUUPML-UHFFFAOYSA-O,,,,CCCCCCCC[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[C][C][N][C][=C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=O],CCn1ccn(C(=O)NC(C(=O)NCB(O)O)c2ccc(O)cc2)c(=O)c1=O,4.77,VFZCHJQIIUDDPB-UHFFFAOYSA-N,,,,CCn1ccn(C(=O)NC(C(=O)NCB(O)O)c2ccc(O)cc2)c(=O)c1=O,
+[N][C][=Branch1][C][=NH2+1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N],NC(=[NH2+])N1CCN(c2ccc(Cl)cc2)CC1,4.77,HYVSDWLVUBTZRD-UHFFFAOYSA-O,,,,NC(=[NH2+])N1CCN(c2ccc(Cl)cc2)CC1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O,4.77,MWFQRCYBSMJQFE-UHFFFAOYSA-K,,,,CC(C)CC(NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][C][O][C][S][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][=Ring1][S][N][C][=C][Ring2][Ring1][=Branch2],COc1ccc(C(O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)cc1,4.77,SWTPEMJNTVKBFX-UHFFFAOYSA-N,,,,COc1ccc(C(O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)cc1,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F],O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1C(F)(F)F,4.77,NADUQTKHANBUDE-UHFFFAOYSA-N,,,,O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1C(F)(F)F,
+[O][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][#C][Ring1][=Branch2],O=c1c(O)cccc2cc(O)c(O)c(O)c12,4.77,WDGFFVCWBZVLCE-UHFFFAOYSA-N,135403797.0,"This molecule is a cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has a role as an antibacterial agent, an antioxidant, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a protective agent. It is a tetrol, a cyclic ketone and a member of phenols. It derives from a hydride of a 5H-benzocycloheptene.",CHEMBL66953,,35504.0
+[O][=C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][N],O=C1CC(=O)c2cc(Br)ccc2O1,4.77,MLRXGWUKIZWUAB-UHFFFAOYSA-N,,,,O=C1CC(=O)c2cc(Br)ccc2O1,
+[C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=N][C][=Branch1][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],Cc1cccc(-c2ccc(C3CC3C3=NC(=N)N(C)C(=O)C3)cc2)c1,4.77,SMAVSBMZACVHIM-UHFFFAOYSA-N,,,,Cc1cccc(-c2ccc(C3CC3C3=NC(=N)N(C)C(=O)C3)cc2)c1,
+[C][S][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)O)C(=O)NC(CC(C)C)C(=O)[O-],4.77,COIDBISIZYKGCY-UHFFFAOYSA-N,,,,CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)O)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][S][C][Ring2][Ring1][Branch1],CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)C2SC1,4.77,XIURVHNZVLADCM-UHFFFAOYSA-M,7048634.0,This molecule is a carboxylic acid anion. It is a conjugate base of a cefalotin.,,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)C2SC1,
+[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][N][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][=N][Ring1][=C],CCNc1nc(Cl)nc(NC(C)(C#N)CC)n1,4.77,IUCVBFHDSFSEIK-UHFFFAOYSA-N,3522487.0,"This molecule is a 1,3,5-triazinylamino nitrile, a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It is functionally related to a cyanazine.",,CCNc1nc(Cl)nc(NC(C)(C#N)CC)n1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,4.78,QBLSPHPYZUTIDT-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=C][Branch1][N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][C][O][NH1][Ring1][=C],[NH2+]=c1[nH]c(=O)c2c(nc(S)n2CCO)[nH]1,4.78,OYFBJNRCXXDVIZ-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=O)c2c(nc(S)n2CCO)[nH]1,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)CC(O)C(CC1CCCCC1)NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)[O-],4.79,UYUPAZNZXXOTIF-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)CC(O)C(CC1CCCCC1)NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])c1ccccc1,4.79,PXXJHWLDUBFPOL-UHFFFAOYSA-O,444655.0,This molecule is a carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of a benzamidine.,,NC(=[NH2+])c1ccccc1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],O=C([O-])C(=O)CC(O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1,4.79,TYXLBNOMIUDNBP-UHFFFAOYSA-M,,,,O=C([O-])C(=O)CC(O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1,
+[O][C][C][O][C][Branch2][Ring1][Branch2][N][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=N][Ring1][#C][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch1][O],OCC1OC(n2cc(-c3ccc4ccccc4c3)nn2)C(O)C(O)C1O,4.79,BQMXQDYTYFMQSE-UHFFFAOYSA-N,,,,OCC1OC(n2cc(-c3ccc4ccccc4c3)nn2)C(O)C(O)C1O,
+[C][=C][C][C][=C][C][Branch1][Ring1][O][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][=Branch1][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][Ring1][O][C][C][C][Branch1][C][C][C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][#Branch1][N][C][Ring2][Ring2][Branch1][=O][C][Ring1][=N][=O],C=C1CC=CC(OC)C(OC(N)=O)C(=C)CC(C)C(O)C(OC)CC(C)CC2=C(OC)C(=O)C(C)=C(NC1=O)C2=O,4.79,XTYXPYCZRKEWNZ-UHFFFAOYSA-N,,,,C=C1CC=CC(OC)C(OC(N)=O)C(=C)CC(C)C(O)C(OC)CC(C)CC2=C(OC)C(=O)C(C)=C(NC1=O)C2=O,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,4.79,PBVKXGVHAMOUSG-UHFFFAOYSA-P,,,,CC(C)CC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][Branch2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(=O)[O-],4.79,BGSSKQPOKOHXTD-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)O)C(C)C,4.8,KOMXMBBLMSQXJB-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)O)C(C)C,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P],NC(=[NH2+])c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1,4.8,HQWKMDKTTCPCMQ-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2[nH]c(-c3ccc[nH]c3=O)nc2c1,4.8,PUOKYJMONGPAIM-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3ccc[nH]c3=O)nc2c1,
+[C][S][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1],CSCCC([NH3+])C(O)(O)c1ccccn1,4.8,JPZQHIBHGCCNKS-UHFFFAOYSA-O,,,,CSCCC([NH3+])C(O)(O)c1ccccn1,
+[C][N][Branch2][Branch1][=N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CN(C(=O)c1cc(OS(=O)(=O)c2ccc3ccccc3c2)ccc1NS(=O)(=O)c1ccc2ccccc2c1)C(CC(=O)[O-])C(=O)[O-],4.8,JOAALZBSMWLOPQ-UHFFFAOYSA-L,,,,CN(C(=O)c1cc(OS(=O)(=O)c2ccc3ccccc3c2)ccc1NS(=O)(=O)c1ccc2ccccc2c1)C(CC(=O)[O-])C(=O)[O-],
+[C][=C][S][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][#Branch1][C][NH2+1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=N][O][Ring1][P][=C][Ring2][Ring1][=Branch1],c1csc(-c2cc(C[NH2+]C34CC5CC(CC(C5)C3)C4)no2)c1,4.8,PBZWFIHUWUZQDJ-UHFFFAOYSA-O,,,,c1csc(-c2cc(C[NH2+]C34CC5CC(CC(C5)C3)C4)no2)c1,
+[O][=C][C][N][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Ring1],O=C1CN(c2csc(-c3ccccc3)c2Cl)S(=O)(=O)N1,4.8,LCPRWBWCEGWNKF-UHFFFAOYSA-N,,,CHEMBL394484,,
+[C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Ring1][=C][C][Branch1][C][O][C][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][Ring1][=N][O][Ring2][Ring1][N],C=CCOC1(C(=O)[O-])CC(O)C(O)C(C(O)COC2C=C(C(=O)[O-])OC(C(O)CO)C2)O1,4.8,PKGKLLFQGHGUGZ-UHFFFAOYSA-L,,,,C=CCOC1(C(=O)[O-])CC(O)C(O)C(C(O)COC2C=C(C(=O)[O-])OC(C(O)CO)C2)O1,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][Cl],COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl,4.8,ZVWFECUPYCFYBL-UHFFFAOYSA-N,,,CHEMBL403673,,
+[O][=C][Branch1][Branch2][N][C][B][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],O=C(NCB(O)O)c1ccccc1F,4.8,HNASVKWMROWLED-UHFFFAOYSA-N,,,CHEMBL2035291,,
+[C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Ring1][=C][C][Branch1][C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][=N][O][Ring2][Ring1][N],CC=COC1(C(=O)[O-])CC(O)C(O)C(C(O)COC2(C(=O)[O-])C=CCC(C(O)CO)O2)O1,4.8,KNTPOWBHGUTIHH-UHFFFAOYSA-L,,,,CC=COC1(C(=O)[O-])CC(O)C(O)C(C(O)COC2(C(=O)[O-])C=CCC(C(O)CO)O2)O1,
+[N][C][=N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N],Nc1ncc(Cc2ccccc2)s1,4.8,FJIMLXBJUVLMMN-UHFFFAOYSA-N,,,CHEMBL1234033,,
+[C][C][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1],CC(C=O)NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+],4.8,PUOKWQIHZQQRTN-UHFFFAOYSA-Q,,,,CC(C=O)NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N],O=C([O-])c1ccc(-c2ccccc2Cl)o1,4.8,PJGGWIHXGHQXMM-UHFFFAOYSA-M,6943435.0,"cid is 6943435,compound_name is 5-(2-Chlorophenyl)furan-2-carboxylate,cid_paras is 6943435,Molecular_Weight is 221.61,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 221.0005467,Monoisotopic_Mass is 221.0005467,Topological_Polar_Surface_Area is 53.3,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is -1,Complexity is 239,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc(-c2ccccc2Cl)o1,
+[C][C][=C][C][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Ring1][Branch2][=C][Ring1][N],Cc1ccc2[nH]c(C(=O)[O-])cc2c1,4.8,DAITVOCMWPNFTL-UHFFFAOYSA-M,7015174.0,"cid is 7015174,compound_name is 5-methyl-1H-indole-2-carboxylate,cid_paras is 7015174,Molecular_Weight is 174.18,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 174.055503498,Monoisotopic_Mass is 174.055503498,Topological_Polar_Surface_Area is 55.9,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -1,Complexity is 212,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccc2[nH]c(C(=O)[O-])cc2c1,
+[O][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][N][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][#Branch1],O=C(CCC(=O)Nc1ccccc1Cl)NN=Cc1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1,4.8,OWCZBPBKTGGJTG-UHFFFAOYSA-N,9608687.0,"cid is 9608687,compound_name is N-(2-Chloro-phenyl)-3-(4-{[3-(2-chloro-phenylcarbamoyl)-propionyl]-hydrazonomethyl}-benzylidene-hydrazinocarbonyl)-propionamide,cid_paras is 9608687,Molecular_Weight is 581.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 12,Exact_Mass is 580.1392587,Monoisotopic_Mass is 580.1392587,Topological_Polar_Surface_Area is 141,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 837,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 2,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(CCC(=O)Nc1ccccc1Cl)NN=Cc1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1,
+[C][C][C][C][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][P][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2],CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)cc(C)n1,4.8,ZSQBWJVNWXAGKO-UHFFFAOYSA-N,15658026.0,"cid is 15658026,compound_name is N-Butyl-4,6-Dimethyl-N-{[2'-(2h-Tetrazol-5-Yl)biphenyl-4-Yl]methyl}pyrimidin-2-Amine,cid_paras is 15658026,Molecular_Weight is 413.5,XLogP3 is 5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 8,Exact_Mass is 413.23279389,Monoisotopic_Mass is 413.23279389,Topological_Polar_Surface_Area is 83.5,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 514,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL90825,,51376.0
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)[O-],4.8,XXAUOPDVAKGRPR-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O],O=C([O-])Cc1cc(O)ccc1O,4.8,IGMNYECMUMZDDF-UHFFFAOYSA-M,5460389.0,"This molecule is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is functionally related to an acetate. It is a conjugate base of a homogentisic acid.",,O=C([O-])Cc1cc(O)ccc1O,
+[C][C][=C][C][=C][N][=C][N][=C][Branch1][C][N][C][Ring1][#Branch1][=C][Ring1][O],Cc1ccc2ncnc(N)c2c1,4.8,QLGGAJVPIQZKIJ-UHFFFAOYSA-N,12362244.0,"cid is 12362244,compound_name is 6-Methylquinazolin-4-Amine,cid_paras is 12362244,Molecular_Weight is 159.19,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 159.079647300,Monoisotopic_Mass is 159.079647300,Topological_Polar_Surface_Area is 51.8,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 160,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccc2ncnc(N)c2c1,
+[C][C][O][C][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][Branch1][C][O][C][Ring1][=C][O],CC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,4.8,WUBAOANSQGKRHF-UHFFFAOYSA-N,3711764.0,"cid is 3711764,compound_name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione,cid_paras is 3711764,Molecular_Weight is 228.20,XLogP3 is -1.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 228.07462149,Monoisotopic_Mass is 228.07462149,Topological_Polar_Surface_Area is 99.1,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 356,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,
+[C][C][=Branch1][C][=N][N][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=O],CC(=N)NCCCC(NC(=O)C([NH3+])CC(=O)[O-])C(N)=O,4.8,RSVPNCZLQKDFIU-UHFFFAOYSA-N,,,,CC(=N)NCCCC(NC(=O)C([NH3+])CC(=O)[O-])C(N)=O,
+[C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O],Cc1cc(N)ccc1O,4.8,HDGMAACKJSBLMW-UHFFFAOYSA-N,76081.0,"CID is 76081,compound_name is 4-Amino-2-methylphenol,cid_paras is 76081,Molecular_Weight is 123.15,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 123.068413911,Monoisotopic_Mass is 123.068413911,Topological_Polar_Surface_Area is 46.2,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 94.9,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3092391,,398060.0
+[C][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][NH1][C][Branch1][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][=O],CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O,4.8,LCSLEHAEHBSCSA-UHFFFAOYSA-N,,,CHEMBL3785648,,520099.0
+[O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][O],Oc1cc(Br)cnc1O,4.8,KXBXUHWCODHRHK-UHFFFAOYSA-N,,,CHEMBL3617029,,448419.0
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=C][Ring1][S][F],O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F,4.8,FHIDNBAQOFJWCA-UHFFFAOYSA-N,,,,O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F,
+[C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=N][O],COC(=O)NC1(C(N)=O)OC(CO)C(O)C(O)C1O,4.81,ZQTAMPRAONLFQI-UHFFFAOYSA-N,,,,COC(=O)NC1(C(N)=O)OC(CO)C(O)C(O)C1O,
+[Br][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][O][Br],Brc1c(Br)c(Br)c2[nH]nnc2c1Br,4.81,OMZYUVOATZSGJY-UHFFFAOYSA-N,,,CHEMBL177820,,
+[N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],NC(=O)CSc1nc2ncnc(N)c2[nH]1,4.81,LZGZHYMVMFIEIY-UHFFFAOYSA-N,,,CHEMBL468815,,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][NH1+1][Branch2][Ring2][Ring1][C][C][=C][C][Branch2][Ring1][C][C][#C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][I][=C][Ring2][Ring1][C][O][C][C][Ring2][Ring1][#Branch2],CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCNC(=O)OC(C)(C)C)cc(I)c2O)CC1,4.81,FCYRMDPXMJYHRX-UHFFFAOYSA-P,,,,CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCNC(=O)OC(C)(C)C)cc(I)c2O)CC1,
+[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][NH1+1][Branch2][Ring1][Branch2][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][C][S][Ring1][N][C][C][Ring2][Ring1][N],OC1(c2ccc(Cl)cc2)CC[NH+](CCCC2(c3ccc(F)cc3)SCCS2)CC1,4.82,KVDKNVPAAQKHKD-UHFFFAOYSA-O,,,,OC1(c2ccc(Cl)cc2)CC[NH+](CCCC2(c3ccc(F)cc3)SCCS2)CC1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][NH3+1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][NH3+1],CC(=O)NC1C([NH3+])C=C(C(=O)[O-])OC1C(O)C(O)C[NH3+],4.82,XDWUALXMEIYOQM-UHFFFAOYSA-O,,,,CC(=O)NC1C([NH3+])C=C(C(=O)[O-])OC1C(O)C(O)C[NH3+],
+[C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(C(=O)NC(CC(=O)N(C)C)C(=O)NC(C)CO)C(C)(C)C(=O)[O-])C(C)C,4.82,CAOOIAOGXKLDAP-UHFFFAOYSA-M,,,,CC(=O)NC(C(=O)NC(C(=O)NC(CC(=O)N(C)C)C(=O)NC(C)CO)C(C)(C)C(=O)[O-])C(C)C,
+[C][C][C][C][N][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c(N)ncnc21,4.82,JCDXXNIRWRRGBX-UHFFFAOYSA-N,,,CHEMBL326564,,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][Branch1][C][F][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2],O=C([O-])C1(O)C=C(F)C(O)C(O)C1,4.82,DGZQZSSRYAJDAX-UHFFFAOYSA-M,,,,O=C([O-])C1(O)C=C(F)C(O)C(O)C1,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],4.82,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][=Branch1][Branch2][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch2][Ring2][S][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch2][Ring1][Branch2][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][Ring1][O][O][Ring2][Ring2][=N],O=C([O-])C1=CC(O)C(O)C(OC2C(C(=O)[O-])OC(OC3C(C(=O)[O-])OC(OC4C(C(=O)[O-])OC(O)C(O)C4O)C(O)C3O)C(O)C2O)O1,4.82,VOPPHSOBWIIVMF-UHFFFAOYSA-J,,,,O=C([O-])C1=CC(O)C(O)C(OC2C(C(=O)[O-])OC(OC3C(C(=O)[O-])OC(OC4C(C(=O)[O-])OC(O)C(O)C4O)C(O)C3O)C(O)C2O)O1,
+[C][C][C][=Branch2][Ring1][=C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=C(c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1,4.82,NKANXQFJJICGDU-UHFFFAOYSA-O,3370247.0,"cid is 3370247,compound_name is 2-[4-(1,2-Diphenylbut-1-enyl)phenoxy]ethyl-dimethylazanium,cid_paras is 3370247,Molecular_Weight is 372.5,XLogP3 is 7.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 8,Exact_Mass is 372.232739580,Monoisotopic_Mass is 372.232739580,Topological_Polar_Surface_Area is 13.7,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 1,Complexity is 463,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(=C(c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,4.82,OIRDTQYFTABQOQ-UHFFFAOYSA-N,191.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Strychnos staudtii, Fritillaria thunbergii, and other organisms with data available.",CHEMBL11909,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][N],Cc1ccccc1-c1nnc(S)n1N,4.82,CUEYNOAJNUCBAP-UHFFFAOYSA-N,,,,Cc1ccccc1-c1nnc(S)n1N,
+[O][=C][Branch1][=C][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][O],O=C(C=Cc1ccc(Cl)cc1)NO,4.82,YPYUWBDOEMPXSK-UHFFFAOYSA-N,11694089.0,"cid is 11694089,compound_name is (2e)-3-(4-Chlorophenyl)-N-Hydroxyacrylamide,cid_paras is 11694089,Molecular_Weight is 197.62,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 197.0243562,Monoisotopic_Mass is 197.0243562,Topological_Polar_Surface_Area is 49.3,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 198,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(C=Cc1ccc(Cl)cc1)NO,
+[O][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1C(O)CC(O)C(O)C1O,4.82,RRGKETGQYFXIFR-UHFFFAOYSA-N,,,,OCC1C(O)CC(O)C(O)C1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][O][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch2][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O,4.82,GJEWFRMDKPMQEF-UHFFFAOYSA-S,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O,
+[O][C][C][NH1+1][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][O][O],OC1C[NH+]2CCC(O)C2C(O)C1O,4.82,JDVVGAQPNNXQDW-UHFFFAOYSA-O,,,,OC1C[NH+]2CCC(O)C2C(O)C1O,
+[O][=C][Branch1][C][O-1][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],O=C([O-])c1[nH]c(-c2ccccc2)nc1C(=O)N1CCOCC1,4.82,VLPLWGMKNLKROX-UHFFFAOYSA-M,,,,O=C([O-])c1[nH]c(-c2ccccc2)nc1C(=O)N1CCOCC1,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)O)C(C)O,4.82,PLYZFBLHVNOWRK-UHFFFAOYSA-M,,,,CC(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1],CC(C=O)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(C)[NH3+],4.82,DIQUMHORPNXIFU-UHFFFAOYSA-O,,,,CC(C=O)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(C)[NH3+],
+[C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][S][C][C][Ring1][=Branch1],Cc1nc(N)nc2c1CSCC2,4.82,ONZWAEXRMZGFAN-UHFFFAOYSA-N,,,,Cc1nc(N)nc2c1CSCC2,
+[C][S+1][Branch1][C][C][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](C)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,4.82,DVNIRPKXKMIDQU-UHFFFAOYSA-N,167321.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL2008367,,
+[C][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][S][C][Branch1][C][N][=NH2+1][C][=C][Ring1][O][Cl],CCCCOc1ccc(CSC(N)=[NH2+])cc1Cl,4.82,IONZMLSFEITLRK-UHFFFAOYSA-O,,,,CCCCOc1ccc(CSC(N)=[NH2+])cc1Cl,
+[N][C][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],Nc1nc2c(O)cccc2[nH]1,4.82,BBSYMXYQDPASMX-UHFFFAOYSA-N,,,,Nc1nc2c(O)cccc2[nH]1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Hg-2][C][=C][Ring1][#Branch1],O=C([O-])c1ccc([Hg-2])cc1,4.82,HXHPJYQINJVXEC-UHFFFAOYSA-M,,,,O=C([O-])c1ccc([Hg-2])cc1,
+[C][=C][C][N][C][=N][C][Branch1][C][N][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C],C=CCNc1nc(N)c(C(=O)c2ccccc2)s1,4.82,NJWGWVLFRYCKGD-UHFFFAOYSA-N,,,CHEMBL2377862,,384734.0
+[C][O][C][=C][C][Branch1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][O][C],COc1cc(N)c(C(=O)[O-])cc1OC,4.82,HJVAVGOPTDJYOJ-UHFFFAOYSA-M,6931137.0,"cid is 6931137,compound_name is ACS No 145,cid_paras is 6931137,Molecular_Weight is 196.18,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 196.06098280,Monoisotopic_Mass is 196.06098280,Topological_Polar_Surface_Area is 84.6,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is -1,Complexity is 204,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc(N)c(C(=O)[O-])cc1OC,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1,4.82,BAZFHAGOCKJYHX-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1,
+[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][=N][C][=C][S][Ring1][Branch1],O=C(CC1CCCC1)Nc1nccs1,4.82,VVQKQIRCLCVCAT-UHFFFAOYSA-N,,,CHEMBL3233604,,416134.0
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][Branch1][Ring2][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][N],O=C([O-])C1(O)C=C(CCO)C(O)C(O)C1,4.82,HVNZLWXJZRWNGG-UHFFFAOYSA-M,,,,O=C([O-])C1(O)C=C(CCO)C(O)C(O)C1,
+[O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N+1][Ring1][O][=O],O=C1Cc2ccccc2C(=O)[N+]1=O,4.82,BTRBDSIUPRGVOU-UHFFFAOYSA-N,,,,O=C1Cc2ccccc2C(=O)[N+]1=O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-],4.82,QSBGWDDCOJYQGY-UHFFFAOYSA-N,,,CHEMBL1356001,,249615.0
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=N][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N][=C][Ring2][Ring2][Ring1][NH1][Ring2][Ring2][Branch2],[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccccc3)C(=O)[O-])nc2[nH]1,4.82,ANWDLDKKFUMOHP-UHFFFAOYSA-N,,,,[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccccc3)C(=O)[O-])nc2[nH]1,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O],O=C([O-])CNC(=O)c1ncccc1O,4.82,IZQMRNMMPSNPJM-UHFFFAOYSA-M,,,,O=C([O-])CNC(=O)c1ncccc1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][=Branch2],O=C([O-])c1cccc(C(=O)[O-])n1,4.82,WJJMNDUMQPNECX-UHFFFAOYSA-L,5044011.0,This molecule is a pyridinedicarboxylate that is the conjugate base of dipicolinate(1-) It is a conjugate base of a dipicolinate(1-).,,O=C([O-])c1cccc(C(=O)[O-])n1,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)[O-],4.82,FFEARJCKVFRZRR-UHFFFAOYSA-N,876.0,"This molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It is functionally related to a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.",CHEMBL274119,,
+[O][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],O=C1C(=O)N(Cc2ccccc2)c2ccccc21,4.82,SIISFRLGYDVIRG-UHFFFAOYSA-N,,,CHEMBL115581,,70006.0
+[C][C][=C][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][O][=C][C][=C][Ring2][Ring1][#Branch1][F],Cc1cc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)NO)ccc1F,4.82,ZVJSGLFNUKONDD-UHFFFAOYSA-N,,,,Cc1cc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)NO)ccc1F,
+[C][C][=C][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][O][=C][C][=C][Ring2][Ring1][#Branch1][F],Cc1cc(S(=O)(=O)N(Cc2cccnc2)C(C)C(=O)NO)ccc1F,4.82,OFKSJKLKSOBXCJ-UHFFFAOYSA-N,,,,Cc1cc(S(=O)(=O)N(Cc2cccnc2)C(C)C(=O)NO)ccc1F,
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,4.83,KZNIFHPLKGYRTM-UHFFFAOYSA-N,5280443.0,"This molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells. It has a role as a metabolite and an antineoplastic agent. It is a conjugate acid of an apigenin-7-olate., This molecule is a natural product found in Verbascum lychnitis, Carex fraseriana, and other organisms with data available., This molecule is a plant-derived flavonoid that has significant promise as a skin cancer chemopreventive agent. This molecule inhibits the expression of involucrin (hINV), a marker of keratinocyte differentiation, is increased by differentiating agents via a protein kinase Cdelta (PKCdelta), Ras, MEKK1, MEK3 cascade that increases AP1 factor level and AP1 factor binding to DNA elements in the hINV promoter. This molecule suppresses the 12-O-tetradeconylphorbol-13-acetate-dependent increase in AP1 factor expression and binding to the hINV promoter and the increase in hINV promoter activity. This molecule also inhibits the increase in promoter activity observed following overexpression of PKCdelta, constitutively active Ras, or MEKK1. The suppression of PKCdelta activity is associated with reduced phosphorylation of PKCdelta-Y311. Activation of hINV promoter activity by the green tea polyphenol, (-)-epigellocathecin-3-gallate, is also inhibited by apigenin, suggesting that the two chemopreventive agents can produce opposing actions in keratinocytes. (A7924). This molecule, a flavone abundantly found in fruits and vegetables, exhibits antiproliferative, anti-inflammatory, and antimetastatic activities through poorly defined mechanisms. This flavonoid provides selective activity to promote caspase-dependent-apoptosis of leukemia cells and uncover an essential role of PKCdelta during the induction of apoptosis by apigenin. (A7925). This molecule markedly induces the expression of death receptor 5 (DR5) and synergistically acts with exogenous soluble recombinant human tumor necrosis factor-related apoptosis-inducing ligand (TRAIL) to induce apoptosis in malignant tumor cells. On the other hand, apigenin-mediated induction of DR5 expression is not observed in normal human peripheral blood mononuclear cells. Moreover, apigenin does not sensitize normal human peripheral blood mononuclear cells to TRAIL-induced apoptosis. (A7926).",CHEMBL28,,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][O][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC1C(=O)[O-])C(C)O,4.83,JDAIGQZJUIFFAV-UHFFFAOYSA-K,,,,CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC1C(=O)[O-])C(C)O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][=Branch2][N][C][=Branch1][C][=O][C][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)O)C(C)CC)C(=O)[O-],4.83,BRZADCRADQXTOJ-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)O)C(C)CC)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCCNC(C)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-],4.83,FBPLYEDTQPTBKM-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCCCNC(C)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-],
+[C][C][=C][C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][O][=C][C][=C][Ring2][Ring1][#Branch2][F],Cc1cc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)ccc1F,4.83,CUVKDHHEPRADRD-UHFFFAOYSA-N,,,,Cc1cc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)ccc1F,
+[C][C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],CC(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],4.84,JQPDCKOQOOQUSC-UHFFFAOYSA-M,,,,CC(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Oc1ccccc1Nc1ccc(Cl)cc1Cl,4.84,PPZLXGFYVBKTGK-UHFFFAOYSA-N,,,,Oc1ccccc1Nc1ccc(Cl)cc1Cl,
+[C][C][C][C][N][C][Branch1][S][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][C][F][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch1],CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21,4.84,PASRTKOWXJDFFV-UHFFFAOYSA-N,,,CHEMBL326651,,
+[C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C],CCCNC(=O)C(Cc1ccccc1)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccccn1)C(C)C,4.84,UDAWSJJLZHOBNY-UHFFFAOYSA-N,,,,CCCNC(=O)C(Cc1ccccc1)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccccn1)C(C)C,
+[C][C][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN1c2cc(N)ccc2-c2ccc(N)cc2C1c1ccccc1,4.84,XYJODUBPWNZLML-UHFFFAOYSA-N,,,,CCN1c2cc(N)ccc2-c2ccc(N)cc2C1c1ccccc1,
+[C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCCC(NC(=O)C([NH3+])CO)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,4.84,HMCCXYJRCMFXCE-UHFFFAOYSA-L,,,,CCCC(NC(=O)C([NH3+])CO)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,4.84,OIRDTQYFTABQOQ-UHFFFAOYSA-N,191.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Strychnos staudtii, Fritillaria thunbergii, and other organisms with data available.",CHEMBL11909,,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(=O)Cc1ccccc1,4.84,BTNMPGBKDVTSJY-UHFFFAOYSA-M,4592697.0,"This molecule is a 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of keto-phenylpyruvic acid. It has a role as a human metabolite, a chromogenic compound and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a phenylpyruvate. It is functionally related to a pyruvate. It is a conjugate base of a keto-phenylpyruvic acid.",,O=C([O-])C(=O)Cc1ccccc1,
+[C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(N)(=O)=O)cc1,4.84,HHRFLQNTWASYFZ-UHFFFAOYSA-N,,,CHEMBL3092517,,398100.0
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][S][C][=N][C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][Ring1][O][C][=C][Ring2][Ring1][Branch1],COc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1,4.84,SQNJCPSJSYBCFC-UHFFFAOYSA-N,135515794.0,"CID is 135515794,compound_name is 2-Amino-8-{[2-(4-Methoxyphenyl)-2-Oxoethyl]sulfanyl}-1,9-Dihydro-6h-Purin-6-One,cid_paras is 135515794,Molecular_Weight is 331.35,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 331.07391047,Monoisotopic_Mass is 331.07391047,Topological_Polar_Surface_Area is 148,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 507.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3233207,,415951.0
+[C][O][C][=N][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][=N][Ring2][Ring1][N],COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc2ccc3n[nH]cc3c2)n1,4.84,NSJQROISOSHTBB-UHFFFAOYSA-N,,,CHEMBL3799807,,522826.0
+[C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCc1ccccc1,4.85,OCKPCBLVNKHBMX-UHFFFAOYSA-N,7705.0,This molecule appears as a colorless liquid. Less dense than water and insoluble in water. Used to make plastics and as a solvent.,CHEMBL195441,,116088.0
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][=C][C][NH1][C][=C][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)Nc1cc2[nH]ccc2cc1C(=O)[O-],4.85,AHWMERGBWWROMM-UHFFFAOYSA-L,,,,O=C([O-])C(=O)Nc1cc2[nH]ccc2cc1C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)Nc1ccc(I)cc1C(=O)[O-],4.85,SHSWHSQPJKMCPN-UHFFFAOYSA-L,,,,O=C([O-])C(=O)Nc1ccc(I)cc1C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(C)C)C(C)O)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,4.85,TVBVLFBAWBXUER-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(C)C)C(C)O)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,
+[C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C([NH3+])Cc1ccccc1)C(N)=O,4.85,YVUUZAPYLPWFHE-UHFFFAOYSA-O,,,,CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)C([NH3+])Cc1ccccc1)C(N)=O,
+[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][Ring1][O],CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])c(Cl)cc3[nH]2)c1O,4.85,RTSLVPMQUZXPBZ-UHFFFAOYSA-O,,,,CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])c(Cl)cc3[nH]2)c1O,
+[C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][N][C][=C][Branch2][Ring1][O][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],C[NH+]1CCCC1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,4.85,LBFDERUQORUFIN-UHFFFAOYSA-O,,,,C[NH+]1CCCC1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,
+[O][=C][Branch1][C][O-1][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C([O-])c1sccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1,4.85,CITCNTPVKZFUAJ-UHFFFAOYSA-M,,,,O=C([O-])c1sccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1,
+[C][O][C][Branch1][Ring1][C][=O][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][C][C][S][Ring1][#Branch2],COC(C=O)(NC(=O)Cc1cccs1)C1NC(C(=O)[O-])=C(C)CS1,4.85,URZNPFWJGSQHRE-UHFFFAOYSA-M,,,,COC(C=O)(NC(=O)Cc1cccs1)C1NC(C(=O)[O-])=C(C)CS1,
+[O][C][C][S+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=Branch2][O],OC1C[S+]2CCCCC2C1O,4.85,CTIJTKTUZSCTEC-UHFFFAOYSA-N,,,,OC1C[S+]2CCCCC2C1O,
+[O][=V+9][=Branch1][C][=O][=Branch1][C][=O][O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=O+1][Ring1][=N],O=[V+9]1(=O)(=O)ONC(c2ccccc2)=[O+]1,4.85,VNNFWENZMPGXFW-UHFFFAOYSA-N,,,,O=[V+9]1(=O)(=O)ONC(c2ccccc2)=[O+]1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][NH3+1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C([NH3+])C=C(C(=O)[O-])OC1C(O)C(O)CO,4.85,NKENBBIXEGPQLS-UHFFFAOYSA-N,,,,CC(=O)NC1C([NH3+])C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[O][=C][Branch1][C][O-1][C][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][=O],O=C([O-])CC(Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)[O-])cc2C1=O,4.85,GPOKTQCDBPECSS-UHFFFAOYSA-L,,,,O=C([O-])CC(Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)[O-])cc2C1=O,
+[C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,4.85,ZSJLQEPLLKMAKR-UHFFFAOYSA-N,5300.0,This molecule is an off-white powder. Melting point 115 °C. Used as an anti-cancer drug. Carcinogenic.,CHEMBL163484,,
+[O][C][C][NH1+1][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][#Branch2][O],OC1C[NH+]2CCCC(O)C2C1O,4.85,FXUAIOOAOAVCGD-UHFFFAOYSA-O,,,,OC1C[NH+]2CCCC(O)C2C1O,
+[C][C][C][C][Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][Ring1][P],CC1CC(C)CN(C(=O)c2cc(Br)ccc2N)C1,4.85,IUPOWBZLJSPZFT-UHFFFAOYSA-N,24764440.0,"cid is 24764440,compound_name is 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline,cid_paras is 24764440,Molecular_Weight is 311.22,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 310.06808,Monoisotopic_Mass is 310.06808,Topological_Polar_Surface_Area is 46.3,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 300.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1CC(C)CN(C(=O)c2cc(Br)ccc2N)C1,
+[C][NH2+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],C[NH2+]CCCCC([NH3+])C(=O)[O-],4.85,PQNASZJZHFPQLE-UHFFFAOYSA-O,6991988.0,"This molecule is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of a N(6)-methyl-L-lysine.",,C[NH2+]CCCCC([NH3+])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][O][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NCC(=O)NC(C=O)CO)C(C)CC,4.85,UDMYOYMDIOCXIW-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NCC(=O)NC(C=O)CO)C(C)CC,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][#Branch2][C][Ring1][S][=O],Cc1cccc2c1C(=O)N(c1ccc(C(=O)[O-])c(O)c1)C2=O,4.85,SPKSOWKQTVDRTK-UHFFFAOYSA-M,,,,Cc1cccc2c1C(=O)N(c1ccc(C(=O)[O-])c(O)c1)C2=O,
+[N][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],Nc1nccc2ccccc12,4.85,OSILBMSORKFRTB-UHFFFAOYSA-N,,,CHEMBL62083,,31180.0
+[C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][C][Branch1][C][O][C][Ring1][=Branch2][O],C=C1C(O)=C(O)CC(O)C1O,4.85,GRQPTCBJFSHMIN-UHFFFAOYSA-N,,,,C=C1C(O)=C(O)CC(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,4.85,SQVRNKJHWKZAKO-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,
+[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1],Nc1nc2ccccc2cc1CCC(=O)NCC1CCCCC1,4.85,YOUIXYWUUXULRM-UHFFFAOYSA-N,,,CHEMBL1821813,,333151.0
+[C][C][Branch1][C][C][C][=C][Branch2][Ring1][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][O-1],CC(C)C=C(Oc1cccc(C(=O)[O-])c1O)C(=O)[O-],4.85,JVNCGLFIPFSTSG-UHFFFAOYSA-L,,,,CC(C)C=C(Oc1cccc(C(=O)[O-])c1O)C(=O)[O-],
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C],O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,4.85,IFBHRQDFSNCLOZ-UHFFFAOYSA-N,,,,O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Ring2][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][C][O][C][C][Branch1][Ring1][C][O][NH2+1][C][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring2][Ring1][#Branch1][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring2][C][O],CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)[NH2+]CC(O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O,4.85,ULXPKFHXXUJACF-UHFFFAOYSA-O,,,,CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)[NH2+]CC(O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O,
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O],OCC1C[NH2+]CC(O)C1O,4.85,QPYJXFZUIJOGNX-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],4.85,MDJVEXDXRYWRPT-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],
+[C][C][=N][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][N][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=N],CC1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CC[NH+](CCCS(C)(=O)=O)CC1,4.85,MCLBNCWBALNIBY-UHFFFAOYSA-O,,,,CC1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CC[NH+](CCCS(C)(=O)=O)CC1,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=C][Ring1][#Branch2],O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12,4.85,XTEGVFVZDVNBPF-UHFFFAOYSA-L,1549936.0,This molecule is a naphthalenedisulfonate.,,O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12,
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-],4.85,WKBNWMQXADAEMX-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)[O-])c2ccccc21,4.85,SPKRNUOKDWWUGW-UHFFFAOYSA-M,,,,COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)[O-])c2ccccc21,
+[O][C][C][N][C][=N][C][=N][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P],OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,4.86,UQHINZSKNAAVOZ-UHFFFAOYSA-N,,,CHEMBL189434,,
+[O][C][C][=C][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][N][=N][Ring1][S],OCc1cn(C2OC(CO)C(O)C(O)C2O)nn1,4.86,BHGZOVXPACYZLI-UHFFFAOYSA-N,,,,OCc1cn(C2OC(CO)C(O)C(O)C2O)nn1,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],O=C([O-])CCCCCCNC(=O)NC1CCCCC1,4.87,GYTIWWDVOFXKPF-UHFFFAOYSA-M,,,,O=C([O-])CCCCCCNC(=O)NC1CCCCC1,
+[O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Ring1][=N][O][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][O][Ring1][P],O=C([O-])COc1ccc2c(c1)C(=NO)c1cc(OCC(=O)[O-])ccc1-2,4.87,VOKATEXROYSXDW-UHFFFAOYSA-L,,,,O=C([O-])COc1ccc2c(c1)C(=NO)c1cc(OCC(=O)[O-])ccc1-2,
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cccc(O)c1)C(=O)[O-],4.87,JZKXXXDKRQWDET-UHFFFAOYSA-N,13052.0,This molecule is a phenylalanine derivative.,CHEMBL322125,,
+[NH3+1][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][P],[NH3+]C(COCc1ccccc1)c1csc(NC(=O)Nc2ccc(F)c(Cl)c2)n1,4.87,DUYHXVUZFOXOBB-UHFFFAOYSA-O,,,,[NH3+]C(COCc1ccccc1)c1csc(NC(=O)Nc2ccc(F)c(Cl)c2)n1,
+[C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][=C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][Ring2][Ring1][S],CC(=O)C(CC(=O)[O-])NC(=O)C1C=C2CCCCC2n2c(=O)n(CC(CCC(=O)[O-])NC(=O)Cc3ccccc3)c(=O)n21,4.87,BGEXQSKGWCDSIQ-UHFFFAOYSA-L,,,,CC(=O)C(CC(=O)[O-])NC(=O)C1C=C2CCCCC2n2c(=O)n(CC(CCC(=O)[O-])NC(=O)Cc3ccccc3)c(=O)n21,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],4.87,YJSBDHYQLDTJGJ-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(C)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][S][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(C)[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,4.87,BLOIWOBMUBMMOQ-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(C)[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)C(=O)[O-],4.87,BJEPYKJPYRNKOW-UHFFFAOYSA-L,160434.0,This molecule is a C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and a malate. It is functionally related to a succinate(2-). It is a conjugate base of a malic acid.,,O=C([O-])CC(O)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][O][S][N][C][=Branch1][C][=O][C][C][S][S][C][C][S][S][C][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][Ring2][Ring2][S][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][Ring2][#Branch1][=N][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C1CSSC2CSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C[NH3+])C2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,4.87,XITAQLFLYSJWLM-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CSSC2CSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C[NH3+])C2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,
+[C][=C][C][C][C][C][Ring1][Branch1][Branch1][C][O][C][C][C][Ring1][#Branch1][C][C][=C][C][Branch1][C][O][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C][Ring1][O][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1],C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)[O-],4.87,IXORZMNAPKEEDV-UHFFFAOYSA-M,,,,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)[O-],
+[N][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,4.88,AYZRKFOEZQBUEA-UHFFFAOYSA-N,135398514.0,"This molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by amino, (4-hydroxyphenyl)diazenyl, and amino groups at positions 3, 4 and 5, respectively. It is a CDK9 inhibitor (IC50 = 0.35 muM) with 38-fold selectivity for CDK9/cyclin T over other CDK/cyclin complexes. It has a role as an angiogenesis inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of phenols, an aromatic amine and a monoazo compound.",,Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,
+[C][C][=C][C][=C][Branch2][Ring1][S][O][C][C][N][C][Branch1][=N][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N],Cc1ccc(OCCn2c(SCCOc3ccccc3)nc3ccccc32)cc1,4.88,PNCBJXVNIRRHJP-UHFFFAOYSA-N,,,CHEMBL1738936,,322920.0
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O,4.88,DVIZKAHGFOKYEZ-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)[O-],4.88,KDXKERNSBIXSRK-UHFFFAOYSA-O,5242389.0,"This molecule is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate base of a lysinium(2+). It is a conjugate acid of a lysine.",,[NH3+]CCCCC([NH3+])C(=O)[O-],
+[C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O],CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(-n2ccnc2)cc1,4.88,CXFUNVLSNZEBDZ-UHFFFAOYSA-N,,,CHEMBL3092518,,398101.0
+[N][C][=C][C][NH1][C][=N][C][=Ring1][Branch1][C][Branch1][O][O][C][C][C][C][=C][C][C][Ring1][=Branch1][=N][Ring1][P],Nc1cc2[nH]cnc2c(OCC2CC=CCC2)n1,4.89,MTZZBMFHGSRLNL-UHFFFAOYSA-N,23585888.0,"cid is 23585888,compound_name is 4-[[(1S)-cyclohex-3-en-1-yl]methoxy]-1H-imidazo[4,5-c]pyridin-6-amine,cid_paras is 23585888,Molecular_Weight is 244.29,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 244.13241115,Monoisotopic_Mass is 244.13241115,Topological_Polar_Surface_Area is 76.8,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 309.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1cc2[nH]cnc2c(OCC2CC=CCC2)n1,
+[C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][=Branch1][Branch1][C][O][C][Branch1][C][O][C][=O],CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(O)C=O,4.89,RZRFSLAANRQLEF-UHFFFAOYSA-N,23585890.0,"cid is 23585890,compound_name is (2R)-2-hydroxy-2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde,cid_paras is 23585890,Molecular_Weight is 358.4,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 358.17802393,Monoisotopic_Mass is 358.17802393,Topological_Polar_Surface_Area is 91.7,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 752.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 7,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(O)C=O,
+[C][S][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O],CSCCC(NC(C)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NCCCCCC(=O)NC(CCSC)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)N1CCCC1C(N)=O,4.89,RCPCOVYXSGVRJK-UHFFFAOYSA-H,,,,CSCCC(NC(C)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NCCCCCC(=O)NC(CCSC)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)N1CCCC1C(N)=O,
+[C][C][O][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],Cc1o[nH]c(=O)c1CC([NH3+])C(=O)[O-],4.89,UUDAMDVQRQNNHZ-UHFFFAOYSA-N,1221.0,This molecule is a non-proteinogenic alpha-amino acid.,CHEMBL13378,,4261.0
+[C][C][=N][C][Branch1][C][C][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][S][Ring1][=N],Cc1nc(C)c(-c2ccnc(N)n2)s1,4.89,CTFDMGIBHFQWKB-UHFFFAOYSA-N,,,CHEMBL47302,,
+[C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][B][Branch1][C][O][O],CC(NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)[O-])B(O)O,4.89,OTTYWVUOPWENAJ-UHFFFAOYSA-M,,,,CC(NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)[O-])B(O)O,
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)OC)C(C)CC,4.89,DBIKHYQAFJUSSN-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)OC)C(C)CC,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,4.89,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][=C][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(C)O)C(=O)[O-],4.89,FNADHXIVODZJPA-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(C)O)C(=O)[O-],
+[O][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][Branch1][C][O][C][NH1+1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OCC1CC2C(O)C(O)C1(O)C[NH+]2Cc1ccccc1,4.89,XOLGFLJPIWWVBX-UHFFFAOYSA-O,,,,OCC1CC2C(O)C(O)C1(O)C[NH+]2Cc1ccccc1,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nccn21,4.89,RZRDQZQPTISYKY-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nccn21,
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cccc(O)c1)C(=O)[O-],4.89,JZKXXXDKRQWDET-UHFFFAOYSA-N,13052.0,This molecule is a phenylalanine derivative.,CHEMBL322125,,
+[NH3+1][C][Branch2][Branch1][=Branch2][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][S][S][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],4.89,YPZRWBKMTBYPTK-UHFFFAOYSA-L,40467895.0,This molecule is a doubly-charged peptide anion arising from deprotonation of the four carboxy groups and protonation of the two amino groups of glutathione disulfide; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glutathione disulfide.,,[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(C)C(=O)[O-],4.89,FSOXZQBMPBQKGJ-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(C)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N],O=C([O-])c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1,4.89,QBZUPKMHCWADDF-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1,
+[NH3+1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-],4.89,QIVBCDIJIAJPQS-UHFFFAOYSA-N,1148.0,"This molecule is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.",CHEMBL484901,,190578.0
+[C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][N][C][=C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][N],Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1,4.89,AYMOWRNYHLSUHI-UHFFFAOYSA-M,,,,Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)[O-],4.89,AVEIAHMJMADMBG-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)O)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)[O-],
+[F][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],Fc1ccc(C2CC[NH2+]CC2COc2ccc3c(c2)OCO3)cc1,4.89,AHOUBRCZNHFOSL-UHFFFAOYSA-O,,,,Fc1ccc(C2CC[NH2+]CC2COc2ccc3c(c2)OCO3)cc1,
+[C][C][=C][C][=C][Branch2][Ring2][#C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=C][C],Cc1ccc(-c2nc(C)c(C(OC(C)(C)C)C(=O)[O-])c(-c3ccc(Cl)cc3)c2C)cc1C,4.89,DQQCEFPUGHRAEE-UHFFFAOYSA-M,,,,Cc1ccc(-c2nc(C)c(C(OC(C)(C)C)C(=O)[O-])c(-c3ccc(Cl)cc3)c2C)cc1C,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,4.89,RGWJYCCSHANDCO-UHFFFAOYSA-O,,,,COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,
+[C][S+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,4.89,MEFKEPWMEQBLKI-UHFFFAOYSA-O,1079.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL3560400,,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)[NH3+])C(C)O)C(C)O)C(C)O)C(N)=O,4.89,BLFZMVVPBIQYRW-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)[NH3+])C(C)O)C(C)O)C(C)O)C(N)=O,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])C(C)C)C(C)C)C(C)C)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-],4.89,NMGFTNNRHVMYFJ-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])C(C)C)C(C)C)C(C)C)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-],
+[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],CCNc1nc(Cl)nc(NC(C)C)n1,4.89,MXWJVTOOROXGIU-UHFFFAOYSA-N,2256.0,"This molecule is an herbicide that does not occur naturally. Pure atrazine is an odorless, white powder that is not very volatile, reactive, or flammable and that will dissolve in water. This molecule is used to kill weeds, primarily on farms, but has also been used on highway and railroad rights-of-way. The EPA now restricts how atrazine can be used and applied; only trained people are allowed to spray it.",CHEMBL15063,,
+[O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2],O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,4.9,REFJWTPEDVJJIY-UHFFFAOYSA-N,5280343.0,"This molecule appears as yellow needles or yellow powder. Converts to anhydrous form at 203-207 °F. Alcoholic solutions taste very bitter. (NTP, 1992)",CHEMBL50,,
+[O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O],O=C(NCc1ccccc1C(F)(F)F)c1cc(-c2ccncc2)nn(-c2ccc(F)cc2)c1=O,4.9,SZWDNHQJXXWUBD-UHFFFAOYSA-N,,,CHEMBL1232634,,228876.0
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][NH1][Ring1][O],O=C([O-])CNC(=O)c1nc2cc(Cl)c(Cl)cc2[nH]1,4.9,ALMZPAHRESNZRJ-UHFFFAOYSA-M,,,,O=C([O-])CNC(=O)c1nc2cc(Cl)c(Cl)cc2[nH]1,
+[C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1],CC(=O)c1cc(-c2ccccn2)c2ccccn12,4.9,WOSGOHDUUBVSBO-UHFFFAOYSA-N,,,CHEMBL1950956,,344697.0
+[C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CO)CC(=O)[O-])C(C)C,4.91,MABXEJOGYRIYTM-UHFFFAOYSA-M,,,,CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CO)CC(=O)[O-])C(C)C,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][NH2+1][C][Ring1][=Branch1],O=C([O-])c1cc(Br)ccc1NC1CCC[NH2+]C1,4.91,DFYNENBDVWMLFE-UHFFFAOYSA-N,,,,O=C([O-])c1cc(Br)ccc1NC1CCC[NH2+]C1,
+[O][=C][Branch1][C][O-1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][P][=O],O=C([O-])Cc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,4.91,SHDUUQWYFNJIAG-UHFFFAOYSA-M,,,,O=C([O-])Cc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)[O-],4.91,NRPRKGHIIGUJOW-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[NH3+1][C][C][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],4.91,AWSCHFGFFKGKLA-UHFFFAOYSA-M,,,,[NH3+]CCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[O][=C][C][=C][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][C],O=c1ccn(C2OC(CO)C(O)C(O)C2O)c(=O)[nH]1,4.91,PBGBADORVLQASN-UHFFFAOYSA-N,15042826.0,"cid is 15042826,compound_name is 1-Beta-D-Glucopyranosylpyrimidine-2,4(1h,3h)-Dione,cid_paras is 15042826,Molecular_Weight is 274.23,XLogP3 is -2.6,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 274.08010079,Monoisotopic_Mass is 274.08010079,Topological_Polar_Surface_Area is 140,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 413,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=c1ccn(C2OC(CO)C(O)C(O)C2O)c(=O)[nH]1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)C,4.91,DSYPNAOEGOVGAP-UHFFFAOYSA-J,,,,CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)C,
+[C][NH2+1][C][Branch2][Ring2][Ring1][C][S][S][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],C[NH2+]C(CSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-],4.91,VCMKQZJOVZPGRZ-UHFFFAOYSA-M,,,,C[NH2+]C(CSSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-],
+[N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P],Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1,4.92,MWGXGTJJAOZBNW-UHFFFAOYSA-N,,,CHEMBL269881,,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(=O)[O-],4.92,JKPMWJZDXXEBNY-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(=O)[O-],
+[N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P],Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1,4.92,MWGXGTJJAOZBNW-UHFFFAOYSA-N,,,CHEMBL269881,,
+[NH3+1][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],[NH3+]C(CO)(CO)CO,4.92,LENZDBCJOHFCAS-UHFFFAOYSA-O,3777159.0,This molecule is a triol. It has a role as a buffer. It is a conjugate acid of a member of tris.,,[NH3+]C(CO)(CO)CO,
+[O][=C][Branch1][=N][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],O=C(NCCC[NH+]1CCOCC1)c1cc(OC2OC(CO)C(O)C(O)C2O)cc([N+](=O)[O-])c1,4.92,CBPMHEKCQNCVNT-UHFFFAOYSA-O,,,,O=C(NCCC[NH+]1CCOCC1)c1cc(OC2OC(CO)C(O)C(O)C2O)cc([N+](=O)[O-])c1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][O],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH3+])C(=O)NC(C=O)CO,4.92,XOVFSVHAOHVLOV-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH3+])C(=O)NC(C=O)CO,
+[C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=N][C][Branch1][=C][N][C][C][NH1+1][Branch1][Ring2][C][C][NH3+1][C][C][Ring1][=Branch2][=C][Ring1][#C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N][Cl],Cc1ccc(Nc2nccc(-c3ccnc(N4CC[NH+](CC[NH3+])CC4)c3)n2)cc1Cl,4.92,RHOOHUMOHVIXEF-UHFFFAOYSA-P,,,,Cc1ccc(Nc2nccc(-c3ccnc(N4CC[NH+](CC[NH3+])CC4)c3)n2)cc1Cl,
+[C][C][=C][C][=N][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][Branch2][N+1][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CC(O)C(O)C(O)CO)c2cc1C,4.92,AUNGANRZJHBGPY-UHFFFAOYSA-O,23422223.0,"cid is 23422223,compound_name is 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-1H-benzo[g]pteridin-10-ium-2,4-dione,cid_paras is 23422223,Molecular_Weight is 377.4,XLogP3 is -1.3,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 377.1461094,Monoisotopic_Mass is 377.1461094,Topological_Polar_Surface_Area is 156,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 1,Complexity is 578.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CC(O)C(O)C(O)CO)c2cc1C,
+[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][C],COc1cc(C)c(S(=O)(=O)NCC(O)C([NH3+])Cc2ccccc2)c(C)c1C,4.92,HORGTFOBJRCVMO-UHFFFAOYSA-O,,,,COc1cc(C)c(S(=O)(=O)NCC(O)C([NH3+])Cc2ccccc2)c(C)c1C,
+[C][C][#C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C],CC#CCC([NH3+])C(O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)OC,4.92,OIHCFQQSSDAGGN-UHFFFAOYSA-O,,,,CC#CCC([NH3+])C(O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)OC,
+[N][C][=N][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][=N][Ring1][N],Nc1nccc(-c2csc(N)n2)n1,4.92,FHERIFNAOMUFRM-UHFFFAOYSA-N,,,,Nc1nccc(-c2csc(N)n2)n1,
+[Cl][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],Clc1cccc(COc2ccc(Cl)c3cccnc23)c1,4.92,BIHPUIBBWFPTCY-UHFFFAOYSA-N,,,,Clc1cccc(COc2ccc(Cl)c3cccnc23)c1,
+[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CNC(=O)NC(=[NH2+])NCCCC(NC(C)=O)C(=O)N(C)C(Cc1ccccc1)C(=O)[O-],4.92,NXHZAKRRBAPHDQ-UHFFFAOYSA-N,,,,CNC(=O)NC(=[NH2+])NCCCC(NC(C)=O)C(=O)N(C)C(Cc1ccccc1)C(=O)[O-],
+[C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][N][Cl],C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,4.92,AVOLMBLBETYQHX-UHFFFAOYSA-M,6918973.0,"cid is 6918973,compound_name is 2-[2,3-Dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate,cid_paras is 6918973,Molecular_Weight is 302.13,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 301.0034392,Monoisotopic_Mass is 301.0034392,Topological_Polar_Surface_Area is 66.4,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is -1,Complexity is 364,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,
+[O][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][C][C][Ring2][Ring1][O],O=C(CC(=O)c1cccc(OCC2=CCCC=C2)c1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2cccc(OCC3C=CC=CC3)c2)CC1,4.92,GKPUPGLPLWRMBV-UHFFFAOYSA-N,,,,O=C(CC(=O)c1cccc(OCC2=CCCC=C2)c1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2cccc(OCC3C=CC=CC3)c2)CC1,
+[O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C(NC(Cc1cccc(F)c1)C(=O)[O-])c1ccc2ccccc2c1,4.92,JVSARVOIIXAOKH-UHFFFAOYSA-M,,,,O=C(NC(Cc1cccc(F)c1)C(=O)[O-])c1ccc2ccccc2c1,
+[O][=C][Branch1][C][O-1][C][=Branch1][#Branch1][=C][C][C][=C][Ring1][Ring1][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=O],O=C([O-])C(=CC1C=C1)OC1C=CC=C(C(=O)[O-])C1=O,4.92,HCOJOSNWSCHRNR-UHFFFAOYSA-L,,,,O=C([O-])C(=CC1C=C1)OC1C=CC=C(C(=O)[O-])C1=O,
+[C][C][C][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][O-1],CCC=C(OC1C=CC=C(C(=O)[O-])C1=O)C(=O)[O-],4.92,ZYGVLWQKJKIONX-UHFFFAOYSA-L,,,,CCC=C(OC1C=CC=C(C(=O)[O-])C1=O)C(=O)[O-],
+[C][C][C][N][C][=N][C][Branch1][C][N][=C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][S][Ring1][=C],CCCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1,4.92,DCRYFMZKITUEFS-UHFFFAOYSA-N,,,,CCCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1,
+[C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=O)c1ccccc1,4.92,KRIOVPPHQSLHCZ-UHFFFAOYSA-N,7148.0,These molecules is an aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl. It has a role as a fragrance.,CHEMBL193446,,
+[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],Cc1[nH]c2ccccc2c1CCNC(=O)c1ccccc1F,4.92,UXRKUKRXVWJFER-UHFFFAOYSA-N,589075.0,"This molecule is a member of the class of indoles that is 2-methyltryptamine in which a hydrogen attached to the primary amino group has been replaced by a 2-fluorobenzoyl group. It is a cell-permeable inhibitor of actin assembly mediated by actin-related protein Arp2/3 complex which works by binding to Arp2/3 complex, stabilising the inactive state of the complex and preventing its movement into the active conformation. It has a role as an actin polymerisation inhibitor. It is a member of indoles, an organofluorine compound and a member of benzamides.",,Cc1[nH]c2ccccc2c1CCNC(=O)c1ccccc1F,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC[NH+](CC)CCNS(=O)(=O)Cc1ccc(Cl)cc1,4.92,MKQJIDUAXALKCV-UHFFFAOYSA-O,,,,CC[NH+](CC)CCNS(=O)(=O)Cc1ccc(Cl)cc1,
+[C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][O],C=CC(C)=CC1(C)SC(=O)C(C(=O)C(F)(F)F)=C1O,4.92,GYCDWYUIZVRBIM-UHFFFAOYSA-N,,,,C=CC(C)=CC1(C)SC(=O)C(C(=O)C(F)(F)F)=C1O,
+[O][=C][N][C][=Branch2][Ring1][#Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][Ring2][Ring1][Ring1][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],O=C1NC(=NS(=O)(=O)c2cccc3ccccc23)SC1=Cc1ccc(Br)cc1,4.92,CGDLWHGPJPVPDU-UHFFFAOYSA-N,149150147.0,"cid is 149150147,compound_name is N-{5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene}naphthalene-1-sulfonamide,cid_paras is 149150147,Molecular_Weight is 473.4,XLogP3 is 5.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 471.9551,Monoisotopic_Mass is 471.9551,Topological_Polar_Surface_Area is 109,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 767.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 2,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C1NC(=NS(=O)(=O)c2cccc3ccccc23)SC1=Cc1ccc(Br)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)[O-],4.92,UASVNZGVGLYRNM-UHFFFAOYSA-N,18744986.0,"cid is 18744986,compound_name is H-DL-Ser-DL-Val-DL-Pro-DL-xiIle-OH,cid_paras is 18744986,Molecular_Weight is 414.5,XLogP3 is -3.9,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 10,Exact_Mass is 414.24783482,Monoisotopic_Mass is 414.24783482,Topological_Polar_Surface_Area is 162,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 612.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)[O-],
+[NH3+1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][=N][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1],[NH3+]CC1(c2ccccc2)CCC(OCC=Cc2ccccc2)CC1,4.92,JACSEOHFDRDIAI-UHFFFAOYSA-O,,,,[NH3+]CC1(c2ccccc2)CCC(OCC=Cc2ccccc2)CC1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C([O-])c1ccccc1O,4.93,YGSDEFSMJLZEOE-UHFFFAOYSA-M,54675850.0,This molecule is a monohydroxybenzoate that is the conjugate base of salicylic acid. It has a role as a plant metabolite. It is a conjugate base of a salicylic acid.,,O=C([O-])c1ccccc1O,
+[O][=C][Branch1][Ring1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NO)c1ccccc1,4.93,VDEUYMSGMPQMIK-UHFFFAOYSA-N,10313.0,"Rhombic crystals or light beige solid. (NTP, 1992)",CHEMBL16300,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)COC(=O)NC(CC=O)c1ccccc1,4.93,DANIFTQCKXMYRY-UHFFFAOYSA-N,,,,CC(C)COC(=O)NC(CC=O)c1ccccc1,
+[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C(NCc1ccco1)c1ccc2nccnc2c1,4.93,HNDVFGAJLBLXDW-UHFFFAOYSA-N,2978966.0,"CID is 2978966,compound_name is N-(furan-2-ylmethyl)quinoxaline-6-carboxamide,cid_paras is 2978966,Molecular_Weight is 253.26,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 253.085126602,Monoisotopic_Mass is 253.085126602,Topological_Polar_Surface_Area is 68,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 324.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Solubility is >38[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1408855,,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C([O-])CCC(=O)NNC(=O)c1cccnc1,4.93,SAMUNLNIROMNHB-UHFFFAOYSA-M,,,,O=C([O-])CCC(=O)NNC(=O)c1cccnc1,
+[NH2+1][=C][N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1],[NH2+]=C1NC2(c3cccc(-c4cncc(Cl)c4)c3)CCCCC2O1,4.93,NVRCQOQFKIFZLP-UHFFFAOYSA-O,,,,[NH2+]=C1NC2(c3cccc(-c4cncc(Cl)c4)c3)CCCCC2O1,
+[C][C][=C][N][Branch2][Ring1][C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][C][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][Ring1][S][=O],Cc1cn(C2CC(O)C3(CO)CC23)c(=O)[nH]c1=O,4.94,NOWRLNPOENZFHP-UHFFFAOYSA-N,,,,Cc1cn(C2CC(O)C3(CO)CC23)c(=O)[nH]c1=O,
+[C][C][C][Branch1][C][C][C][Branch2][O][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C[NH3+])C(C)C)C(C)O)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)CC,4.94,RLDROBITMBUCDG-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C[NH3+])C(C)C)C(C)O)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)CC,
+[C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][N][Cl],C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,4.94,AVOLMBLBETYQHX-UHFFFAOYSA-M,6918973.0,"cid is 6918973,compound_name is 2-[2,3-Dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate,cid_paras is 6918973,Molecular_Weight is 302.13,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 301.0034392,Monoisotopic_Mass is 301.0034392,Topological_Polar_Surface_Area is 66.4,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is -1,Complexity is 364,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring2][O][C],COc1ccc(C=CC(=O)Nc2ccccc2C(=O)[O-])cc1OC,4.94,NZHGWWWHIYHZNX-UHFFFAOYSA-M,,,,COc1ccc(C=CC(=O)Nc2ccccc2C(=O)[O-])cc1OC,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring1][C][S][C][=C][Ring1][Branch2],O=[N+]([O-])c1ccc(CS)cc1,4.94,ACFHLWCEZHYYKX-UHFFFAOYSA-N,,,,O=[N+]([O-])c1ccc(CS)cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,4.94,CBLDOEQMBYQFEZ-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)N1CCCC1C(N)=O,4.94,HYRXEMSUMRZUSP-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)N1CCCC1C(N)=O,
+[O][=C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O],O=C1C=C(O)C(=O)C=C1O,4.94,QFSYADJLNBHAKO-UHFFFAOYSA-N,69213.0,This molecule is a natural product found in Aspergillus fumigatus with data available.,,O=C1C=C(O)C(=O)C=C1O,
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O].[C][S][C][C][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(O)C([NH3+])C(=O)NC(CS)C(=O)N1CCCC1C(N)=O.CSCCC(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CS)NC(=O)C([NH3+])C(C)O)C(=O)NC(CS)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O,4.94,PLIFJZNRJLOWAZ-UHFFFAOYSA-Q,,,,CC(O)C([NH3+])C(=O)NC(CS)C(=O)N1CCCC1C(N)=O.CSCCC(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CS)NC(=O)C([NH3+])C(C)O)C(=O)NC(CS)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCCNC(=O)c1ccc(F)cc1)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)O)C(=O)[O-],4.94,OLZYWPGYHRYADA-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CCCCNC(=O)c1ccc(F)cc1)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)O)C(=O)[O-],
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccc(O)cc1)C(=O)[O-],4.94,OUYCCCASQSFEME-UHFFFAOYSA-N,1153.0,"This molecule is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a polar amino acid and an aromatic amino acid. It contains a 4-hydroxybenzyl group. It is functionally related to a propionic acid. It is a conjugate base of a tyrosinium. It is a conjugate acid of a tyrosinate(1-).",CHEMBL108615,,
+[O][=C][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1,4.95,KRCXZGYVOZSCSF-UHFFFAOYSA-N,,,CHEMBL113537,,
+[NH3+1][C][C][C][C][C][Branch2][Ring1][Ring2][NH2+1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],4.95,JXNGDSIPMBNTNL-UHFFFAOYSA-N,,,,[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][C][Branch1][C][C][N][C][=N][C][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Branch1][Branch1][N][C][C][O][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1],CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21,4.95,XZEFMZCNXDQXOZ-UHFFFAOYSA-N,,,CHEMBL311228,,
+[C][C][N][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O][C][=Branch1][C][=O][C][Ring2][Ring1][O][=O],CCN1CCN(C(=O)NC(CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O,4.95,RSVZQUMTCHOFDU-UHFFFAOYSA-N,,,,CCN1CCN(C(=O)NC(CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O,
+[C][C][C][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1],CCCc1nnc(N)s1,4.95,NLQURINLKRAGIF-UHFFFAOYSA-N,,,,CCCc1nnc(N)s1,
+[C][S+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,4.95,MEFKEPWMEQBLKI-UHFFFAOYSA-O,1079.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL3560400,,
+[N][C][=C][C][=C][C][=C][C][Branch1][P][C][C][NH2+1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1],Nc1ccc2ccc(CC[NH2+]CCc3cccc(F)c3)cc2n1,4.95,UAVGQDSBRIPETE-UHFFFAOYSA-O,,,,Nc1ccc2ccc(CC[NH2+]CCc3cccc(F)c3)cc2n1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O],O=C([O-])C1(O)C=C(CO)C(O)C(O)C1,4.95,QZOLOUIVSUKSKM-UHFFFAOYSA-M,,,,O=C([O-])C1(O)C=C(CO)C(O)C(O)C1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][=C],NC(=O)c1cccc(NC(=O)CCC(=O)[O-])c1,4.95,IQDYBIOBYSQBQY-UHFFFAOYSA-M,,,,NC(=O)c1cccc(NC(=O)CCC(=O)[O-])c1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCCNC(=O)c1ccc(Br)cc1)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)O)C(=O)[O-],4.95,CGKPHEXVGUEFDK-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CCCCNC(=O)c1ccc(Br)cc1)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)O)C(=O)[O-],
+[NH3+1][C][C][C][C][C][C][=Branch1][C][=O][O-1],[NH3+]CCCCCC(=O)[O-],4.96,SLXKOJJOQWFEFD-UHFFFAOYSA-N,517030.0,"This molecule is zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid., This molecule is a natural product found in Arabidopsis thaliana, Brassica napus, and other organisms with data available.",CHEMBL1046,,
+[C][S][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CSCCC(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,4.96,XKHNDTVCRRNEDP-UHFFFAOYSA-J,,,,CSCCC(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1,4.96,LMGQGPVCSYOMNS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1,
+[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=N][C][Branch2][#Branch1][=C][C][=Branch1][C][=O][N][C][C][C][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O][C][C][Ring2][Branch1][Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring2][Branch1][#C],CC(=O)N1Cc2ccccc2CC1c1nc(C(=O)N2CCC(C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)N3CCCC3C(N)=O)CC2)c(C(C)C)s1,4.96,YPRKIHFZPYDPHA-UHFFFAOYSA-N,,,,CC(=O)N1Cc2ccccc2CC1c1nc(C(=O)N2CCC(C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)N3CCCC3C(N)=O)CC2)c(C(C)C)s1,
+[C][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Branch1][C][F][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][Ring1][O],CC1CCCCC1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O,4.96,CMCDWLMEDRBWIR-UHFFFAOYSA-O,,,,CC1CCCCC1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)[O-],4.96,FFEARJCKVFRZRR-UHFFFAOYSA-N,876.0,"This molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It is functionally related to a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.",CHEMBL274119,,
+[C][S][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][C][N][=O],CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)CS)C(N)=O,4.96,LNLWXWOYQHAKTD-UHFFFAOYSA-N,,,,CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)CS)C(N)=O,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch2][Ring1][Ring2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Ring2][Ring1][#C][N][C][Branch1][C][C][=O],COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(C)C(O)C(O)C2O)C1NC(C)=O,4.96,RWKWUCRJWBOBDY-UHFFFAOYSA-N,5288279.0,This molecule is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It is functionally related to an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.,,COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(C)C(O)C(O)C2O)C1NC(C)=O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=C][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][P][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1,4.96,NMAZGYDYIYLSLJ-UHFFFAOYSA-N,23586145.0,"cid is 23586145,compound_name is 4-{[5-(Cyclohexylmethoxy)[1,2,4]triazolo[1,5-A]pyrimidin-7-YL]amino}benzenesulfonamide,cid_paras is 23586145,Molecular_Weight is 402.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 402.14740976,Monoisotopic_Mass is 402.14740976,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 601.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL206109,,
+[C][C][=C][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][=C][Ring1][P][=C][Ring2][Ring1][=Branch2],Cc1cccc(C(=O)c2ccnc(NCc3ccc(C(N)=[NH2+])cc3)c2)c1,4.96,MBJYEMUMDMGQQC-UHFFFAOYSA-O,,,,Cc1cccc(C(=O)c2ccnc(NCc3ccc(C(N)=[NH2+])cc3)c2)c1,
+[O][=C][N][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],O=C1NCC(CO)C(O)C1O,4.96,ARBXEMIAJIJEQI-UHFFFAOYSA-N,,,,O=C1NCC(CO)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC(=O)NC1C[NH2+]CC(O)C(O)C1O,4.96,RGHXJBVAPJFIEQ-UHFFFAOYSA-O,,,,CC(=O)NC1C[NH2+]CC(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(=O)OC(CO)C(O)C1O,4.96,NELQYZRSPDCGRQ-UHFFFAOYSA-N,4660278.0,"This molecule is a deoxygluconolactone that results from the cyclisation and formal condensation of the carboxy group of 2-amino-2-deoxy-D-gluconic acid with its 5-hydroxy group. It is a sex pheromone found in the urine of female blue crabs, Callinectes sapidus. It has a role as a pheromone, an EC 2.3.2.52 (beta-N-acetylhexosaminidase) inhibitor and an animal metabolite. It is functionally related to a 2-amino-2-deoxy-D-gluconic acid.",,CC(=O)NC1C(=O)OC(CO)C(O)C1O,
+[C][C][=C][N][Branch2][Ring2][Branch1][C][C][C][Branch1][C][O][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring2][Ring1][Ring2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][O][=O],Cc1cn(C2CC(O)C(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O,4.96,GGXGAHUHZPSFRR-UHFFFAOYSA-N,,,,Cc1cn(C2CC(O)C(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O,
+[N][C][=Branch1][C][=NH2+1][N][C][C][S][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCSC(CC(=O)[O-])C(=O)[O-],4.96,VKVCLXDFOQQABP-UHFFFAOYSA-M,,,,NC(=[NH2+])NCCSC(CC(=O)[O-])C(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],CCCCCCCCCCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1,4.96,XTWPUBVVNIJMOQ-UHFFFAOYSA-N,,,,CCCCCCCCCCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1,
+[C][NH1+1][Branch1][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][C][N][Branch2][Branch1][C][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring2][Ring2],C[NH+](C)CCC[NH+](C)C1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1,4.96,LWWQYOWAPGRPRH-UHFFFAOYSA-P,,,,C[NH+](C)CCC[NH+](C)C1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],4.96,BCUOBLFCEDTKNX-UHFFFAOYSA-O,,,,CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[NH3+1][C][Branch1][=N][C][C][C][C][B-2][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O-1],[NH3+]C(CCCC[B-2](=O)(O)O)C(=O)[O-],4.96,YWLBFRXGPYGMNQ-UHFFFAOYSA-N,,,,[NH3+]C(CCCC[B-2](=O)(O)O)C(=O)[O-],
+[N][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][=C][N][=N][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Ring1][O][=C][Ring1][#C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],Nc1ccc2c(O)c(N=Nc3ccc4c(O)cc(S(=O)(=O)[O-])cc4c3)c(S(=O)(=O)[O-])cc2c1,4.96,ZSHNSNDVNDUHIM-UHFFFAOYSA-L,,,,Nc1ccc2c(O)c(N=Nc3ccc4c(O)cc(S(=O)(=O)[O-])cc4c3)c(S(=O)(=O)[O-])cc2c1,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Ring1][O][O][=C][Ring2][Ring1][C],O=C(c1ccccc1)c1cccc(C2=CC(O)(C(=O)[O-])CC(O)C2O)c1,4.96,XHOCFTKQBAZROZ-UHFFFAOYSA-M,,,,O=C(c1ccccc1)c1cccc(C2=CC(O)(C(=O)[O-])CC(O)C2O)c1,
+[N][#C][C][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][C][C][C][Ring2][Ring1][#Branch1],N#CC1(OC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)CCCCC1,4.96,VRCMTLQTPNLTIN-UHFFFAOYSA-O,,,,N#CC1(OC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)CCCCC1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2],O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1,4.96,BUKMSYYNNHEANR-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1,
+[C][C][=C][Branch2][Ring1][C][O][C][=C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][O][C][=Branch1][C][=O][O-1],CC=C(OC1=CCCC(C(=O)[O-])C1O)C(=O)[O-],4.96,VLJKANCCQDMQRG-UHFFFAOYSA-L,,,,CC=C(OC1=CCCC(C(=O)[O-])C1O)C(=O)[O-],
+[C][=C][C][NH1+1][Branch2][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],C=CC[NH+](Cc1ccccc1C(=O)NC(CCC)c1ccc(OC)cc1)Cc1ccc2c(c1C(=O)[O-])OCO2,4.96,BMRIMVDVHSTXPF-UHFFFAOYSA-N,,,,C=CC[NH+](Cc1ccccc1C(=O)NC(CCC)c1ccc(OC)cc1)Cc1ccc2c(c1C(=O)[O-])OCO2,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl,4.96,DBDDOCJSWVIZAN-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],NS(=O)(=O)c1ccccc1,4.96,KHBQMWCZKVMBLN-UHFFFAOYSA-N,7370.0,This molecule is a sulfonamide.,CHEMBL27601,,11915.0
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][P][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,4.96,CILYIEBUXJIHCO-UHFFFAOYSA-M,146681084.0,This molecule is the conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose.,,CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=C],COc1cccc(C(=O)c2nonc2N)c1,4.96,SIOKNPJSYPBGMD-UHFFFAOYSA-N,,,,COc1cccc(C(=O)c2nonc2N)c1,
+[C][O][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][O],COc1cc(-c2ccc(N3CCOCC3)cc2)cc(C)c1O,4.96,LUWYUXWJRQRONA-UHFFFAOYSA-N,,,,COc1cc(-c2ccc(N3CCOCC3)cc2)cc(C)c1O,
+[O][=C][Branch1][P][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(C=Cc1ccc(O)c(O)c1)NCCc1ccc(O)cc1,4.97,VSHUQLRHTJOKTA-UHFFFAOYSA-N,54408305.0,"This molecule is a natural product found in Piper umbellatum, Xylopia aethiopica, and other organisms with data available.",,O=C(C=Cc1ccc(O)c(O)c1)NCCc1ccc(O)cc1,
+[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][C][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2],CC1=C(CC(=O)[O-])c2cc(F)ccc2C1Cc1ccc(S(C)=O)cc1,4.97,NEDJGACNUJIKSE-UHFFFAOYSA-M,,,,CC1=C(CC(=O)[O-])c2cc(F)ccc2C1Cc1ccc(S(C)=O)cc1,
+[N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],Nc1nc2ccc(Cl)cc2[nH]1,4.97,PDOCNPCPPLPXRV-UHFFFAOYSA-N,,,CHEMBL269158,,4738.0
+[C][N][C][C][=C][Branch1][N][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][C][=Branch1][O][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Ring1][Branch1][O][C][O][Ring1][Branch2],CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,4.97,CIUHLXZTZWTVFL-UHFFFAOYSA-N,124069.0,"This molecule is a benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has a role as a metabolite and an antifungal agent. It derives from a hydride of a sanguinarine.",CHEMBL465678,,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][NH1][C][Branch1][C][S][=N][C][=Ring1][=Branch1][NH1][Ring1][O],[NH2+]=c1[nH]c(=O)c2[nH]c(S)nc2[nH]1,4.97,JHEKNTQSGTVPAO-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=O)c2[nH]c(S)nc2[nH]1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O,4.97,PJAUJPCYGSSKIW-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O,
+[C][C][Branch2][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(=O)[O-],4.97,PCYXARCCQUFBKF-UHFFFAOYSA-O,,,,CC(NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C([O-])c1ccc(O)cc1,4.97,FJKROLUGYXJWQN-UHFFFAOYSA-M,54675830.0,"This molecule is the conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a benzoate. It is a conjugate base of a 4-hydroxybenzoic acid.",,O=C([O-])c1ccc(O)cc1,
+[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-],4.97,ZDKPYOIEIOQAGN-UHFFFAOYSA-N,18744173.0,"cid is 18744173,compound_name is H-DL-Ser-DL-Trp-DL-Phe-DL-Pro-OH,cid_paras is 18744173,Molecular_Weight is 535.6,XLogP3 is -0.9,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 11,Exact_Mass is 535.24308379,Monoisotopic_Mass is 535.24308379,Topological_Polar_Surface_Area is 178,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 881.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,[NH3+]C(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O)C(C)O,4.98,SKXLFLMRNPNEGK-UHFFFAOYSA-Q,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O)C(C)O,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][O],CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)C)C(C)O,4.98,COSNZJMZFRXATC-UHFFFAOYSA-Q,,,,CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)C)C(C)O,
+[NH3+1][C][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],4.98,XUIIKFGFIJCVMT-UHFFFAOYSA-N,853.0,"This molecule is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.",CHEMBL42115,,21991.0
+[C][C][Branch1][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(C)NC(=O)C[NH3+])C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)C,4.98,IFUJORDSMMAESX-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(C)NC(=O)C[NH3+])C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)C,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Ring1][Branch2][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][O][O][Ring2][Ring1][Branch1],O=C([O-])C1=CC(O)C(O)C(OC2C(C(=O)[O-])OC(O)C(O)C2O)O1,4.98,LLVVMXFNKAHVEZ-UHFFFAOYSA-L,,,,O=C([O-])C1=CC(O)C(O)C(OC2C(C(=O)[O-])OC(O)C(O)C2O)O1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C([O-])c1ccccc1O,4.98,YGSDEFSMJLZEOE-UHFFFAOYSA-M,54675850.0,This molecule is a monohydroxybenzoate that is the conjugate base of salicylic acid. It has a role as a plant metabolite. It is a conjugate base of a salicylic acid.,,O=C([O-])c1ccccc1O,
+[C][O][C][=C][C][=C][Branch2][Ring2][O][O][C][C][N][C][C][C][C][C][C][Branch1][Branch1][C][Ring1][Branch2][=O][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][S][O][C],COc1ccc(OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC,4.98,VTROBZZFTVMDIJ-UHFFFAOYSA-N,,,CHEMBL2348593,,382186.0
+[C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CO)CC(=O)[O-])C(C)C,4.99,MABXEJOGYRIYTM-UHFFFAOYSA-M,,,,CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CO)CC(=O)[O-])C(C)C,
+[O][=C][Branch1][C][O-1][C][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C=C(CCc1ccc(Cl)cc1)c1ccccc1,4.99,LLJYFDRQFPQGNY-UHFFFAOYSA-M,,,,O=C([O-])C=C(CCc1ccc(Cl)cc1)c1ccccc1,
+[C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][Ring1][=N],Cc1c(C(=O)CCc2ccccc2)oc2cccc(OC3CC[NH2+]CC3)c12,4.99,ZUAGYVKWPGUWFU-UHFFFAOYSA-O,,,,Cc1c(C(=O)CCc2ccccc2)oc2cccc(OC3CC[NH2+]CC3)c12,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1],O=C([O-])c1ccc(O)c2ncccc12,4.99,JGRPKOGHYBAVMW-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(O)c2ncccc12,
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)[O-],4.99,ZFERZAMPQIXCPM-UHFFFAOYSA-M,,,,Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)[O-],
+[C][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1],Cc1ncoc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)CC(C)(C)C)cc1,4.99,MHBMGYUTFNIVKQ-UHFFFAOYSA-N,,,,Cc1ncoc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)CC(C)(C)C)cc1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)Nc1cc2ccccc2cc1C(=O)[O-],5.0,DQBLKSRRWDWNKQ-UHFFFAOYSA-L,,,,O=C([O-])C(=O)Nc1cc2ccccc2cc1C(=O)[O-],
+[C][C][C][B][Branch1][C][O][O],CCCB(O)O,5.0,JAQOMSTTXPGKTN-UHFFFAOYSA-N,,,,CCCB(O)O,
+[C][C][=C][NH1][C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][S][C][C][C][=Branch1][C][=O][O-1],Cc1c[nH]c(C=C2C(=O)Nc3ccccc32)c1CCC(=O)[O-],5.0,JNDVEAXZWJIOKB-UHFFFAOYSA-M,,,,Cc1c[nH]c(C=C2C(=O)Nc3ccccc32)c1CCC(=O)[O-],
+[N][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],Nc1nc2ccc(O)cc2[nH]1,5.0,FNSYWIPPPFVBAV-UHFFFAOYSA-N,,,CHEMBL126589,,
+[C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][N][Cl],C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,5.0,AVOLMBLBETYQHX-UHFFFAOYSA-M,6918973.0,"cid is 6918973,compound_name is 2-[2,3-Dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate,cid_paras is 6918973,Molecular_Weight is 302.13,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 301.0034392,Monoisotopic_Mass is 301.0034392,Topological_Polar_Surface_Area is 66.4,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is -1,Complexity is 364,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,
+[C][O][C][O][C][Branch1][C][C][C][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][C][=Branch1][C][=O][C][=Ring1][S][Ring2][Ring1][Branch1],COC1OC(C)Cc2oc3cc(O)c(O)c(C(=O)[O-])c3c(=O)c21,5.0,RSFJMLCZHPZXCW-UHFFFAOYSA-M,,,,COC1OC(C)Cc2oc3cc(O)c(O)c(C(=O)[O-])c3c(=O)c21,
+[NH2+1][=C][Branch1][Ring1][N][O][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH2+]=C(NO)NCCCC([NH3+])C(=O)[O-],5.0,FQWRAVYMZULPNK-UHFFFAOYSA-O,,,,[NH2+]=C(NO)NCCCC([NH3+])C(=O)[O-],
+[C][O][C][C][=C][O][C][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring1][P][C][Branch1][=C][C][=N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][O][C][Ring1][P][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Branch1][Branch2][C],COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CCCC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,5.0,ZSRVKBSPKWYZMC-UHFFFAOYSA-O,,,,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CCCC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,
+[C][O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][=N][C][NH2+1][N][C][=Branch1][C][=O][S][C][Ring1][#Branch1][C][=C][C][=C][Ring1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2][O][C],COc1ccc(C(=O)N2CCCc3cc(C4[NH2+]NC(=O)SC4C)ccc32)cc1OC,5.0,PFWGLGQPERRRQI-UHFFFAOYSA-O,,,,COc1ccc(C(=O)N2CCCc3cc(C4[NH2+]NC(=O)SC4C)ccc32)cc1OC,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][Branch1][C][N][=NH2+1],CC(=O)Nc1ccc(C(=O)[O-])cc1NC(N)=[NH2+],5.0,UDQJOWCVSMIZJP-UHFFFAOYSA-N,,,CHEMBL55440,,29153.0
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1],CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CS)C(=O)[O-],5.0,ZXJHGAJSJQDKMS-UHFFFAOYSA-S,,,,CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CS)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)[O-],5.0,XANZWVJKKOQJCQ-UHFFFAOYSA-K,,,,CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)[O-],
+[C][O][C][O][C][Branch1][C][C][C][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][C][=Branch1][C][=O][C][=Ring1][S][Ring2][Ring1][Branch1],COC1OC(C)Cc2oc3cc(O)c(O)c(C(=O)[O-])c3c(=O)c21,5.0,RSFJMLCZHPZXCW-UHFFFAOYSA-M,,,,COC1OC(C)Cc2oc3cc(O)c(O)c(C(=O)[O-])c3c(=O)c21,
+[N][C][=N][C][=N][C][C][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=N][NH1][C][Ring2][Ring1][C][=Ring1][=C],Nc1ncnc2c(C3OC(CO)C(O)C3O)n[nH]c12,5.0,KBHMEHLJSZMEMI-UHFFFAOYSA-N,,,CHEMBL273712,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,5.0,JINJZWSZQKHCIP-UHFFFAOYSA-M,140510627.0,"cid is 140510627,compound_name is (3R,4R)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate,cid_paras is 140510627,Molecular_Weight is 290.25,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 290.08759147,Monoisotopic_Mass is 290.08759147,Topological_Polar_Surface_Area is 159,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1.0,Complexity is 404.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 4.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][=N][C][Ring1][=N][=C][Ring1][P],NC(=[NH2+])c1ccc2[nH]c(-c3cc(F)ccc3O)nc2c1,5.0,JOGOACSSLJEREC-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cc(F)ccc3O)nc2c1,
+[NH3+1][C][C][C][C][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC(NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],5.0,YGWINSZTEJVJAI-UHFFFAOYSA-N,,,,[NH3+]CCCCC(NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],
+[C][C][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CC(NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CCC(=O)[O-])C(C)C)C(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1,5.0,NYQYLTBOQBAYCN-UHFFFAOYSA-M,,,,CC(NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CCC(=O)[O-])C(C)C)C(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1,
+[O][=C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2],O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1,5.0,ZLAKCKVFSRSENR-UHFFFAOYSA-N,,,CHEMBL270527,,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,5.0,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][=N][C][=C][Branch1][#C][C][N+1][=C][S][C][Branch1][Ring2][C][C][O][=C][Ring1][Branch2][C][C][Branch1][C][N][=N][Ring1][P],Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,5.0,JZRWCGZRTZMZEH-UHFFFAOYSA-N,1130.0,"This molecule is a primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol and a vitamin B1. It is a conjugate base of a thiamine(2+).",CHEMBL1547,,
+[C][C][Branch1][C][O][C][Branch2][#Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C(CS)NC(=O)C([NH3+])Cc1ccccc1)C(N)=O,5.0,ZQXBKYDKXGVTKA-UHFFFAOYSA-O,,,,CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C(CS)NC(=O)C([NH3+])Cc1ccccc1)C(N)=O,
+[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][Ring1][=Branch2][=C][Ring1][=N],CCOC(=O)CCc1ccc2ccc(C(N)=[NH2+])cc2c1,5.0,QTWXAXALPGDSSU-UHFFFAOYSA-O,,,,CCOC(=O)CCc1ccc2ccc(C(N)=[NH2+])cc2c1,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)O,5.0,LYNDVUAYKSXFLP-UHFFFAOYSA-M,,,,CC(C)CC([NH3+])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)c1ccco1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],5.0,ULCATSBNAQXWKO-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)c1ccco1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][=Branch1][C][=O][N][S][Ring1][=Branch1][=Branch1][C][=O][=O],COc1ccc(-c2ccccc2)cc1N1CC(=O)NS1(=O)=O,5.0,IGXKSKWHHHYBFM-UHFFFAOYSA-N,4369451.0,"CID is 4369451,compound_name is 5-(4-Methoxybiphenyl-3-YL)-1,2,5-thiadiazolidin-3-one 1,1-dioxide,cid_paras is 4369451,Molecular_Weight is 318.3,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 318.06742811,Monoisotopic_Mass is 318.06742811,Topological_Polar_Surface_Area is 84.1,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 510.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL193233,,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C([NH3+])C(C)O)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,5.0,ZYWOCPZUXANQOZ-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C([NH3+])C(C)O)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,
+[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,5.0,KTUFNOKKBVMGRW-UHFFFAOYSA-P,,,,Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring1],CN(C)c1ccc(C(=O)NCC2[NH2+]C(CO)C(O)C2O)cc1,5.0,OULLPOCYJLHTGG-UHFFFAOYSA-O,,,,CN(C)c1ccc(C(=O)NCC2[NH2+]C(CO)C(O)C2O)cc1,
+[C][C][=Branch1][C][=O][N+1][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][N+1][=Branch1][C][=O][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][Ring1][S][=O],CC(=O)[N+](=O)CCCC(NC(=O)C(C)NC(=O)C([NH3+])CO)C(=O)NC1CCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C(C)=O)NC(=O)C(CC(=O)[O-])NC1=O,5.0,AWBOKNJGMJCUFR-UHFFFAOYSA-P,,,,CC(=O)[N+](=O)CCCC(NC(=O)C(C)NC(=O)C([NH3+])CO)C(=O)NC1CCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C(C)=O)NC(=O)C(CC(=O)[O-])NC1=O,
+[N][C][=Branch1][C][=O][C][C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N+1][=Branch1][C][=O][C][=O][N][C][=Branch1][C][=O][C][C][C][N][=C][Branch1][#Branch1][C][Branch1][C][NH3+1][C][O][N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N+1][=Branch1][C][=O][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],NC(=O)CCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC[N+](=O)C=O)NC(=O)C1CCN=C(C([NH3+])CO)N1)C(=O)NC(CCC[N+](=O)C=O)C(=O)NCC(=O)[O-],5.0,SYIMNDVDYXMEBI-UHFFFAOYSA-P,,,,NC(=O)CCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC[N+](=O)C=O)NC(=O)C1CCN=C(C([NH3+])CO)N1)C(=O)NC(CCC[N+](=O)C=O)C(=O)NCC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O],O=C([O-])C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,5.0,YOZOZANENKPWEP-UHFFFAOYSA-M,,,,O=C([O-])C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][Ring1][=N],O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,5.0,FWEOQOXTVHGIFQ-UHFFFAOYSA-M,,,,O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,
+[C][C][O][C][=C][C][Branch2][Ring1][Branch1][C][C][S][C][=Branch1][C][=S][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2][=O][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring2][Ring1][Ring2][O],CCOc1cc(CC2SC(=S)N(CC(=O)[O-])C2=O)c(Br)c(Br)c1O,5.0,ABQHPGHMYXJJIV-UHFFFAOYSA-M,,,,CCOc1cc(CC2SC(=S)N(CC(=O)[O-])C2=O)c(Br)c(Br)c1O,
+[C][N][C][=C][Branch2][Ring1][S][C][C][=C][C][=N][N][=C][Branch1][S][S][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][S][N][=Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=Branch2],Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,5.0,BCZUAADEACICHN-UHFFFAOYSA-N,24779724.0,"This molecule is a member of the class of triazolopyridazines that is 6-(1-methylpyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine-3-thiol in which the thiol hydrogen is replaced by a quinolin-6-yl group. It has a role as a c-Met tyrosine kinase inhibitor and a nephrotoxic agent. It is a member of quinolines, a triazolopyridazine, a member of pyrazoles, a biaryl and an aryl sulfide.",CHEMBL1236107,,
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][=N][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][Ring2][Ring1][Branch1],COc1ccc(C(=O)N=NCc2cc(Br)c(O)c(Br)c2O)cc1,5.0,DLNIBUGPBCMZDP-UHFFFAOYSA-N,,,,COc1ccc(C(=O)N=NCc2cc(Br)c(O)c(Br)c2O)cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(CO)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)C)C(C)O,5.0,FKMIQJAYYKOMRM-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(CO)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)C)C(C)O,
+[C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][C][=C][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N][NH1][Ring1][S][NH1][N][=C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][=Branch2],COc1cc(N)ccc1-c1ccc2c(-c3nc4cccc(N5CC[NH+](C)CC5)c4[nH]3)[nH]nc2c1,5.0,XONAFDRMWJEXGF-UHFFFAOYSA-O,,,,COc1cc(N)ccc1-c1ccc2c(-c3nc4cccc(N5CC[NH+](C)CC5)c4[nH]3)[nH]nc2c1,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,5.0,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[C][C][O][C][Branch2][Branch1][#C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,5.0,SLGABGHEBCWPDM-UHFFFAOYSA-O,,,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[O][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][NH1][N][=C][Ring1][#C][NH1][Ring2][Ring1][#Branch1],O=c1cc(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)[nH]nc2[nH]1,5.0,YEINPIKXEQEWSU-UHFFFAOYSA-N,,,CHEMBL1230164,,228766.0
+[C][N][C][Branch1][Ring1][N][C][=NH1+1][C][C][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CNC(NC)=[NH+]CCCC(NC(=O)C[NH3+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)[O-],5.0,YGDSPJRJSHMSPU-UHFFFAOYSA-Q,,,,CNC(NC)=[NH+]CCCC(NC(=O)C[NH3+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)[O-])C(C)CC,5.0,OFRBIWSONSKXDO-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)[O-])C(C)CC,
+[C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2],COc1cccc(C(N)=O)c1,5.0,VKPLPDIMEREJJF-UHFFFAOYSA-N,,,CHEMBL123978,,
+[C][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1,5.0,FTZGWEAUHOMNIG-UHFFFAOYSA-N,,,,CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O,5.0,PJAUJPCYGSSKIW-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][C][NH2+1][C][C][Ring1][=Branch1],Nc1ncnc2c1cnn2CC1CC[NH2+]CC1,5.0,WIWYTHZSXOQVGK-UHFFFAOYSA-O,,,,Nc1ncnc2c1cnn2CC1CC[NH2+]CC1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=N][Ring1][O],NC(=O)c1ccc2cccc(O)c2n1,5.0,SDLPADBAAMHWQB-UHFFFAOYSA-N,2831986.0,This molecule is a member of quinolines.,CHEMBL2032371,,352503.0
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=NH2+1][N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],COc1ccc(C2(c3cccc(-c4cccnc4)c3)CC(OC)C(=[NH2+])N2)cc1,5.0,XBWQSEBJKSPBBV-UHFFFAOYSA-O,,,,COc1ccc(C2(c3cccc(-c4cccnc4)c3)CC(OC)C(=[NH2+])N2)cc1,
+[O][=C][Branch1][C][O-1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CC(=O)C(=O)[O-],5.0,KHPXUQMNIQBQEV-UHFFFAOYSA-L,164550.0,This molecule is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate and an oxo dicarboxylic acid dianion. It is functionally related to a succinate(2-). It is a conjugate base of an oxaloacetic acid.,,O=C([O-])CC(=O)C(=O)[O-],
+[O][=C][Branch2][Ring1][#Branch1][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1,5.0,FPFCFOIMTFHSNY-UHFFFAOYSA-N,,,CHEMBL2064419,,356490.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=N][Ring1][O],O=C([O-])c1ccc2cccc(O)c2n1,5.0,UHBIKXOBLZWFKM-UHFFFAOYSA-M,,,,O=C([O-])c1ccc2cccc(O)c2n1,
+[C][C][O][C][=C][Branch1][C][I][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][NH2+1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1],CCOc1c(I)cc(Cl)cc1C[NH2+]CCCNC(=O)Nc1ccsc1,5.0,FFSZNPGAUXCRFJ-UHFFFAOYSA-O,,,,CCOc1c(I)cc(Cl)cc1C[NH2+]CCCNC(=O)Nc1ccsc1,
+[C][C][=C][Branch1][#Branch2][C][C][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][P][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],CC1=C(CCc2nn[nH]n2)c2cc(F)ccc2C1=Cc1ccc(C(C)C)cc1,5.0,XBRDZHUUARVXDN-UHFFFAOYSA-N,,,,CC1=C(CCc2nn[nH]n2)c2cc(F)ccc2C1=Cc1ccc(C(C)C)cc1,
+[C][C][=C][Branch1][#Branch2][C][C][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],CC1=C(CCc2nn[nH]n2)c2ccccc2C1=Cc1ccc(C(C)C)cc1,5.0,QSWFMFNUTKAURC-UHFFFAOYSA-N,,,,CC1=C(CCc2nn[nH]n2)c2ccccc2C1=Cc1ccc(C(C)C)cc1,
+[O][=N][C][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][N][=C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][NH1][C][=Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2],O=NC1CCc2cc(-c3nc(C4CC[NH2+]CC4)[nH]c3-c3ccncc3)ccc21,5.0,YPUCRGLYZSAWRC-UHFFFAOYSA-O,,,,O=NC1CCc2cc(-c3nc(C4CC[NH2+]CC4)[nH]c3-c3ccncc3)ccc21,
+[C][C][=C][C][=C][Branch2][Ring1][#C][O][C][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][S][Ring1][#C][C][=C][Ring2][Ring1][#Branch1],Cc1ccc(OCc2nc(C(=O)NC3CCS(=O)(=O)C3)cs2)cc1,5.0,VINDBUONEPJWMV-UHFFFAOYSA-N,17441991.0,"cid is 17441991,compound_name is N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenoxy)methyl]thiazole-4-carboxamide (4a),cid_paras is 17441991,Molecular_Weight is 366.5,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 366.07079941,Monoisotopic_Mass is 366.07079941,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 541,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccc(OCc2nc(C(=O)NC3CCS(=O)(=O)C3)cs2)cc1,
+[N][C][=C][C][=C][C][C][=Branch1][C][=O][NH1][C][=C][C][Ring1][O][=Ring1][#Branch1],Nc1cccc2c(=O)[nH]ccc12,5.0,SVASVGVAQIVSEZ-UHFFFAOYSA-N,2072.0,This molecule is a member of isoquinolines.,CHEMBL446240,,177375.0
+[C][C][C][N][N][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][=C][Ring1][P][C][N][Ring2][Ring1][Branch1][C][=C][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],CC1Cn2ncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2CN1c1ccnc2[nH]ccc12,5.0,UGAYOLUDSWRLMK-UHFFFAOYSA-N,,,,CC1Cn2ncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2CN1c1ccnc2[nH]ccc12,
+[C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O],CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O,5.01,JUCZMZWYUIRMPL-UHFFFAOYSA-O,,,,CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O,
+[O][=C][Branch2][Ring1][=Branch1][N][N][=C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(NN=Cc1cc(Br)c(O)c(Br)c1O)c1cccnc1,5.01,PYVJEAZDEZTGIS-UHFFFAOYSA-N,,,,O=C(NN=Cc1cc(Br)c(O)c(Br)c1O)c1cccnc1,
+[C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][S][C][=Branch2][Ring1][#Branch1][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][=N][NH1][Ring1][Branch1][N][C][Ring2][Ring1][Ring1][=O][O][Ring2][Ring1][#Branch2],CCc1ccc(C=C2SC(=NC(c3ccc(F)cc3)c3nnn[nH]3)NC2=O)o1,5.01,BKZOQCGDCHOGOQ-UHFFFAOYSA-N,,,,CCc1ccc(C=C2SC(=NC(c3ccc(F)cc3)c3nnn[nH]3)NC2=O)o1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1,5.01,CGIGDMFJXJATDK-UHFFFAOYSA-M,,,,COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1,
+[C][C][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch2][=O],CCN1CCN(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O,5.01,INXKLMQPFNYGIK-UHFFFAOYSA-N,,,,CCN1CCN(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O,
+[C][S][C][C][C][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-],5.01,WEWGKNUVTCAJAD-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-],
+[C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring2][=C][O][C][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][Ring2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],COC1OC(C(=O)[O-])C(OC2OC(COS(=O)(=O)[O-])C(O)C(OS(=O)(=O)[O-])C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],5.01,RMQKLKCIZDHGTC-UHFFFAOYSA-I,,,,COC1OC(C(=O)[O-])C(OC2OC(COS(=O)(=O)[O-])C(O)C(OS(=O)(=O)[O-])C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][NH1+1][Branch2][Ring1][N][C][C][=C][C][Branch1][=N][C][#C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][I][=C][Ring1][P][O][C][C][Ring2][Ring1][=Branch2],CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCNc3ccccc3)cc(I)c2O)CC1,5.01,IZUZDXSTWPMHFT-UHFFFAOYSA-P,,,,CC[NH+](CC)C1CC[NH+](Cc2cc(C#CCNc3ccccc3)cc(I)c2O)CC1,
+[O][=C][Branch1][C][O-1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1],O=C([O-])C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1,5.01,BUVOKLVKLLIAKV-UHFFFAOYSA-N,,,,O=C([O-])C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1,
+[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N],O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(-c2ncccn2)c1,5.01,WMPLYYWUNLVUAC-UHFFFAOYSA-N,,,,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(-c2ncccn2)c1,
+[N][C][=N][C][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][#C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2],Nc1nc2nc(SCC(=O)c3ccccc3)[nH]c2c(=O)[nH]1,5.01,NKOHKWPHYBOMJX-UHFFFAOYSA-N,135526726.0,"CID is 135526726,compound_name is 2-Amino-8-[(2-Oxo-2-Phenylethyl)sulfanyl]-1,9-Dihydro-6h-Purin-6-One,cid_paras is 135526726,Molecular_Weight is 301.33,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 301.06334578,Monoisotopic_Mass is 301.06334578,Topological_Polar_Surface_Area is 139,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 464.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3233201,,415949.0
+[C][C][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][N],CCN1CNS(=O)(=O)c2ncccc21,5.01,YUNAWRDISADKIN-UHFFFAOYSA-N,,,CHEMBL103741,,58800.0
+[O][=C][C][NH2+1][C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][NH1][N][=C][Ring1][Branch1][N][Ring1][S],O=C1C[NH2+]CC2=C1C(c1ccccc1F)c1c[nH]nc1N2,5.01,ITULOGMVDYUWCK-UHFFFAOYSA-O,,,,O=C1C[NH2+]CC2=C1C(c1ccccc1F)c1c[nH]nc1N2,
+[N][C][=N][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2],Nc1nc2cc[nH]c2c(=O)[nH]1,5.02,FFYPRJYSJODFFD-UHFFFAOYSA-N,,,CHEMBL367746,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],5.02,JRTNMNUVJDDEJA-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][C][Ring1][Branch2][=O][C][=Ring1][=C][N][C][C][NH2+1][C][C][Ring1][=Branch1],CCNC(=O)c1[nH]nc(C2=CC(Cl)=C(O)CC2=O)c1N1CC[NH2+]CC1,5.02,OISBGHIFZWQOSX-UHFFFAOYSA-O,,,,CCNC(=O)c1[nH]nc(C2=CC(Cl)=C(O)CC2=O)c1N1CC[NH2+]CC1,
+[N][C][=N][C][=N][C][=C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][#C],Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1,5.02,OVBPIULPVIDEAO-UHFFFAOYSA-L,135761165.0,This molecule is the dicarboxylic acid dianion formed from folic acid by loss of a proton from each of the two carboxy groups in the glutamic acid moiety. It has a role as a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and a member of folates. It is a conjugate base of a folic acid.,,Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1,
+[C][C][Branch1][C][C][C][Branch2][O][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][=Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][O][NH2+1][Ring1][=Branch1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC(O)[NH2+]1)C(C)O)C(C)O)C(=O)[O-],5.02,FETZBHDVJRVXBX-UHFFFAOYSA-P,,,,CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC(O)[NH2+]1)C(C)O)C(C)O)C(=O)[O-],
+[NH3+1][C][Branch1][=N][C][N][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],5.02,ASNFTDCKZKHJSW-UHFFFAOYSA-N,6971145.0,This molecule is a natural product found in Apis cerana with data available.,,[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],
+[N][C][=C][C][=C][Branch2][Branch1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][Branch2],Nc1ccc(S(=O)(=O)N(CC[NH2+]CCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1,5.02,LGNWJMPLPCSVBL-UHFFFAOYSA-O,,,,Nc1ccc(S(=O)(=O)N(CC[NH2+]CCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1,
+[O][=C][Branch1][N][N][C][C][C][C][=C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][N][=N][S][C][Ring1][Branch1][=C][Ring1][=Branch2],O=C(NCCC1C=CCCC1)Nc1ccc2nnsc2c1,5.02,UYWXFRWXMWVYNV-UHFFFAOYSA-N,,,,O=C(NCCC1C=CCCC1)Nc1ccc2nnsc2c1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCC(=O)[O-],5.02,TUNFSRHWOTWDNC-UHFFFAOYSA-M,4075158.0,"This molecule is a long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 14:0, a 2-saturated fatty acid anion, an omega-methyl fatty acid anion and a 2,3-saturated fatty acid(1-). It is a conjugate base of a tetradecanoic acid.",,CCCCCCCCCCCCCC(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][#C][N][C][=Branch1][C][=O][C][Branch2][#Branch1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][N+1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C(CCCC[N+](C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)[O-],5.02,BTUMXTVKJDFNRY-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(NC(=O)C(CCCC[N+](C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)C(F)(F)C(=O)NCCc1ccccc1,5.02,BPMZCRLIQGUKDU-UHFFFAOYSA-N,23586192.0,"cid is 23586192,compound_name is (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(3S,4S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carboxamide,cid_paras is 23586192,Molecular_Weight is 510.6,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 11,Exact_Mass is 510.26537659,Monoisotopic_Mass is 510.26537659,Topological_Polar_Surface_Area is 128,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 788.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)C(F)(F)C(=O)NCCc1ccccc1,
+[C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],CCC(CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1,5.02,INPZIMSQNZGLHQ-UHFFFAOYSA-N,,,,CCC(CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1,
+[C][C][Branch2][=Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][O-1],CC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CO)C(=O)[O-],5.02,GUAOBVYFTKHHMQ-UHFFFAOYSA-Q,,,,CC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CO)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(=O)C(=O)[O-],5.02,KPGXRSRHYNQIFN-UHFFFAOYSA-L,164533.0,"This molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a geroprotector. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).",,O=C([O-])CCC(=O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],O=C([O-])c1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1,5.02,UDYNXPSETJWNEU-UHFFFAOYSA-M,6994689.0,"cid is 6994689,compound_name is 4-[(Z)-(fluoren-9-ylidenehydrazinylidene)methyl]benzoate,cid_paras is 6994689,Molecular_Weight is 325.3,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 325.097702662,Monoisotopic_Mass is 325.097702662,Topological_Polar_Surface_Area is 64.8,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is -1,Complexity is 519,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],O=C([O-])c1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1,5.02,UDYNXPSETJWNEU-UHFFFAOYSA-M,6994689.0,"cid is 6994689,compound_name is 4-[(Z)-(fluoren-9-ylidenehydrazinylidene)methyl]benzoate,cid_paras is 6994689,Molecular_Weight is 325.3,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 325.097702662,Monoisotopic_Mass is 325.097702662,Topological_Polar_Surface_Area is 64.8,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is -1,Complexity is 519,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc(C=NN=C2c3ccccc3-c3ccccc32)cc1,
+[C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(C)C,5.02,BSMNRBWKVZRMBK-UHFFFAOYSA-N,,,,CC(=O)NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(C)C,
+[C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][=C][C][Branch2][Ring1][Ring1][O][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][=Branch2][C][C][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][Ring2][Ring1][O],COc1cccc2c(O)c3c(O)c4c(c(O)c3c(O)c12)C(OC1CC([NH3+])C(O)C(C)O1)CC(O)(C(=O)CO)C4,5.03,HNPNGLGEXIWMNH-UHFFFAOYSA-O,,,,COc1cccc2c(O)c3c(O)c4c(c(O)c3c(O)c12)C(OC1CC([NH3+])C(O)C(C)O1)CC(O)(C(=O)CO)C4,
+[C][C][Branch1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C[NH3+])C(C)O)C(=O)[O-],5.03,GUXZBRRGWOHUIH-UHFFFAOYSA-M,,,,CC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C[NH3+])C(C)O)C(=O)[O-],
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(O)C([NH3+])C(=O)[O-],5.03,AYFVYJQAPQTCCC-UHFFFAOYSA-N,15341575.0,This molecule is a natural product found in Saccharomyces cerevisiae with data available.,CHEMBL30037,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)[O-],5.03,QNAYBMKLOCPYGJ-UHFFFAOYSA-N,57383916.0,"This molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3. It is a tautomer of an alanine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,CC([NH3+])C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CO)C(=O)NC(C(=O)NC(C=O)CO)C(C)O,5.03,AKKWBNNCCVKZTP-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(CO)C(=O)NC(C(=O)NC(C=O)CO)C(C)O,
+[NH3+1][C][Branch1][=N][C][C][O][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch1][Br][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1o[nH]c(=O)c1Br)C(=O)[O-],5.04,JRTOQOAGTSUNHA-UHFFFAOYSA-N,,,CHEMBL73698,,39721.0
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][P][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][O][C][Ring2][Ring1][Ring1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(OC2OC(C)C(O)CC2O)C1OC1OC(CO)C(O)C(O)C1O,5.04,DDMFBTJRULCRPB-UHFFFAOYSA-N,,,,COC1OC(CO)C(O)C(OC2OC(C)C(O)CC2O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(=O)NCCCCC(NC(=O)C(C)NC(=O)C([NH3+])Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)O)C(C)C,5.04,GFTOSJQNVSJVAI-UHFFFAOYSA-P,,,,CC(=O)NCCCCC(NC(=O)C(C)NC(=O)C([NH3+])Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)O)C(C)C,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,5.04,RRCIWUTWRVLCFK-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,
+[N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring1][#C],Nc1ncccc1NCc1cccc(-c2ccc3cc[nH]c3c2)c1,5.04,LPQUIIHPUGDHJK-UHFFFAOYSA-N,11507920.0,"cid is 11507920,compound_name is N~3~-[3-(1h-Indol-6-Yl)benzyl]pyridine-2,3-Diamine,cid_paras is 11507920,Molecular_Weight is 314.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 314.153146591,Monoisotopic_Mass is 314.153146591,Topological_Polar_Surface_Area is 66.7,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 401,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL220896,,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-],5.04,PEJYUGKUEJMLPB-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-],
+[NH3+1][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][O][Ring1][#C],[NH3+]CC1CN(c2ncnc3[nH]cnc23)CCO1,5.04,VNGSDLIBIYNHKQ-UHFFFAOYSA-O,,,,[NH3+]CC1CN(c2ncnc3[nH]cnc23)CCO1,
+[C][C][Branch1][C][C][C][C][Branch1][C][Cl][C][=Branch1][C][=O][O-1],CC(C)CC(Cl)C(=O)[O-],5.04,CBQBIPRPIHIKPW-UHFFFAOYSA-M,,,,CC(C)CC(Cl)C(=O)[O-],
+[C][N+1][=Branch1][Ring1][=N][O][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2],C[N+](=NO)C1=CC(=O)C(=O)C=C1,5.04,WLOITBNCEBAMQS-UHFFFAOYSA-O,,,,C[N+](=NO)C1=CC(=O)C(=O)C=C1,
+[C][C][C][NH1+1][Branch1][Ring2][C][C][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][O][C][O],CCC[NH+](CCC)Cc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(CO)CO,5.04,IYODICUSAICAQL-UHFFFAOYSA-N,,,,CCC[NH+](CCC)Cc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(CO)CO,
+[O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S],Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,5.04,LUKBXSAWLPMMSZ-UHFFFAOYSA-N,5056.0,"This molecule is a natural product found in Vitis rotundifolia, Vitis amurensis, and other organisms with data available.",CHEMBL2019155,,350248.0
+[C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch1][C][=C][O][C][Ring1][=Branch1],CC1C(=O)OC2=C1C=COC2,5.04,NMVMVRGTEXSONC-UHFFFAOYSA-N,,,,CC1C(=O)OC2=C1C=COC2,
+[O][C][C][O][C][Branch2][Ring1][O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Ring1][N][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch2][O],OCC1OC(Oc2ccc3c(c2)Oc2cc(O)ccc2N3)C(O)C(O)C1O,5.04,XWAPKNFZZAAUHO-UHFFFAOYSA-N,,,,OCC1OC(Oc2ccc3c(c2)Oc2cc(O)ccc2N3)C(O)C(O)C1O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,5.05,OIRDTQYFTABQOQ-UHFFFAOYSA-N,191.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Strychnos staudtii, Fritillaria thunbergii, and other organisms with data available.",CHEMBL11909,,
+[O][C][C][O][C][Branch1][=C][N][C][=N][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][O][C][Ring1][#C][O],OCC1OC(n2cnc3cncnc32)C(O)C1O,5.05,MRWXACSTFXYYMV-UHFFFAOYSA-N,248425.0,"CID is 248425,compound_name is Ribosylpurine,cid_paras is 248425,Molecular_Weight is 252.23,XLogP3 is -0.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 252.08585488,Monoisotopic_Mass is 252.08585488,Topological_Polar_Surface_Area is 114,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 308.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 182-183°C,Solubility is 100mg/mL",,OCC1OC(n2cnc3cncnc32)C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][NH1][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2nc(-c3ccccc3O)[nH]c2c1,5.05,URJKRCBBKTXOHS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2nc(-c3ccccc3O)[nH]c2c1,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][N][N][C][Branch1][C][C][=O],COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(=O)[O-])c(O)c1)NC(C)=O,5.05,QEANZBIJPCAREV-UHFFFAOYSA-M,,,,COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(=O)[O-])c(O)c1)NC(C)=O,
+[C][NH1+1][Branch1][C][C][C][C][C][N][C][=C][Branch2][Ring1][O][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],C[NH+](C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,5.05,QMGUOJYZJKLOLH-UHFFFAOYSA-O,,,,C[NH+](C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,
+[C][C][C][=C][C][Branch2][Ring1][O][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Ring2][Ring1][#Branch1][O],CCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O,5.05,OWPMENVYXDJDOW-UHFFFAOYSA-N,984170.0,"This molecule is a member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a benzodioxine, a member of pyrazoles and a member of resorcinols.",CHEMBL399530,,
+[N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][=N][C][C][=N][C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][#Branch2][O][=C][Ring2][Ring1][Branch2],NC(=[NH2+])Nc1ccc(O)c(C=NCC=NCc2cc(NC(N)=[NH2+])ccc2O)c1,5.05,CBUXNSBUIPDULB-UHFFFAOYSA-P,,,,NC(=[NH2+])Nc1ccc(O)c(C=NCC=NCc2cc(NC(N)=[NH2+])ccc2O)c1,
+[C][C][Branch2][Ring1][#Branch1][N][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][=Branch1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(N=C1C(=O)C(=O)C1=Nc1ccncc1)c1ccccc1,5.05,CMTWZLINZBJOME-UHFFFAOYSA-N,,,,CC(N=C1C(=O)C(=O)C1=Nc1ccncc1)c1ccccc1,
+[C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][O],CN(C(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NO,5.05,SEPJJYNYJOZSET-UHFFFAOYSA-N,,,,CN(C(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NO,
+[C][C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],CCC(CC(=O)NC1C2CC3CC(C2)CC1C3)n1c(N)nc2cc(Cl)ccc21,5.05,KMAKOMVKNWTGPE-UHFFFAOYSA-N,,,,CCC(CC(=O)NC1C2CC3CC(C2)CC1C3)n1c(N)nc2cc(Cl)ccc21,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1],NS(=O)(=O)c1ncc[nH]1,5.05,PMTLRCDQMKXMRZ-UHFFFAOYSA-N,,,CHEMBL4574085,,
+[C][C][C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-],5.05,NSVRMTAVPRPAFH-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][C][Ring1][S],Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,5.05,PFTAWBLQPZVEMU-UHFFFAOYSA-N,1203.0,This molecule is members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives.,CHEMBL206452,,126388.0
+[NH3+1][C][C][C][C][=Branch1][C][=O][O-1],[NH3+]CCCC(=O)[O-],5.05,BTCSSZJGUNDROE-UHFFFAOYSA-N,6992099.0,"CID is 6992099,compound_name is 4-Aminobutanoate,cid_paras is 6992099,Molecular_Weight is 103.12,XLogP3 is -2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 103.06332853,Monoisotopic_Mass is 103.06332853,Topological_Polar_Surface_Area is 67.8,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 57.2,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 203°C,Solubility is 1300.0mg/mL",CHEMBL96,,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)[O-],5.05,NSFZMSSAEYPVOW-UHFFFAOYSA-Q,,,,CC(C)CC([NH3+])C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N][=O],O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,5.05,FCDLCPWAQCPTKC-UHFFFAOYSA-M,,,,O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(=O)C(=O)[O-],5.05,KPGXRSRHYNQIFN-UHFFFAOYSA-L,164533.0,"This molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a geroprotector. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).",,O=C([O-])CCC(=O)C(=O)[O-],
+[C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring2][=C][O][C][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][Ring2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],COC1OC(C(=O)[O-])C(OC2OC(COS(=O)(=O)[O-])C(O)C(OS(=O)(=O)[O-])C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],5.05,RMQKLKCIZDHGTC-UHFFFAOYSA-I,,,,COC1OC(C(=O)[O-])C(OC2OC(COS(=O)(=O)[O-])C(O)C(OS(=O)(=O)[O-])C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],
+[O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2s1,5.05,MZAVPBQCWWIYEQ-UHFFFAOYSA-N,,,,O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2s1,
+[C][NH2+1][C][C][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],C[NH2+]CCCCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O,5.06,VELDIEUMPKUJHJ-UHFFFAOYSA-R,,,,C[NH2+]CCCCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O,
+[C][C][Branch2][Ring1][#Branch2][C][C][Branch1][P][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(CC(CC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-],5.06,UEYGDIASMOPQFG-UHFFFAOYSA-J,,,,CC(CC(CC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C],CCC(C)C([NH3+])C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NC(C=O)CCCNC(N)=[NH2+])C(C)C,5.06,CDGGNFMCXDYWCA-UHFFFAOYSA-Q,,,,CCC(C)C([NH3+])C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NC(C=O)CCCNC(N)=[NH2+])C(C)C,
+[C][O][C][=C][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][#Branch1][=C][C][Ring2][Ring2][Ring1][=O][C][Ring2][Ring2][Ring2][=O],COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,5.06,QTQAWLPCGQOSGP-UHFFFAOYSA-N,3460.0,This molecule is a benzoquinone antineoplastic antibiotic isolated from the bacterium Streptomyces hygroscopicus.  This molecule binds to and inhibits the cytosolic chaperone functions of heat shock protein 90 (HSP90).  HSP90 maintains the stability and functional shape of many oncogenic signaling proteins; the inhibition of HSP90 promotes the proteasomal degradation of oncogenic signaling proteins that may be over-expressed or overactive in tumor cells. (NCI04),,COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CC(=O)NC(CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1,5.06,NEBILTDHZWSWJN-UHFFFAOYSA-N,,,,CC(=O)NC(CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1,
+[C][O][C][=C][C][=C][Branch2][=Branch2][P][C][=N][O][C][C][C][Branch2][=Branch1][P][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=O][C][Branch1][C][C][O][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Branch1][C][C][=O][C][Ring2][=Branch1][#Branch1][C][=C][Ring2][=Branch1][S][O][C],COc1ccc(C=NOC2CC(C(=O)NC(C(=O)NC(C)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(N)=O)C(C)O)N(C(=O)C(CCC(=O)[O-])NC(=O)C3CCCN3C(C)=O)C2)cc1OC,5.06,MJZZLWSKBXDTGS-UHFFFAOYSA-K,,,,COc1ccc(C=NOC2CC(C(=O)NC(C(=O)NC(C)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(N)=O)C(C)O)N(C(=O)C(CCC(=O)[O-])NC(=O)C3CCCN3C(C)=O)C2)cc1OC,
+[N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=N][C][Ring1][#C][=N][Ring2][Ring1][O],Nc1nc(OCC2CCCCC2)c2[nH]c(-c3cccc(S(N)(=O)=O)c3)nc2n1,5.06,XNHSEOXNPOIZSH-UHFFFAOYSA-N,,,CHEMBL3110226,,401321.0
+[C][C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][Branch2][C][=N][N][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=C][C][C][=C][Ring2][Ring1][Branch2],CCc1ccc(-c2ccc3c(c2)-c2c(cnn2CC)S(=O)(=O)N3C)cc1,5.06,LWMFYSSKMYKGNI-UHFFFAOYSA-N,,,CHEMBL2333436,,379374.0
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],CC(C)CC(=O)C(=O)[O-],5.06,BKAJNAXTPSGJCU-UHFFFAOYSA-M,3527278.0,This molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a branched-chain keto acid anion. It is functionally related to a valerate. It is a conjugate base of a 4-methyl-2-oxopentanoic acid.,,CC(C)CC(=O)C(=O)[O-],
+[C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(C)NC(=O)C([NH3+])CO)C(=O)[O-],5.06,WWBCSFXGBLPSHG-UHFFFAOYSA-N,,,,CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(C)NC(=O)C([NH3+])CO)C(=O)[O-],
+[C][=C][C][=C][NH1][C][Branch1][=C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][C][Ring1][=C][=C][Ring2][Ring1][C],c1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1,5.07,JTKFRFMSUBOCIQ-UHFFFAOYSA-N,,,CHEMBL383990,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][#C][C][S][C][=Branch1][Ring2][=C][C][NH3+1][C][C][C][C][C][NH3+1][C][Branch1][C][O][C][Ring2][Ring1][C][O],Nc1ncnc2c1ncn2C1OC(CSC(=CC[NH3+])CCCCC[NH3+])C(O)C1O,5.07,SUUGLGYBZXSJAA-UHFFFAOYSA-P,,,,Nc1ncnc2c1ncn2C1OC(CSC(=CC[NH3+])CCCCC[NH3+])C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(=O)NC(CO)C(O)C1O,5.07,DLGBPZFGIMUEIM-UHFFFAOYSA-N,15386579.0,"cid is 15386579,compound_name is N-Acetyl Gluconolactam,cid_paras is 15386579,Molecular_Weight is 218.21,XLogP3 is -2.6,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 218.09027155,Monoisotopic_Mass is 218.09027155,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 270,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(=O)NC(CO)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)C(=O)[O-],5.07,BJEPYKJPYRNKOW-UHFFFAOYSA-L,160434.0,This molecule is a C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and a malate. It is functionally related to a succinate(2-). It is a conjugate base of a malic acid.,,O=C([O-])CC(O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][NH2+1][C][Ring1][=Branch1],O=C([O-])c1cc(Br)ccc1NC1CCC[NH2+]C1,5.07,DFYNENBDVWMLFE-UHFFFAOYSA-N,,,,O=C([O-])c1cc(Br)ccc1NC1CCC[NH2+]C1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],O=C([O-])c1cc2cc(Br)ccc2o1,5.07,QKUWZCOVKRUXKX-UHFFFAOYSA-M,,,,O=C([O-])c1cc2cc(Br)ccc2o1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,5.07,OWXORKPNCHJYOF-UHFFFAOYSA-N,,,CHEMBL319467,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C([O-])C=Cc1ccc(O)cc1,5.07,NGSWKAQJJWESNS-UHFFFAOYSA-M,,,,O=C([O-])C=Cc1ccc(O)cc1,
+[N][C][=C][C][=C][C][=Branch1][C][=O][NH1][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N],Nc1ccc2c(=O)[nH][nH]c(=O)c2c1,5.08,HUDPLKWXRLNSPC-UHFFFAOYSA-N,,,CHEMBL14882,,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][C][S][C][Ring1][#Branch2],O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCSC2,5.08,ZPDVRWNOCOREGF-UHFFFAOYSA-L,,,,O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCSC2,
+[C][S][C][C][O][C][Branch1][P][N][C][=C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],CSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O,5.08,WBPLMFVTQMIPLW-UHFFFAOYSA-N,,,,CSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2],O=C([O-])CCCCC1SCC2NC(=O)NC21,5.08,YBJHBAHKTGYVGT-UHFFFAOYSA-M,,,,O=C([O-])CCCCC1SCC2NC(=O)NC21,
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][N][=C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][=C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][=C][C][=C][N][Ring1][Branch1][N][=Ring2][Ring1][C],O=C(c1ccc(F)nc1)N1CCCC1c1nc(Nc2cc(C3C=C3)[nH]n2)c2cccn2n1,5.08,CSWIFYQVEBZGKL-UHFFFAOYSA-N,,,,O=C(c1ccc(F)nc1)N1CCCC1c1nc(Nc2cc(C3C=C3)[nH]n2)c2cccn2n1,
+[C][C][C][C][=Branch2][Ring1][=Branch2][=N][O][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][C][Ring1][O][=O],CCCC(=NOCc1ccc(-c2ccc(F)cc2)cc1)C1C(=O)CC(C)(C)C(C#N)C1=O,5.08,QRVDHQOKZPXAJH-UHFFFAOYSA-N,,,,CCCC(=NOCc1ccc(-c2ccc(F)cc2)cc1)C1C(=O)CC(C)(C)C(C#N)C1=O,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][Branch1][C][N][=O],CC(C)CC([NH3+])C(=O)NC(CO)CCC(N)=O,5.08,WWFZGZBXCQIMRI-UHFFFAOYSA-O,,,,CC(C)CC([NH3+])C(=O)NC(CO)CCC(N)=O,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OC1COC(O)C(O)C1O,5.08,SRBFZHDQGSBBOR-UHFFFAOYSA-N,229.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL14343,,
+[C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][C][=N][C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N],CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,5.08,ZYQXEVJIFYIBHZ-UHFFFAOYSA-N,11620908.0,"This molecule is an orally bioavailable, small molecule and dual kinase inhibitor of human epidermal growth factor receptors 1 (EGFR/ErbB1) and 2 (HER2/ErbB2), with potential antineoplastic activity. EGFR/HER2 kinase inhibitor TAK-285 binds to and inhibits EGFR and HER2, which may result in the inhibition of tumor growth and angiogenesis, and tumor regression in EGFR/HER2-expressing tumors. This agent may be active against EGFR/HER2-expressing tumor cells that are resistant to trastuzumab. EGFR and HER2, receptor tyrosine kinases overexpressed in a variety of tumor cell types, play major roles in tumor cell proliferation and tumor vascularization. In addition, TAK-285 appears to pass the blood brain barrier (BBB) and does not appear to be a substrate for efflux pumps.",CHEMBL1614725,,315467.0
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][Ring1][O],CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1,5.08,CKUAMXWZIHXZJC-UHFFFAOYSA-M,,,,CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1,
+[O][=C][Branch1][C][O-1][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C([O-])c1ccnc(C(=O)[O-])c1,5.08,MJIVRKPEXXHNJT-UHFFFAOYSA-L,6950550.0,This molecule is a pyridinedicarboxylate. It is a conjugate base of a lutidinate(1-).,,O=C([O-])c1ccnc(C(=O)[O-])c1,
+[O][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C(COc1ccc(-c2ccccc2)cc1)NC1OC(CO)C(O)C(O)C1O,5.08,NSADEBQKFSASLM-UHFFFAOYSA-N,,,,O=C(COc1ccc(-c2ccccc2)cc1)NC1OC(CO)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O][C][Branch1][C][C][O],CC(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NC(CS)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(N)=O)C(C)O,5.08,SEXVQMPFQIIXET-UHFFFAOYSA-M,,,,CC(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(C(=O)NC(CS)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(N)=O)C(C)O,
+[C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][C][NH3+1][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N],CC12CC3CC(C)(C1)CC([NH3+])(C3)C2,5.08,BUGYDGFZZOZRHP-UHFFFAOYSA-O,3833001.0,This molecule is an organic cation that is the conjugate acid of memantine obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a memantine.,,CC12CC3CC(C)(C1)CC([NH3+])(C3)C2,
+[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][Ring1][=Branch2],COC(=O)C(Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CC1CCCN(C(N)=[NH2+])C1,5.09,MRNGXYMKYHNMLV-UHFFFAOYSA-O,,,,COC(=O)C(Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CC1CCCN(C(N)=[NH2+])C1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,5.09,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring1][=C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][C][C][C][Branch1][#Branch1][N][SH1+1][=Branch1][C][=O][O-1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][=Branch2],NC(=[NH2+])N1CCCC(CC(CO)NC(=O)CN2CCCC(N[SH+](=O)[O-])C2=O)C1,5.09,NHGMBMRYWAILJV-UHFFFAOYSA-O,,,,NC(=[NH2+])N1CCCC(CC(CO)NC(=O)CN2CCCC(N[SH+](=O)[O-])C2=O)C1,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][N],CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,5.09,APIXJSLKIYYUKG-UHFFFAOYSA-N,3758.0,This molecule is a 3-isobutyl-1-methylxanthine. It is functionally related to a 9H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-7H-xanthine.,CHEMBL275084,,
+[O][=C][Branch1][C][O-1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][=N][C][=C][S][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])CCC(NC(=O)c1cccc(NCc2ccc(C=C3SC(=S)NC3=O)cc2)c1)C(=O)[O-],5.09,ZDOPULPHJIBVJX-UHFFFAOYSA-L,,,,O=C([O-])CCC(NC(=O)c1cccc(NCc2ccc(C=C3SC(=S)NC3=O)cc2)c1)C(=O)[O-],
+[C][O][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring2][Ring1][S][O][C][Branch1][C][N][=O][C][Ring2][Ring1][N][=O],COC1CCCC(C)C(=O)NC2=CC(=O)C(OC)C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O,5.09,HNRWKFBNWMBCDJ-UHFFFAOYSA-N,,,,COC1CCCC(C)C(=O)NC2=CC(=O)C(OC)C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C1c2ccccc2-c2c1cccc2-c1nc2ccncc2[nH]1,5.09,MAPDUHHTXROZLC-UHFFFAOYSA-N,,,CHEMBL1917725,,
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,5.09,MQPXOVRKKPPKFZ-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[C][S][C][C][C][Branch2][#Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C[NH3+])C(C)O)C(C)C)C(=O)NC(CC(C)C)C(=O)[O-],5.09,ZLGNCCWHORFLBD-UHFFFAOYSA-N,,,,CSCCC(NC(=O)C(C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C[NH3+])C(C)O)C(C)C)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][NH1+1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][C][=N][C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N],C[NH+](C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,5.09,NYVVVTXEFVDYBD-UHFFFAOYSA-O,,,,C[NH+](C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,
+[C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][#Branch2][O],C=CC(C)=CC1(C)SC(=O)C(C(C)=O)=C1O,5.09,UBMUOEDBRIIXFH-UHFFFAOYSA-N,,,,C=CC(C)=CC1(C)SC(=O)C(C(C)=O)=C1O,
+[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Ring1][Branch2][=O],Nc1ccc2c(c1)S(=O)(=O)NC2=O,5.09,SSRKZHLPNHLAKM-UHFFFAOYSA-N,,,CHEMBL2016952,,349198.0
+[C][C][C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][C],CCCCCCOc1cccc(Cn2ccc(O)c(C(=O)[O-])c2=O)c1,5.09,IEFKPWNGVIDYEA-UHFFFAOYSA-M,,,,CCCCCCOc1cccc(Cn2ccc(O)c(C(=O)[O-])c2=O)c1,
+[C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1],CC(=O)N(Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1)Cc1ccc(-c2cc(C(=O)[O-])nn2-c2ccc(Cl)c(Cl)c2)cc1,5.09,BZWATIDSWCBFFH-UHFFFAOYSA-L,,,,CC(=O)N(Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1)Cc1ccc(-c2cc(C(=O)[O-])nn2-c2ccc(Cl)c(Cl)c2)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,5.09,AJWMXYPQOHMYTI-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,
+[N][C][=Branch1][C][=NH2+1][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][O][C][O],NC(=[NH2+])Nc1cc(C(=O)[O-])ccc1N1C(=O)CCC1(CO)CO,5.1,IRNYFKBSAARAHR-UHFFFAOYSA-N,,,CHEMBL308497,,42126.0
+[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Branch1][#C][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][O],OCC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO,5.1,LUAHEUHBAZYUOI-UHFFFAOYSA-N,,,,OCC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO,
+[O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O],Oc1cccc(-c2ccccc2)c1O,5.1,YKOQAAJBYBTSBS-UHFFFAOYSA-N,254.0,"This molecule is a member of the class of hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3. It is a member of catechols and a member of hydroxybiphenyls.",,Oc1cccc(-c2ccccc2)c1O,
+[O][=C][N][C][C][C][Branch1][P][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring1][S][O],O=C1NCCC(OC2OCC(O)C(O)C2O)C1O,5.1,BHZMHPRIYUPDCT-UHFFFAOYSA-N,,,,O=C1NCCC(OC2OCC(O)C(O)C2O)C1O,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][#Branch1],O=C([O-])C(=O)N(c1ccccc1C(=O)[O-])c1cccc2ccc(O)cc12,5.1,IGOULVZYQKJJKC-UHFFFAOYSA-L,,,,O=C([O-])C(=O)N(c1ccccc1C(=O)[O-])c1cccc2ccc(O)cc12,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.1,AHKNEMYOPSKDJT-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.1,AHKNEMYOPSKDJT-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][C][O][C][=C][C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][=C][C][=C][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2],CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,5.1,SXKBTDJJEQQEGE-UHFFFAOYSA-N,,,CHEMBL1232829,,
+[O][C][C][NH2+1][C][C][Branch1][P][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring1][S][O],OC1C[NH2+]CC(OC2OCC(O)C(O)C2O)C1O,5.1,XGWCBUHCPVYINT-UHFFFAOYSA-O,,,,OC1C[NH2+]CC(OC2OCC(O)C(O)C2O)C1O,
+[O][C][C][NH2+1][C][C][Branch1][P][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring1][S][O],OC1C[NH2+]CC(OC2OCC(O)C(O)C2O)C1O,5.1,XGWCBUHCPVYINT-UHFFFAOYSA-O,,,,OC1C[NH2+]CC(OC2OCC(O)C(O)C2O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,5.1,YQLHMAWNXCVLDD-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][Branch1][C][C][C][NH3+1][C][C][Ring1][#Branch2],NC(=[NH2+])NCCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CC[NH+](CCC[NH3+])CC1,5.1,KGJKWHCPJPBEJP-UHFFFAOYSA-Q,,,,NC(=[NH2+])NCCCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CC[NH+](CCC[NH3+])CC1,
+[C][S][C][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CSCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CS)C(=O)N1CCCC1C(=O)[O-])C(C)C,5.1,VMYCYLKJLALHKM-UHFFFAOYSA-M,,,,CSCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CS)C(=O)N1CCCC1C(=O)[O-])C(C)C,
+[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch2],Cc1ccc(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)[O-])C(C)C)cc1,5.1,LRHXIDOGMBZJFN-UHFFFAOYSA-M,,,,Cc1ccc(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)[O-])C(C)C)cc1,
+[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring2],CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1,5.1,MZCDQILVXXIMEV-UHFFFAOYSA-N,,,CHEMBL329363,,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O],NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)O,5.1,KQQROPBEOWXDBW-UHFFFAOYSA-Q,,,,NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)O,
+[C][C][Branch1][C][C][C][C][Branch2][O][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Branch2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C([NH3+])C(C)C)C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)[O-],5.1,DGRCZSYTRYYMHJ-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C([NH3+])C(C)C)C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(C=O)C(C)O)C(C)O)C(C)O,5.1,MJEYWGNLDSPQGF-UHFFFAOYSA-S,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(C=O)C(C)O)C(C)O)C(C)O,
+[C][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch1][Ring2][C][Ring1][Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][O][C][=C][Ring2][Ring1][Branch1],Cc1ccc(C2=NOC3(C2)OC(CO)C(O)C(O)C3O)cc1,5.1,GTYOYEGMJMKJRE-UHFFFAOYSA-N,,,,Cc1ccc(C2=NOC3(C2)OC(CO)C(O)C(O)C3O)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)O,5.1,INOSPOVUWXQZGS-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][=Branch1][=O],O=C([O-])c1ccc2c(c1)C(=O)N(C(Cc1cccc3ccccc13)C(=O)[O-])C2=O,5.1,CZNPWASYMRBJCX-UHFFFAOYSA-L,,,,O=C([O-])c1ccc2c(c1)C(=O)N(C(Cc1cccc3ccccc13)C(=O)[O-])C2=O,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][Ring2][Ring1][=Branch1][=O],CC(C)C1NC(=O)CCCCOc2ccc(cc2)CC(C(=O)[O-])NC1=O,5.1,RRAAROKJUVKWAF-UHFFFAOYSA-M,,,,CC(C)C1NC(=O)CCCCOc2ccc(cc2)CC(C(=O)[O-])NC1=O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],NC(=[NH2+])c1ccc(N)cc1,5.1,WPANETAWYGDRLL-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(N)cc1,
+[N][=C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][=O],N=C1NC(=[NH2+])NC(=O)C1N=O,5.1,VBJSQMDIXGKRQX-UHFFFAOYSA-O,,,,N=C1NC(=[NH2+])NC(=O)C1N=O,
+[C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][N][=C][Ring1][=N][S][Ring1][S],CCc1nn2c(=O)cc(N3CC[NH2+]CC3)nc2s1,5.1,WUYNDJNASMITGA-UHFFFAOYSA-O,4608291.0,"cid is 4608291,compound_name is 2-Ethyl-7-piperazin-4-ium-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one,cid_paras is 4608291,Molecular_Weight is 266.35,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 266.10755632,Monoisotopic_Mass is 266.10755632,Topological_Polar_Surface_Area is 90.2,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 1,Complexity is 464,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCc1nn2c(=O)cc(N3CC[NH2+]CC3)nc2s1,
+[C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1],COC(=O)C=CC(=O)NC(Cc1ccc(O)c(Cl)c1)C(=O)[O-],5.1,KCOKHEIACSQLBQ-UHFFFAOYSA-M,,,,COC(=O)C=CC(=O)NC(Cc1ccc(O)c(Cl)c1)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CS)C(=O)NCC(=O)NC(CS)C(N)=O,5.1,XHIRBGJNAWCZIC-UHFFFAOYSA-P,,,,NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CS)C(=O)NCC(=O)NC(CS)C(N)=O,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C][F],O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1F,5.1,YHWGRVDTEORPPJ-UHFFFAOYSA-N,,,CHEMBL1977258,,
+[C][S][C][C][C][Branch2][Branch2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],5.1,USMHLYMJOPTZDH-UHFFFAOYSA-M,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,5.1,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[N][C][=N][N][=C][Branch1][Ring2][C][C][=S][S][Ring1][Branch2],Nc1nnc(CC=S)s1,5.1,PAKGUENZINEAFZ-UHFFFAOYSA-N,,,,Nc1nnc(CC=S)s1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O,5.1,GJOCQGMGJKQLBQ-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O,
+[C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][C][=Branch1][C][=NH2+1][N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],COc1ccc(C2(c3cccc(-c4cncnc4)c3)CCC(=[NH2+])N2)cc1,5.1,MLDNPVIFXVSEGX-UHFFFAOYSA-O,,,,COc1ccc(C2(c3cccc(-c4cncnc4)c3)CCC(=[NH2+])N2)cc1,
+[C][C][C][O][C][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O],CCCOCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(C)=O)C(C)C)C(C)O)C(C)C)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)O,5.1,GKMMLWPZOCTQSB-UHFFFAOYSA-N,,,,CCCOCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(C)=O)C(C)C)C(C)O)C(C)C)C(=O)NC(C(=O)NC(C)C(N)=O)C(C)O,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][N][N][C][=Branch1][C][=O][C][Branch2][Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(CS)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-],5.1,ZCWWUFSTMZVQQY-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(CS)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][S][N][C][=Branch1][C][=O][C][Branch2][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(C)O)C(=O)NC(C)C(=O)[O-],5.1,VRYMFTZGXSTRPW-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(C)O)C(=O)NC(C)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)CNC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-],5.1,QHUQKNNONHGWGO-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)CNC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-],
+[C][C][C][N][C][=C][Branch2][Ring2][#C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring2][C],CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N2CCC(C)CC2C(=O)[O-])C1,5.1,KXNPVXPOPUZYGB-UHFFFAOYSA-N,2232.0,This molecule is a dipeptide.,,CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N2CCC(C)CC2C(=O)[O-])C1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)C,5.1,FUNTTYJQQVPNDW-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)C,5.1,FUNTTYJQQVPNDW-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)C,
+[C][C][C][S][C][C][=C][C][Branch1][C][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][Ring1][=N][=Ring1][Branch2],CCCSCc1cc(N)cc2c(=O)[nH]c(N)nc12,5.11,RSKNEWMEOVQZII-UHFFFAOYSA-N,,,,CCCSCc1cc(N)cc2c(=O)[nH]c(N)nc12,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][C][C][C][C][NH1+1][Ring1][Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)CC3C3CCC[NH+]32)cc1,5.11,SKCDSYMZIRETKE-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)CC3C3CCC[NH+]32)cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,5.11,SKXLFLMRNPNEGK-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][S],CC(C)C1CCC(=O)NCCCCC(NC(=O)C(NC(=O)NC(C(=O)[O-])C(C)C)C(C)C)C(=O)N1,5.11,DQOYNLKJQQVQIK-UHFFFAOYSA-M,,,,CC(C)C1CCC(=O)NCCCCC(NC(=O)C(NC(=O)NC(C(=O)[O-])C(C)C)C(C)C)C(=O)N1,
+[N][C][N][Branch1][O][C][C][N+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][P][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Nc1n(CC[N+]2CCCCC2)c2ccccc2[n+]1CC(O)COc1ccc(Cl)cc1Cl,5.11,OHHWDEHHBFHDSE-UHFFFAOYSA-O,,,,Nc1n(CC[N+]2CCCCC2)c2ccccc2[n+]1CC(O)COc1ccc(Cl)cc1Cl,
+[O][=C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][O],O=C1NC(C(=O)[O-])C(O)C(O)C1O,5.11,YEWOHTVJCCDCCS-UHFFFAOYSA-M,,,,O=C1NC(C(=O)[O-])C(O)C(O)C1O,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring1][Branch1][Ring1][P],C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(OC(C)=O)C12,5.11,DCNRYQODUSSOKC-UHFFFAOYSA-N,98952.0,"This molecule is a natural product found in Balduina uniflora, Helenium radiatum, and Arnica montana with data available.",,C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(OC(C)=O)C12,
+[O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],Oc1cccc(O)c1,5.11,GHMLBKRAJCXXBS-UHFFFAOYSA-N,5054.0,"This molecule is a very white crystalline solid that becomes pink on exposure to light if not completely pure. Burns although ignition is difficult. Density approximately 1.28 g / cm3. Irritating to skin and eyes. Toxic by skin absorption. Used to make plastics and pharmaceuticals., This molecule is a benzenediol that is benzene dihydroxylated at positions 1 and 3. It has a role as an erythropoietin inhibitor and a sensitiser. It is a benzenediol, a member of resorcinols and a phenolic donor., This molecule is a 1,3-isomer (or meta-isomer) of benzenediol with the formula C6H4(OH)2. It is used as an antiseptic and disinfectant in topical pharmaceutical products in the treatment of skin disorders and infections such as acne, seborrheic dermatitis, eczema, psoriasis, corns, calluses, and warts. It exerts a keratolytic activity. This molecule works by helping to remove hard, scaly, or roughened skin.  Although it is primarily indicated for use as a topical application, resorcinol also possesses a well-documented anti-thyroidal activity that is generally not relied upon for any kind of formal therapeutic indication., This molecule is a natural product found in Xanthium orientale, Anacardium occidentale, and other organisms with data available., This molecule is found in alcoholic beverages. This molecule is present in roasted barley, cane molasses, coffee, beer and wine. This molecule is a flavouring ingredientThis molecule belongs to the family of Resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydrocyl groups at positions 1 and 3.",CHEMBL24147,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][Branch1][=C][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring1][#C],O=C([O-])C=Cc1cccc(-c2cnc3[nH]ccc3c2)c1,5.11,DNQHKEFHTJHHHH-UHFFFAOYSA-M,,,,O=C([O-])C=Cc1cccc(-c2cnc3[nH]ccc3c2)c1,
+[C][C][Branch1][C][C][C][C][Branch2][O][Ring2][N][C][=Branch1][C][=O][C][C][S][S][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Ring2][Ring2][Ring1][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][Ring2][#Branch1][#Branch1][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C1CSSCC([NH3+])C(=O)NC2CSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC2=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,5.11,HZEOYUIXVDFBTI-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CSSCC([NH3+])C(=O)NC2CSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC2=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,
+[NH3+1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-],5.12,QIVBCDIJIAJPQS-UHFFFAOYSA-N,1148.0,"This molecule is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.",CHEMBL484901,,190578.0
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][Branch1][C][N][=O],C[N+](C)(C)CCOC(N)=O,5.12,VPJXQGSRWJZDOB-UHFFFAOYSA-O,2551.0,"This molecule is a muscarinic agonist discovered in 1932. Carbamoylcholine was initially used as a treatment for migraines, induction of diuresis, and other parasympathetic effects.  Carbamoylcholine was granted FDA approval on 28 September 1972.",CHEMBL965,,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CC(N)=O)C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-],5.12,LTKITBGOAGTWPR-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CC(N)=O)C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-],
+[C][C][O][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1onc(-c2ccc(O)cc2O)c1-c1ccccc1,5.12,KARJVPOSIFHKDG-UHFFFAOYSA-N,,,CHEMBL1917723,,339209.0
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][N][Ring2][Ring1][=Branch1][Ring1][#C],O=C1c2ccccc2C2=C(c3nc4cnccc4[nH]3)CCCN12,5.12,OBSCRMJWHBYWSE-UHFFFAOYSA-N,,,CHEMBL1917724,,
+[O][=C][NH1][C][=C][C][=N][O][N+1][Branch1][C][O][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][NH1][C][Ring1][=C][=O],O=c1[nH]c2cc3no[n+](O)c3cc2[nH]c1=O,5.12,VRLSGZJQVOEQFW-UHFFFAOYSA-O,,,,O=c1[nH]c2cc3no[n+](O)c3cc2[nH]c1=O,
+[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][O-1],O=C(CCc1ccccc1)NC(Cc1nc2ccccc2[nH]1)C(=O)[O-],5.12,AZXJPZVGZBWZMA-UHFFFAOYSA-M,,,,O=C(CCc1ccccc1)NC(Cc1nc2ccccc2[nH]1)C(=O)[O-],
+[C][=C][C][NH1+1][Branch2][Ring2][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][O][Ring1][=Branch2],C=CC[NH+](Cc1ccccc1C(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1)Cc1ccc2c(c1C(=O)[O-])OCO2,5.12,BHZUDEPAXPIUNZ-UHFFFAOYSA-N,,,CHEMBL3125908,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1],O=C([O-])c1ccc(O)c2ncccc12,5.12,JGRPKOGHYBAVMW-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(O)c2ncccc12,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O-1][=C][Ring1][=C],NC(=O)c1cccc(NC(=O)C=CC(=O)[O-])c1,5.12,GNFSYBNDPOBXLJ-UHFFFAOYSA-M,4997417.0,"cid is 4997417,compound_name is 4-(3-Carbamoylanilino)-4-oxobut-2-enoate,cid_paras is 4997417,Molecular_Weight is 233.20,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 233.05623177,Monoisotopic_Mass is 233.05623177,Topological_Polar_Surface_Area is 112,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is -1,Complexity is 346,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NC(=O)c1cccc(NC(=O)C=CC(=O)[O-])c1,
+[Cl][C][=C][C][=C][Branch2][Ring1][=C][N][Branch2][Ring1][C][C][C][C][NH2+1][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],Clc1ccc(N(CC2C[NH2+]CC2Cc2ccccc2)c2ccccc2)cc1,5.12,FCWGSUKXROLTNW-UHFFFAOYSA-O,,,,Clc1ccc(N(CC2C[NH2+]CC2Cc2ccccc2)c2ccccc2)cc1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(Cl)Cc1ccccc1,5.12,LIDRHDRWTSPELB-UHFFFAOYSA-M,,,,O=C([O-])C(Cl)Cc1ccccc1,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2],O=C([O-])c1cc(NCc2cccc([N+](=O)[O-])c2)cc(C(=O)[O-])c1,5.12,OJGIZUUIUXRITB-UHFFFAOYSA-L,,,,O=C([O-])c1cc(NCc2cccc([N+](=O)[O-])c2)cc(C(=O)[O-])c1,
+[NH2+1][=C][NH1][C][=Branch1][C][=S][NH1][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1],[NH2+]=c1[nH]c(=S)[nH]c2[nH]cnc12,5.12,LQJZZLRZEPKRRQ-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=S)[nH]c2[nH]cnc12,
+[C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],CN1C(=O)CC(c2ccccc2)Nc2ccccc21,5.12,FHOSJKIPIAZPJP-UHFFFAOYSA-N,2824992.0,"CID is 2824992,compound_name is 5-methyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one,cid_paras is 2824992,Molecular_Weight is 252.31,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 252.126263138,Monoisotopic_Mass is 252.126263138,Topological_Polar_Surface_Area is 32.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 325.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1620811,,315598.0
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],CCOC(=O)c1cc2ccc(O)cc2oc1=O,5.13,IETDBZQIWIJQJG-UHFFFAOYSA-N,,,CHEMBL155103,,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NCCCCC(NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(CCCC[NH3+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C,5.13,YXBAFHOFAWNNGF-UHFFFAOYSA-S,,,,CC(=O)NCCCCC(NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(CCCC[NH3+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C,
+[C][S][C][C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C],CSCCC(NC(=O)C(O)C(O)CNC(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(N)=O)C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,5.13,YKJYKICVRQKJAU-UHFFFAOYSA-N,,,,CSCCC(NC(=O)C(O)C(O)CNC(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(N)=O)C(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,
+[Cl][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],Clc1ccc(OCc2ccccc2)c2ncccc12,5.13,LPPVIXWNCVGAJV-UHFFFAOYSA-N,,,,Clc1ccc(OCc2ccccc2)c2ncccc12,
+[N][#N+2][=N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][S],N#[N+2]=NCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1,5.13,ZHIPMROFHHDUBW-UHFFFAOYSA-N,,,,N#[N+2]=NCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],5.13,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],CC(NC(=O)Nc1ccccc1)C1CC1,5.13,VBBOGUVAPQGDSX-UHFFFAOYSA-N,,,CHEMBL3233603,,416133.0
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(CCSC)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O,5.13,WJUFANPSCKXZPR-UHFFFAOYSA-R,,,,CCC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(CCSC)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O,
+[C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][Branch1][C][C][Branch1][C][C][C],COC(C(=O)NCC1CCCN(C(=O)C2CC2)C1)C(O)C(O)C(O)C=CC(C)(C)C,5.13,JFNUXOSYQRHRBI-UHFFFAOYSA-N,,,,COC(C(=O)NCC1CCCN(C(=O)C2CC2)C1)C(O)C(O)C(O)C=CC(C)(C)C,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1],O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)C1CCCCC1c1nn[nH]n1,5.13,ADUCXORFAZLUAN-UHFFFAOYSA-N,,,,O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)C1CCCCC1c1nn[nH]n1,
+[C][S][C][C][C][Branch2][N][S][N][C][=Branch1][C][=O][C][C][S][S][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][Ring2][Branch2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C1CSSCC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)[O-],5.14,MBDNXYVUWKNCPC-UHFFFAOYSA-P,,,,CSCCC(NC(=O)C1CSSCC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)[O-],
+[O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][#Branch1][NH1+1][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring2],O=C(c1c2ccccc2cc2ccccc12)N1CCC([NH+]2CCCC(C(=O)N3CCOCC3)C2)CC1,5.14,LDQKDRLEMKIYMC-UHFFFAOYSA-O,148324755.0,"cid is 148324755,compound_name is [1-[1-(Anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-morpholin-1-ium-4-ylmethanone,cid_paras is 148324755,Molecular_Weight is 486.6,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 486.27566702,Monoisotopic_Mass is 486.27566702,Topological_Polar_Surface_Area is 44.9,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 1,Complexity is 753.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(c1c2ccccc2cc2ccccc12)N1CCC([NH+]2CCCC(C(=O)N3CCOCC3)C2)CC1,
+[C][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1+1][Branch1][C][C][C][Ring2][Ring1][N][Branch1][C][C][C],CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C(N)=[NH2+])cc1)[NH+](C)C2(C)C,5.14,HQVPEQYGMUJQHM-UHFFFAOYSA-P,,,,CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C(N)=[NH2+])cc1)[NH+](C)C2(C)C,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring1][=Branch2][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1][=O][C][Ring2][Ring1][=Branch1],NC(=[NH2+])N1CCCC(CC(CO)NC(=O)CN2CCCC([NH3+])C2=O)C1,5.14,FMGOMVXJQCADCB-UHFFFAOYSA-P,,,,NC(=[NH2+])N1CCCC(CC(CO)NC(=O)CN2CCCC([NH3+])C2=O)C1,
+[C][O][C][=C][C][=C][Branch2][Ring1][S][C][O][C][=N][C][=N][C][Branch1][Branch1][N][C][C][O][=C][Ring1][#Branch2][C][=Ring1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][O],COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1,5.14,ARBUGBBNEFAECO-UHFFFAOYSA-N,,,CHEMBL190201,,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(O)=CC(=O)c1ccccc1,5.14,MNQJVITWJHOBFE-UHFFFAOYSA-M,,,,O=C([O-])C(O)=CC(=O)c1ccccc1,
+[C][N][C][Branch1][#Branch1][N][N+1][=Branch1][C][=O][O-1][=NH1+1][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1],CNC(N[N+](=O)[O-])=[NH+]Cc1cnc(Cl)s1,5.14,PGOOBECODWQEAB-UHFFFAOYSA-O,,,,CNC(N[N+](=O)[O-])=[NH+]Cc1cnc(Cl)s1,
+[N][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2],Nc1cccc(B(O)O)c1,5.14,JMZFEHDNIAQMNB-UHFFFAOYSA-N,,,CHEMBL20852,,
+[N][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],Nc1nc2cc(F)ccc2[nH]1,5.14,MKYGXXIXMHTQFA-UHFFFAOYSA-N,,,,Nc1nc2cc(F)ccc2[nH]1,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O],CC[NH+](CC)CCOc1ccc(Nc2ncc3cc(Oc4ccc(F)cc4)c(=O)n(C)c3n2)cc1,5.14,PAJOHXKWGHBVDS-UHFFFAOYSA-O,,,,CC[NH+](CC)CCOc1ccc(Nc2ncc3cc(Oc4ccc(F)cc4)c(=O)n(C)c3n2)cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)[O-])C(C)O)C(C)O,5.14,NGRZMPLDSRJMCV-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)[O-])C(C)O)C(C)O,
+[O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C(c1ccc[nH]1)c1nc2ccccc2[nH]1,5.14,WKGKIJSPPFRZEQ-UHFFFAOYSA-N,,,CHEMBL2089060,,358742.0
+[C][=C][C][Ring1][Ring1][C][NH1][N][=C][N][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][=C][Ring1][O],C1=CC1c1[nH]nc2nccc(-c3ccco3)c12,5.14,XVNIAQJTVJVOGO-UHFFFAOYSA-N,,,,C1=CC1c1[nH]nc2nccc(-c3ccco3)c12,
+[O][=C][Branch1][C][O-1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C([O-])CCc1c[nH]c2ccccc12,5.14,GOLXRNDWAUTYKT-UHFFFAOYSA-M,3292996.0,This molecule is a monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid. It has a role as a human metabolite. It is a conjugate base of a 3-(1H-indol-3-yl)propanoic acid.,,O=C([O-])CCc1c[nH]c2ccccc12,
+[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][C][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][=C][Ring2][Ring1][#Branch2][Cl],Cc1nc(-c2ccccn2)nc(NCCNc2cccc(C(F)(F)F)n2)c1Cl,5.14,BDLJLGRTYOMPEG-UHFFFAOYSA-N,,,CHEMBL2392771,,387681.0
+[C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][O],CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(C=O)CO,5.15,UKOVSWYHUMLEFU-UHFFFAOYSA-Q,,,,CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(C=O)CO,
+[C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][O][Ring1][N],COC(=O)CC1CC(c2ccc(O)cc2)=NO1,5.15,AIXMJTYHQHQJLU-UHFFFAOYSA-N,,,CHEMBL210858,,129501.0
+[O][=C][Branch1][C][O-1][C][C][C][C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][#C][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring1][S][Ring2][Ring1][=Branch1],O=C([O-])CCCCCn1c(C(=O)[O-])cc2cc(OCc3c(Cl)cccc3Cl)ccc21,5.15,JTGPYFFQVOIJKR-UHFFFAOYSA-L,,,,O=C([O-])CCCCCn1c(C(=O)[O-])cc2cc(OCc3c(Cl)cccc3Cl)ccc21,
+[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],[NH3+]C(CO)C(=O)[O-],5.15,MTCFGRXMJLQNBG-UHFFFAOYSA-N,6857552.0,"This molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of serine. It is a tautomer of a serine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,[NH3+]C(CO)C(=O)[O-],
+[C][C][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1],CCCCC([NH3+])C(O)(O)C[NH2+]C1CC1,5.15,AYBDGNNJGBFOBQ-UHFFFAOYSA-P,,,,CCCCC([NH3+])C(O)(O)C[NH2+]C1CC1,
+[C][C][=C][C][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][Ring1][N][=Ring1][Branch2],Cc1cccc2c(=O)[nH]c(N)nc12,5.15,NLLZAHIPYDRNRQ-UHFFFAOYSA-N,,,,Cc1cccc2c(=O)[nH]c(N)nc12,
+[C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#Branch2][N][NH1][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][Branch1][=O],Cc1cc(S(=O)(=O)[O-])ccc1-n1[nH]c(C)c(N=Nc2cc(S(=O)(=O)[O-])ccc2C(=O)[O-])c1=O,5.15,CKYHLFDDWMUMHB-UHFFFAOYSA-K,,,,Cc1cc(S(=O)(=O)[O-])ccc1-n1[nH]c(C)c(N=Nc2cc(S(=O)(=O)[O-])ccc2C(=O)[O-])c1=O,
+[C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N],c1ccc(Cn2ccnc2)cc1,5.15,KKKDZZRICRFGSD-UHFFFAOYSA-N,77918.0,"This molecule, an N-imidazole derivative, has been shown to have strong cardiotonic activity.",CHEMBL14192,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][O][C][Branch1][Ring1][C][O][C][Ring1][=N][O],CCCCCCCCCCCCCC(=O)OC1C(CC(=O)NO)COC(CO)C1O,5.15,INAPDIIIYSWKOC-UHFFFAOYSA-N,,,,CCCCCCCCCCCCCC(=O)OC1C(CC(=O)NO)COC(CO)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][C][Branch1][Ring2][C][Ring1][#Branch2][O][Ring1][=N],O=C([O-])C1CC2(C(=O)[O-])C=CC(O)C(C2)O1,5.15,KRZHNRULRHECRF-UHFFFAOYSA-L,46906091.0,"This molecule is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is a conjugate base of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid.",,O=C([O-])C1CC2(C(=O)[O-])C=CC(O)C(C2)O1,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][=C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C([NH3+])C(=O)NCC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)[O-])C(C)O,5.15,BGGMPXYTNKIQIF-UHFFFAOYSA-K,,,,CCC(C)C([NH3+])C(=O)NCC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)[O-])C(C)O,
+[C][C][C][=C][C][=C][Branch2][Branch1][=Branch2][C][=C][S][C][Branch2][Ring2][N][N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Ring2][Ring1][=N][=O][O][Ring2][Ring2][Ring2],CCc1ccc(C=C2SC(NC(C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(F)cc3)=NC2=O)o1,5.15,RNPVTWTZIDCHEC-UHFFFAOYSA-N,,,,CCc1ccc(C=C2SC(NC(C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(F)cc3)=NC2=O)o1,
+[O][N][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],ON=Cc1ccc(O)cc1,5.15,LJEARAFLOCEYHX-UHFFFAOYSA-N,,,,ON=Cc1ccc(O)cc1,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C([NH3+])CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)O,5.15,JSAWPWGOBJIJPQ-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C([NH3+])CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)O,
+[C][C][Branch1][C][C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(CO)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-],5.15,SLWCUYGVXDSOBZ-UHFFFAOYSA-O,,,,CC(C)CC(CO)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-],5.15,OIAPUIFEKVPOMH-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-],5.15,WKEGFGZRQPWTIX-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(C)C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)[O-])C(C)O,5.15,GNORLMFXEXQOEZ-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(C)C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=NH2+1][N][Branch2][Ring1][P][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][O][=O],CC(C)CC1(C)NC(=[NH2+])N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O,5.15,CTKHUQYUPSHMQE-UHFFFAOYSA-O,,,,CC(C)CC1(C)NC(=[NH2+])N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O,
+[C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],CCC(CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21,5.15,UKACQFCXAAAWAE-UHFFFAOYSA-N,,,,CCC(CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21,
+[O][=C][Branch1][C][O-1][C][C][=C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][Ring1][#Branch2],O=C([O-])Cc1csc2ccc3ccccc3c12,5.15,SGZIYCCHNHOYKN-UHFFFAOYSA-M,,,,O=C([O-])Cc1csc2ccc3ccccc3c12,
+[O][=C][Branch1][S][N][C][C][=C][C][O][C][C][Branch1][C][O][C][Ring1][=Branch1][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][C][O][=C][Ring1][#Branch2][O],O=C(NCC=CC1OCC(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,5.15,VDHNUEGZSFACAM-UHFFFAOYSA-N,,,,O=C(NCC=CC1OCC(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,
+[C][C][C][C][C][Branch1][C][NH3+1][NH2+1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CCCCC([NH3+])[NH2+]CCCC([NH3+])C(=O)[O-],5.15,RLYDQIKERMGUOF-UHFFFAOYSA-P,,,,CCCCC([NH3+])[NH2+]CCCC([NH3+])C(=O)[O-],
+[N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch2],N#Cc1ccc(COC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)cc1,5.15,QVGGPTMZUCXDDT-UHFFFAOYSA-O,,,,N#Cc1ccc(COC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)cc1,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],CC[NH+](CC)CCNS(=O)(=O)c1cccc(OC)c1,5.15,UWYTYLDQZQFXBP-UHFFFAOYSA-O,,,,CC[NH+](CC)CCNS(=O)(=O)c1cccc(OC)c1,
+[C][C][Branch1][C][C][C][C][Branch1][C][Cl][C][=Branch1][C][=O][O-1],CC(C)CC(Cl)C(=O)[O-],5.15,CBQBIPRPIHIKPW-UHFFFAOYSA-M,,,,CC(C)CC(Cl)C(=O)[O-],
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccccc1)C(=O)[O-],5.15,COLNVLDHVKWLRT-UHFFFAOYSA-N,994.0,This molecule is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.,CHEMBL25080,,
+[C][C][C][=C][C][=C][Branch1][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=C][=O],CCc1cc2c(n1Cc1ccccc1)CCCC2=O,5.15,WAZKIRPFJTZRDA-UHFFFAOYSA-N,,,CHEMBL3262777,,419441.0
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][C][=C][Ring1][O],CC(C)(C)CC(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cncs2)cc1,5.15,ZFCSIIZHOAAIJZ-UHFFFAOYSA-N,,,,CC(C)(C)CC(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2cncs2)cc1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,5.16,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][O][Ring1][Branch2][=C][Ring1][#C],COC(=O)c1c(O)cccc1OCC=Cc1ccc(F)c(-c2cc(C(=O)[O-])no2)c1,5.16,QKHWJUMLYAYZFS-UHFFFAOYSA-M,,,,COC(=O)c1c(O)cccc1OCC=Cc1ccc(F)c(-c2cc(C(=O)[O-])no2)c1,
+[C][S][C][C][C][Branch2][#Branch2][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(CC(=O)[O-])C(=O)[O-],5.16,SVBAQXFHTJAOGV-UHFFFAOYSA-N,,,,CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][Branch2][N][C][B][Branch1][C][O][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],O=C(NCB(O)O)c1c(F)cccc1F,5.16,AKEYJDGPXBVHGK-UHFFFAOYSA-N,,,CHEMBL2035285,,352626.0
+[C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][=C],CSc1nc(N)nc(-c2ccccc2Cl)n1,5.16,JVOIPLKVZOLUDL-UHFFFAOYSA-N,,,CHEMBL1834095,,335448.0
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,5.16,UCUHLGXEFNGVLU-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2],NC(=[NH2+])c1ccc(OCCCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,5.16,IUJKKCRARYRWFG-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(OCCCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=S][N][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1,5.17,LOBCDGHHHHGHFA-UHFFFAOYSA-N,2987927.0,"This molecule is a racemate comprising equimolar amounts of R- and S-monastrol. It has a role as an antineoplastic agent, an EC 3.5.1.5 (urease) inhibitor, an antileishmanial agent and an antimitotic. It contains a (R)-monastrol and a (S)-monastrol.",CHEMBL236789,,150185.0
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,5.17,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][Branch1][C][O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(O)C(NC(=O)C([NH3+])CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O)C(C)O,5.17,MZJFVWPFTVTGDW-UHFFFAOYSA-P,,,,CC(O)C(NC(=O)C([NH3+])CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O)C(C)O,
+[C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CCC([NH3+])C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1,5.17,OTYYXGRJXJFTCD-UHFFFAOYSA-O,,,,CCC([NH3+])C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1,
+[O][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][N],O=C1C=CC(=O)c2c(O)cccc21,5.17,KQPYUDDGWXQXHS-UHFFFAOYSA-N,3806.0,"This molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities. It has a role as a herbicide, a reactive oxygen species generator and a geroprotector.",CHEMBL43612,,21481.0
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][=Branch2][N][C][=Branch1][C][=O][C][Branch2][=Branch2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)[NH3+])C(C)CC)C(N)=O,5.17,PTXPVNWOKVGHEB-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)[NH3+])C(C)CC)C(N)=O,
+[C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NC(CC1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1,5.17,LEFDHTPNDGQXKD-UHFFFAOYSA-N,145987536.0,"cid is 145987536,compound_name is tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate,cid_paras is 145987536,Molecular_Weight is 749.8,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 17,Exact_Mass is 749.34246347,Monoisotopic_Mass is 749.34246347,Topological_Polar_Surface_Area is 184,""Unit"":""Ų"",Heavy_Atom_Count is 55,Formal_Charge is 0,Complexity is 1300.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NC(CC1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1,
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][S][C][=Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc(Nc2cccc(S(N)(=O)=O)c2)sc1C(=O)c1ccccc1,5.17,HEKMYKTWCKGDFA-UHFFFAOYSA-N,,,,Nc1nc(Nc2cccc(S(N)(=O)=O)c2)sc1C(=O)c1ccccc1,
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(=O)NCCCCC(NC(=O)CNC(=O)CNC(=O)C(CCCCNC(C)=O)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C([NH3+])CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)[O-],5.17,WLOWYSJLRRFILK-UHFFFAOYSA-O,,,,CC(=O)NCCCCC(NC(=O)CNC(=O)CNC(=O)C(CCCCNC(C)=O)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C([NH3+])CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)[O-],
+[C][C][=C][C][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],Cc1ccc(Nc2ccccc2C(=O)[O-])c(C(=O)[O-])c1,5.17,KLVTUYAKQNFRLK-UHFFFAOYSA-L,,,,Cc1ccc(Nc2ccccc2C(=O)[O-])c(C(=O)[O-])c1,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CO)NC(=O)CNC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C([NH3+])C(C)C)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-],5.17,ZLVNORLPLWNTCF-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CO)NC(=O)CNC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C([NH3+])C(C)C)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-],
+[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][S][C][=N][C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][Ring1][O][C][=C][Ring2][Ring1][Branch1],Cc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1,5.17,HIGGTDYQNPXEFT-UHFFFAOYSA-N,,,CHEMBL3233203,,
+[O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=N][Ring1][S],O=C(NCc1cccnc1)c1cc(C(=O)NCc2cccnc2)ncn1,5.18,NHPBWKYFMTXWAA-UHFFFAOYSA-N,5289111.0,This molecule is a pyrimidinecarboxamide having the amido groups at the 4- and 6-positions and pyridin-3-ylmethyl as the amide N-substituents. It is a member of pyridines and a pyrimidinecarboxamide.,CHEMBL468900,,
+[N][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N],N=NC(=O)c1ccc(-c2ccccc2Cl)o1,5.18,OEAUORMNSNGDDY-UHFFFAOYSA-N,,,,N=NC(=O)c1ccc(-c2ccccc2Cl)o1,
+[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch1][Ring2][C][Ring1][Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][O][C][=C][Ring2][Ring1][Branch1],COc1ccc(C2=NOC3(C2)OC(CO)C(O)C(O)C3O)cc1,5.18,SCPKUJWXPVROSY-UHFFFAOYSA-N,,,,COc1ccc(C2=NOC3(C2)OC(CO)C(O)C(O)C3O)cc1,
+[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][O-1],Cc1occc1C(=O)NC(Cc1nc2ccccc2[nH]1)C(=O)[O-],5.18,IBXZTXVMQARJHH-UHFFFAOYSA-M,,,,Cc1occc1C(=O)NC(Cc1nc2ccccc2[nH]1)C(=O)[O-],
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,5.18,XUFXOAAUWZOOIT-UHFFFAOYSA-O,86583399.0,This molecule is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][Ring1][#C][S][Ring2][Ring1][Branch1],CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)[O-])cc3)n2)s1,5.18,JOAXMWDTALNZFE-UHFFFAOYSA-M,,,,CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)[O-])cc3)n2)s1,
+[O][C][C][NH1+1][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][O][O],OC1C[NH+]2CCC(O)C2C(O)C1O,5.18,JDVVGAQPNNXQDW-UHFFFAOYSA-O,,,,OC1C[NH+]2CCC(O)C2C(O)C1O,
+[NH3+1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CC(=O)[O-])C(=O)[O-],5.18,CKLJMWTZIZZHCS-UHFFFAOYSA-M,5460542.0,This molecule is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-).,,[NH3+]C(CC(=O)[O-])C(=O)[O-],
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,5.19,LEOSSOWHBSKZSO-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Branch1][Ring2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][#Branch2][O][C][C][Branch1][C][O][C][NH1+1][=C][Branch1][=Branch1][N][Branch1][C][C][C][O][C][Ring1][Branch2][C][Ring1][N][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring2][Ring1][O][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring2][=Branch1][O],CC(=O)NC1C(OC2C(CO)OC(OC3C(O)C4[NH+]=C(N(C)C)OC4C3CO)C(NC(C)=O)C2O)OC(CO)C(O)C1O,5.19,MDWNFWDBQGOKNZ-UHFFFAOYSA-O,,,,CC(=O)NC1C(OC2C(CO)OC(OC3C(O)C4[NH+]=C(N(C)C)OC4C3CO)C(NC(C)=O)C2O)OC(CO)C(O)C1O,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(=O)Oc1ccccc1C(=O)[O-],5.19,BSYNRYMUTXBXSQ-UHFFFAOYSA-M,3434975.0,"This molecule is a benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group. It is functionally related to a salicylate. It is a conjugate base of an acetylsalicylic acid.",,CC(=O)Oc1ccccc1C(=O)[O-],
+[C][C][=N][C][Branch1][C][C][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][S][Ring1][=N],Cc1nc(C)c(-c2ccnc(N)n2)s1,5.19,CTFDMGIBHFQWKB-UHFFFAOYSA-N,,,CHEMBL47302,,
+[C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][C][C][Branch1][C][O][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C][C][Ring2][Ring1][Ring1][=O],CCOC(=O)CN1C(=O)CC(CC(O)C2CC(C)CC(C)C2=O)CC1=O,5.19,KWCVNASRVVSXHH-UHFFFAOYSA-N,6610302.0,This molecule is an alpha-amino acid ester.,,CCOC(=O)CN1C(=O)CC(CC(O)C2CC(C)CC(C)C2=O)CC1=O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][P][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,5.19,XYOSSZYQIWRKBE-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)O)C(C)C)C(C)O,5.19,RKWIXXHOHJTUAQ-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)O)C(C)C)C(C)O,
+[C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][S][C][=Branch1][C][=O][O-1],CC(NC(=O)CCS)C(=O)[O-],5.19,JIAFOCJABIEPNM-UHFFFAOYSA-M,,,,CC(NC(=O)CCS)C(=O)[O-],
+[C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][N][=C][C][=N][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][N][Ring1][=C][Ring1][O][=C][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],c1ccc2c(-c3cnc4cnc(-c5cn[nH]c5)cn34)c[nH]c2c1,5.19,ZCWUDZOATSSBCE-UHFFFAOYSA-N,,,CHEMBL1170126,,223757.0
+[C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring2][Ring1][S],CC(=O)C(CC(=O)[O-])NC(=O)C1C=C(CC2CCCCC2)Cn2c(=O)n(CCNC(=O)c3ccc4nc[nH]c4c3)c(=O)n21,5.19,CSBIJWXSABAIKK-UHFFFAOYSA-M,,,,CC(=O)C(CC(=O)[O-])NC(=O)C1C=C(CC2CCCCC2)Cn2c(=O)n(CCNC(=O)c3ccc4nc[nH]c4c3)c(=O)n21,
+[C][N][C][=N][C][=C][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][C][=C][Ring1][O][NH1][Ring1][=C],CNc1nc2cc3c(=O)[nH]cnc3cc2[nH]1,5.19,DGRUEIDKEKQZFU-UHFFFAOYSA-N,,,CHEMBL3298016,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],5.19,ZJZSCUTVQFNHNB-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],CC(C)CC([NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(N)=O,5.19,BTVHGBUDPWIBEF-UHFFFAOYSA-P,,,,CC(C)CC([NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(N)=O,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(=O)[O-],5.19,LDZQRFWWQVJOPM-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(=O)[O-],
+[NH3+1][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],5.19,RWSXRVCMGQZWBV-UHFFFAOYSA-M,7048684.0,"This molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.",,[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][O][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],COc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1,5.19,RPIDLPZPJARENN-UHFFFAOYSA-N,,,,COc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)CC,5.19,TUIOKRGNEZUFAI-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)CC,
+[C][C][=C][Branch1][C][N][C][Branch1][C][O][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][O][N+1][=C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][N][C][O][C][Branch1][C][N][=O],Cc1c(N)c(O)c2c(c1O)[N+]1=CC([NH3+])C(O)C1=C2COC(N)=O,5.2,CUEGTNWDFAMRQV-UHFFFAOYSA-P,,,,Cc1c(N)c(O)c2c(c1O)[N+]1=CC([NH3+])C(O)C1=C2COC(N)=O,
+[C][C][Branch1][C][C][C][Branch1][Ring1][C][O][N][C][C][=C][C][=N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][Ring1][=N][N][=Ring1][P],CC(C)C(CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1,5.2,CQZVJEKKNHOFNB-UHFFFAOYSA-N,,,,CC(C)C(CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1,
+[NH2+1][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],[NH2+]=c1[nH]c2ccccc2[nH]1,5.2,JWYUFVNJZUSCSM-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c2ccccc2[nH]1,
+[O][=N][C][=Branch1][C][=O][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=NC(=O)C1CC(Oc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(Cl)cc1,5.2,PGALCKONTPMHOS-UHFFFAOYSA-N,,,,O=NC(=O)C1CC(Oc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(Cl)cc1,
+[C][C][C][Branch1][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCSC)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)CC)C(C)CC,5.2,CCCSRCMGFYUTCL-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCSC)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)CC)C(C)CC,
+[C][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O],Cc1cc(C)c(N)c(C(=O)[O-])c1,5.2,GIMYRAQQQBFFFJ-UHFFFAOYSA-M,6931140.0,"cid is 6931140,compound_name is ACS No 142,cid_paras is 6931140,Molecular_Weight is 164.18,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 164.071153562,Monoisotopic_Mass is 164.071153562,Topological_Polar_Surface_Area is 66.2,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 176,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cc(C)c(N)c(C(=O)[O-])c1,
+[C][C][C][N][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C],CC1CN=C(NCCc2ccccc2)S1,5.2,CGXLCYZPSOHWJJ-UHFFFAOYSA-N,,,CHEMBL1873898,,336706.0
+[O][C][C][O][C][Branch1][S][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],OCC1OC(Sc2ccc3ccccc3c2)C(O)C(O)C1O,5.2,UTPJJZURVZIAID-UHFFFAOYSA-N,,,,OCC1OC(Sc2ccc3ccccc3c2)C(O)C(O)C1O,
+[C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][N][C][=Branch1][C][=NH2+1][C][C][O][Ring2][Ring1][Ring2],CC1(c2cccc(-c3cccc(Cl)c3)c2)NC(=[NH2+])CCO1,5.2,DAWFJSNCVYTRMO-UHFFFAOYSA-O,,,,CC1(c2cccc(-c3cccc(Cl)c3)c2)NC(=[NH2+])CCO1,
+[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2],Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)[O-])cnc2n1,5.2,PTXRSHPWCLHNBN-UHFFFAOYSA-M,,,,Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)[O-])cnc2n1,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)[O-],5.2,QCEMHTZRFXBPIJ-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)[O-])C(C)C,5.2,HOHCAUXQTIPXAX-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)[O-])C(C)C,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1],O=S(=O)([O-])c1ccccc1C(c1ccc(O)c(Cl)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(Cl)c1,5.2,VMFZNHNWSMJHGD-UHFFFAOYSA-M,,,,O=S(=O)([O-])c1ccccc1C(c1ccc(O)c(Cl)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(Cl)c1,
+[O][=C][N][C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][C][NH2+1][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2],O=C1NCc2cc(OCC3C[NH2+]CCC3c3ccc(F)cc3)ccc21,5.2,SCRHUVDAAPAHHU-UHFFFAOYSA-O,,,,O=C1NCc2cc(OCC3C[NH2+]CCC3c3ccc(F)cc3)ccc21,
+[C][S+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,5.21,MEFKEPWMEQBLKI-UHFFFAOYSA-O,1079.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL3560400,,
+[C][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Branch1][C][F][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][Ring1][O],CC1CCCCC1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O,5.21,CMCDWLMEDRBWIR-UHFFFAOYSA-O,,,,CC1CCCCC1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],5.21,FQKCMKHPKYQOJM-UHFFFAOYSA-L,,,,CC([NH3+])C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],O=C([O-])CC(CO)NC(=O)c1cncc(Br)c1,5.21,LVKQNIOLXWHZHD-UHFFFAOYSA-M,,,,O=C([O-])CC(CO)NC(=O)c1cncc(Br)c1,
+[C][N][Branch1][Ring2][C][C][O][C][=N][C][=N][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P],CN(CCO)c1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,5.21,VDJWWYRYKMXMKA-UHFFFAOYSA-N,,,CHEMBL364811,,
+[O][=C][C][=C][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][C],O=c1ccn(C2OC(CO)C(O)C(O)C2O)c(=O)[nH]1,5.21,PBGBADORVLQASN-UHFFFAOYSA-N,15042826.0,"cid is 15042826,compound_name is 1-Beta-D-Glucopyranosylpyrimidine-2,4(1h,3h)-Dione,cid_paras is 15042826,Molecular_Weight is 274.23,XLogP3 is -2.6,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 274.08010079,Monoisotopic_Mass is 274.08010079,Topological_Polar_Surface_Area is 140,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 413,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=c1ccn(C2OC(CO)C(O)C(O)C2O)c(=O)[nH]1,
+[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,5.21,JBZBYHKCRFIXBI-UHFFFAOYSA-N,44593354.0,"These molecules is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively.",,CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,
+[O][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][P],O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,5.21,QBPFLULOKWLNNW-UHFFFAOYSA-N,2950.0,"This molecule is an orange crystalline powder. Almost odorless and tasteless. (NTP, 1992)",CHEMBL53418,,
+[C][O][C][Branch2][Ring2][Ring1][C][C][Branch2][Ring1][Branch2][C][C][N+1][Branch1][C][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],COC(CC(CC[N+](C)CCCc1ccc(F)c(C)c1)C(=O)N=O)c1ccc(F)cc1,5.21,MKRHGHBGQMNMPU-UHFFFAOYSA-N,,,,COC(CC(CC[N+](C)CCCc1ccc(F)c(C)c1)C(=O)N=O)c1ccc(F)cc1,
+[C][C][Branch1][C][C][Branch1][C][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=C][Ring1][O],CC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)ccc2c1,5.21,IFUYBWIZKMAADM-UHFFFAOYSA-N,,,CHEMBL1821808,,333146.0
+[NH3+1][C][C][Branch2][#Branch1][Ring2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][Ring1][#Branch2][O][C][Branch1][C][NH3+1][C][Ring2][Ring1][Branch1][O][C][Branch1][C][NH3+1][C][Ring2][Ring1][S][O][C][Branch1][C][NH3+1][C][Ring2][Ring2][O][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Branch1][=Branch1][O],[NH3+]C1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C([NH3+])C5O)C([NH3+])C4O)C([NH3+])C3O)C([NH3+])C2O)OC(CO)C(O)C1O,5.21,SNRMXXMATSAYCF-UHFFFAOYSA-S,,,,[NH3+]C1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C([NH3+])C5O)C([NH3+])C4O)C([NH3+])C3O)C([NH3+])C2O)OC(CO)C(O)C1O,
+[N][C][=N][N+1][=C][Branch1][S][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1],Nc1n[n+]2c(Cc3cc(O)cc(O)c3)nc3ccccc3c2[nH]1,5.21,BEMOFPJYLAELOK-UHFFFAOYSA-O,,,,Nc1n[n+]2c(Cc3cc(O)cc(O)c3)nc3ccccc3c2[nH]1,
+[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][P],CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21,5.21,PBBRWFOVCUAONR-UHFFFAOYSA-N,4878.0,"This molecule is a member of the class of pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 4-chlorophenyl substituents at positions 1 and 3 respectively. It is a potent ATP-competitive inhibitor of the Src family of protein tyrosine kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, a beta-adrenergic antagonist and a geroprotector. It is a pyrazolopyrimidine, an aromatic amine and a member of monochlorobenzenes.",CHEMBL406845,,20193.0
+[NH3+1][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][P][C][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring2][C][C][NH3+1][=C][Ring1][#Branch2][=C][Ring2][Ring1][C][=C][Ring2][Ring1][O],[NH3+]CCc1cc(Br)cc(C#Cc2cccc(C=Cc3cc(Br)cc(CC[NH3+])c3)c2)c1,5.21,AASXZGGBTGGHKZ-UHFFFAOYSA-P,,,,[NH3+]CCc1cc(Br)cc(C#Cc2cccc(C=Cc3cc(Br)cc(CC[NH3+])c3)c2)c1,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)NC(C)C(=O)NC(CO)C(=O)[O-],5.21,WXHHTBVYQOSYSL-UHFFFAOYSA-N,7000181.0,"cid is 7000181,compound_name is CID 7000181,cid_paras is 7000181,Molecular_Weight is 307.37,XLogP3 is -3.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 8,Exact_Mass is 307.12019195,Monoisotopic_Mass is 307.12019195,Topological_Polar_Surface_Area is 172,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 347,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CSCCC([NH3+])C(=O)NC(C)C(=O)NC(CO)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][S][C][=Branch1][C][=O][O-1],O=C([O-])c1ccccc1Nc1cccc(Nc2ccccc2C(=O)[O-])c1C(=O)[O-],5.21,KUKYCRSGSBMBMX-UHFFFAOYSA-K,,,,O=C([O-])c1ccccc1Nc1cccc(Nc2ccccc2C(=O)[O-])c1C(=O)[O-],
+[C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1,5.21,BCIIGGMNYNWRQK-UHFFFAOYSA-N,3198732.0,This molecule is a member of acetamides and an anilide. It has a role as an anticoronaviral agent.,CHEMBL1604997,,
+[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][N][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][=N][Ring1][=C],CCNc1nc(Cl)nc(NC(C)(C#N)CC)n1,5.21,IUCVBFHDSFSEIK-UHFFFAOYSA-N,3522487.0,"This molecule is a 1,3,5-triazinylamino nitrile, a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It is functionally related to a cyanazine.",,CCNc1nc(Cl)nc(NC(C)(C#N)CC)n1,
+[O][=C][Branch1][C][O-1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],5.22,YDSWCNNOKPMOTP-UHFFFAOYSA-H,22411865.0,This molecule is the hexacarboxylate anion of mellitic acid. It is a conjugate base of a mellitic acid.,,O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],
+[C][S][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(C)[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-],5.22,SBLOBKLPWKSZHY-UHFFFAOYSA-P,,,,CSCCC(NC(=O)C(C)[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][Ring2][Ring1][Ring1],COc1ccc(O)c(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1,5.22,ZFCKHJJALHETHG-UHFFFAOYSA-O,,,,COc1ccc(O)c(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1,
+[C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][Branch1][C][Cl][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(N)=[NH2+])c(Cl)c2)c1,5.22,QKGFTDAISIBIBV-UHFFFAOYSA-O,,,,Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(N)=[NH2+])c(Cl)c2)c1,
+[O][=C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2],O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1,5.22,ZLAKCKVFSRSENR-UHFFFAOYSA-N,,,CHEMBL270527,,
+[C][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Branch1][C][F][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][Ring1][O],CC1CCCCC1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O,5.22,CMCDWLMEDRBWIR-UHFFFAOYSA-O,,,,CC1CCCCC1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O,
+[N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][NH1][Ring1][=N][C][C][Ring2][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1],NC(=[NH2+])NC(C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)n[nH]2)CC1)C1CCCCC1,5.22,SSSXBBASYYVGCI-UHFFFAOYSA-O,,,,NC(=[NH2+])NC(C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)n[nH]2)CC1)C1CCCCC1,
+[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(C)C([NH3+])C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-],5.22,DYGWQPNLBXJOEL-UHFFFAOYSA-M,,,,CC(C)C([NH3+])C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-],
+[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][N][C][C][C][Branch1][N][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#C],O=S(=O)(Nc1cccc(Oc2ccc(F)cc2)c1)N1CCC([NH2+]Cc2ccccc2O)CC1,5.22,JHHBGNIRSUTQAS-UHFFFAOYSA-O,,,,O=S(=O)(Nc1cccc(Oc2ccc(F)cc2)c1)N1CCC([NH2+]Cc2ccccc2O)CC1,
+[C][C][Branch1][C][NH3+1][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C],CC([NH3+])C1CCC(C(=O)Nc2ccncc2)CC1,5.22,IYOZTVGMEWJPKR-UHFFFAOYSA-O,,,,CC([NH3+])C1CCC(C(=O)Nc2ccncc2)CC1,
+[C][C][Branch1][C][NH3+1][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C],CC([NH3+])C1CCC(C(=O)Nc2ccncc2)CC1,5.22,IYOZTVGMEWJPKR-UHFFFAOYSA-O,,,,CC([NH3+])C1CCC(C(=O)Nc2ccncc2)CC1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][O][C][C][O][N][=C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1],O=C([O-])c1ccc(C=NOCCON=Cc2cc(=O)[nH]c(=O)[nH]2)cc1,5.22,XHDKIDMFBWLHAX-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(C=NOCCON=Cc2cc(=O)[nH]c(=O)[nH]2)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][=C][=Branch2][N][C][=Branch1][C][=O][C][Branch2][=N][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][S][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCSC)C(C)CC)C(=O)[O-],5.22,YWQUMHHFZHGMGR-UHFFFAOYSA-J,,,,CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCSC)C(C)CC)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CO)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C=O)CCC(N)=O,5.22,JORLPCTXIFODDH-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CO)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C=O)CCC(N)=O,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,5.22,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=O],COC(=O)Cc1ccc(N)cc1C=O,5.22,PQMXQCZLZZMUJS-UHFFFAOYSA-N,,,,COC(=O)Cc1ccc(N)cc1C=O,
+[C][N+1][Branch1][C][C][C][C][N+1][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Ring2][Ring1][C][C][Ring2][Ring1][N],C[N+](C)CC[N+](C)C1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2C1,5.22,VOHHZKXRLKDODY-UHFFFAOYSA-M,,,,C[N+](C)CC[N+](C)C1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2C1,
+[C][C][Branch1][C][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],CC(C)C1[NH2+]CC(O)C(O)C1O,5.22,WNBLNSHOIGFFFW-UHFFFAOYSA-O,,,,CC(C)C1[NH2+]CC(O)C(O)C1O,
+[C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][C][Ring1][O][=C][Ring1][#C],c1ccc2c(-c3ccncc3)n[nH]c2c1,5.22,MSRXUUDVRNWSTN-UHFFFAOYSA-N,12412578.0,"cid is 12412578,compound_name is 3-Pyridin-4-Yl-1h-Indazole,cid_paras is 12412578,Molecular_Weight is 195.22,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 195.079647300,Monoisotopic_Mass is 195.079647300,Topological_Polar_Surface_Area is 41.6,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 213,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1234032,,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][O][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC1C(=O)[O-])C(C)O,5.22,JDAIGQZJUIFFAV-UHFFFAOYSA-K,,,,CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC1C(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-],5.22,BMDOQJGZGTYIQR-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-],
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C],CC(=O)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1,5.22,RQFQRVRMHYMTAU-UHFFFAOYSA-N,,,CHEMBL1229661,,
+[C][C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S],CC(C)OP(=O)(OC(C)C)c1ccccc1CS,5.22,JFZVPWMZPZJUTE-UHFFFAOYSA-N,,,CHEMBL1173337,,224574.0
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N],COC(=O)c1ccc(Cl)cc1N,5.22,YPSSCICDVDOEAI-UHFFFAOYSA-N,,,CHEMBL1234477,,228939.0
+[O][=C][Branch1][C][O-1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][=C][Ring1][Branch2],O=C([O-])Cc1c(C(=O)[O-])[nH]c2c(Cl)cc(Cl)cc12,5.22,UDTYSEWCICAFSB-UHFFFAOYSA-L,,,,O=C([O-])Cc1c(C(=O)[O-])[nH]c2c(Cl)cc(Cl)cc12,
+[C][N][C][Branch1][Ring1][N][C][=NH1+1][C][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CNC(NC)=[NH+]CCCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(C)C(=O)[O-],5.22,QVXYREZLAYHPRX-UHFFFAOYSA-Q,,,,CNC(NC)=[NH+]CCCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(C)C(=O)[O-],
+[O][=C][C][=C][C][Branch1][C][O][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S],O=C1C=CC(O)(c2nc3ccccc3s2)CC1,5.22,YHNLUDLBXWZYFB-UHFFFAOYSA-N,,,,O=C1C=CC(O)(c2nc3ccccc3s2)CC1,
+[C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2],CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,5.22,KYPYTERUKNKOLP-UHFFFAOYSA-N,6619.0,This molecule is a bisphenol.,CHEMBL1738928,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CC(=O)[O-],5.22,KWIUHFFTVRNATP-UHFFFAOYSA-N,247.0,"This molecule is a modified amino acid consisting of glycine with three methyl groups that serves as a methyl donor in several metabolic pathways and is used to treat the rare genetic causes of homocystinuria. This molecule has had only limited clinical use, but has not been linked to instances of serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL1182,,
+[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,5.22,FBOZXECLQNJBKD-UHFFFAOYSA-L,24906324.0,This molecule is a dicarboxylic acid dianion. It is a conjugate base of a methotrexate(1-).,,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[O][=C][Branch2][Ring1][Ring1][O][C][C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],O=C(OC1CCSc2ccc(Br)cc21)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,5.22,OPUJSFZMYKHRTH-UHFFFAOYSA-O,,,,O=C(OC1CCSc2ccc(Br)cc21)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,
+[N][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],N#CC1C(=O)c2ccccc2C1=O,5.22,GKEKUQYTCADDSQ-UHFFFAOYSA-N,,,CHEMBL2032370,,352502.0
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2],Cc1cc(C)c(C=NNC(=O)C([NH3+])Cc2c[nH]c3ccccc23)c(C)c1,5.22,KKEDWXLWEPQNQM-UHFFFAOYSA-O,,,,Cc1cc(C)c(C=NNC(=O)C([NH3+])Cc2c[nH]c3ccccc23)c(C)c1,
+[O][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc([N+](=O)[O-])cc1,5.22,JZRRRFGHBXIXDI-UHFFFAOYSA-N,,,CHEMBL3088232,,397654.0
+[C][#Branch2][Ring1][#C][#C][P+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C(#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1,5.22,ASHQSKHFJGRKOP-UHFFFAOYSA-N,3492871.0,"cid is 3492871,compound_name is Triphenyl(phenylethynyl)phosphonium,cid_paras is 3492871,Molecular_Weight is 363.4,XLogP3 is 6.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 5,Exact_Mass is 363.130262636,Monoisotopic_Mass is 363.130262636,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 1,Complexity is 453,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C(#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)[O-],5.23,LMVOVCYVZBBWQB-UHFFFAOYSA-O,,,,[NH3+]CCCCC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][Branch1][Ring1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][S],NC(=O)c1cn(C(CO)CCc2ccccc2)cn1,5.23,ZUYUIKKHHBEVHL-UHFFFAOYSA-N,6915747.0,"cid is 6915747,compound_name is 1-[(2S)-1-hydroxy-4-phenylbutan-2-yl]imidazole-4-carboxamide,cid_paras is 6915747,Molecular_Weight is 259.30,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 259.132076794,Monoisotopic_Mass is 259.132076794,Topological_Polar_Surface_Area is 81.1,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 292,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL13696,,4540.0
+[O][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],O=C1NS(=O)(=O)c2ccccc21,5.23,CVHZOJJKTDOEJC-UHFFFAOYSA-N,5143.0,"This molecule appears as white crystals. Odorless or faintly aromatic odor. Sweet taste. (NTP, 1992)",CHEMBL310671,,
+[C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O],CCC(NC(=O)CC1OC(C)C(O)C(O)C1O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(N)=O,5.23,XMJDMFDJVJHHCW-UHFFFAOYSA-N,,,,CCC(NC(=O)CC1OC(C)C(O)C(O)C1O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(N)=O,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring2][Ring1][C][O][C],COc1ccc(-c2ccc3sc(C(N)=[NH2+])cc3c2)cc1OC,5.23,FHFYJPXHDJXVJS-UHFFFAOYSA-O,,,,COc1ccc(-c2ccc3sc(C(N)=[NH2+])cc3c2)cc1OC,
+[C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2][=C][Ring1][#C],COc1ccc(O)c(-c2nc(N)nc(N)n2)c1,5.23,OQGZVJIFCDXDFS-UHFFFAOYSA-N,,,CHEMBL1327043,,
+[C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2][=C][Ring1][#C],COc1ccc(O)c(-c2nc(N)nc(N)n2)c1,5.23,OQGZVJIFCDXDFS-UHFFFAOYSA-N,,,CHEMBL1327043,,
+[NH3+1][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][Branch2][#Branch1][Ring2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][#C][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][NH3+1][C][Branch1][C][O][C][Ring2][Ring1][Branch1][NH3+1][C][Branch1][C][O][C][Ring2][Ring1][S][NH3+1][C][Branch1][C][O][C][Ring2][Ring2][O][NH3+1][C][Ring2][Branch1][=Branch1][O],[NH3+]C1C(=O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5[NH3+])C(O)C4[NH3+])C(O)C3[NH3+])C(O)C2[NH3+])C1O,5.23,MTSGXWXDBSYCQP-UHFFFAOYSA-S,,,,[NH3+]C1C(=O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5[NH3+])C(O)C4[NH3+])C(O)C3[NH3+])C(O)C2[NH3+])C1O,
+[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][S][C][=N][C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][Ring1][O][=C][Ring2][Ring1][Branch1],Cc1cccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)c1,5.23,KDLSQBTYPBZMRM-UHFFFAOYSA-N,,,CHEMBL3233208,,
+[C][C][C][C][N][C][=N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1],CCCCNc1ncc(C(=O)N(C)CCCC)c(NC2CCC(O)CC2)n1,5.23,XUYGOTAWDBTFJQ-UHFFFAOYSA-N,,,,CCCCNc1ncc(C(=O)N(C)CCCC)c(NC2CCC(O)CC2)n1,
+[O][C][C][NH2+1][C][C][Branch1][P][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring1][S][O],OC1C[NH2+]CC(OC2OCC(O)C(O)C2O)C1O,5.24,XGWCBUHCPVYINT-UHFFFAOYSA-O,,,,OC1C[NH2+]CC(OC2OCC(O)C(O)C2O)C1O,
+[NH3+1][C][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],5.24,XUIIKFGFIJCVMT-UHFFFAOYSA-N,853.0,"This molecule is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.",CHEMBL42115,,21991.0
+[O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][NH2+1][C][C][Ring1][#Branch1],O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1,5.24,NGOGFTYYXHNFQH-UHFFFAOYSA-O,25271908.0,This molecule is a secondary ammonium ion that is the conjugate acid of fasudil arising from the protonation of the diazepane ring; major species at pH 7.3. It is a conjugate acid of a fasudil.,,O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1,
+[C][NH1+1][Branch1][C][C][C][C][C][N][C][=C][Branch2][Ring1][O][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],C[NH+](C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,5.24,QMGUOJYZJKLOLH-UHFFFAOYSA-O,,,,C[NH+](C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=N],CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21,5.24,NNZDBCPMOOEFTE-UHFFFAOYSA-N,16069302.0,"This molecule is a pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-pyridyl, methyl, and isobutyl groups, respectively. It is functionally related to an alloxanthine.",CHEMBL401874,,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCC(C)C([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O)C(C)C,5.24,VMCRGXYNDQYTLE-UHFFFAOYSA-L,,,,CCC(C)C([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O)C(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][#Branch2][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C,5.24,VGTWBYIUNSJJHM-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C,
+[C][NH1+1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][C],C[NH+](C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,5.24,QKNUBNZRMFTLIJ-UHFFFAOYSA-O,,,,C[NH+](C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][B][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(=O)NC(BO)Cc1ccc(Cl)cc1,5.24,IHDPDSKOXWYMAD-UHFFFAOYSA-N,,,,CC(=O)NC(BO)Cc1ccc(Cl)cc1,
+[C][C][C][C][O][C][=N][C][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][N][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=C][=N][Ring2][Ring1][O],CCCCOc1nc(NCC[NH+]2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1,5.24,UGZWPZWADDDTRN-UHFFFAOYSA-O,,,,CCCCOc1nc(NCC[NH+]2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-])C(C)C,5.24,YETBCCHAEFFFQS-UHFFFAOYSA-M,,,,CC(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-])C(C)C,
+[NH3+1][C][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],[NH3+]CCCCC(NC(=O)OCc1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)NC(CCCC[NH3+])C(O)c1nc2ccccc2o1,5.24,HJDPWVALYXRQIB-UHFFFAOYSA-P,,,,[NH3+]CCCCC(NC(=O)OCc1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)NC(CCCC[NH3+])C(O)c1nc2ccccc2o1,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][N+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[N+](C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.24,AXFKVYLWWDTNJQ-UHFFFAOYSA-N,,,,CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[N+](C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],OCC1OC(NC(=S)N=NCc2ccc(F)cc2)C(O)C(O)C1O,5.24,XCZQAPSQGTUVJP-UHFFFAOYSA-N,,,,OCC1OC(NC(=S)N=NCc2ccc(F)cc2)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][=Branch2][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],O=C([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(C(C(=O)NC3CCCCC3)C3CCCCC3)c2c1,5.24,BGTNSFBYQMPTOK-UHFFFAOYSA-M,,,,O=C([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(C(C(=O)NC3CCCCC3)C3CCCCC3)c2c1,
+[C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1],CC(=O)NCCc1c[nH]cn1,5.24,XJWPISBUKWZALE-UHFFFAOYSA-N,69602.0,This molecule is a member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. It has a role as a human metabolite. It is a member of acetamides and a member of imidazoles. It is functionally related to a histamine.,CHEMBL1230893,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C([O-])c1ccccc1SCc1ccc(Cl)c(Cl)c1,5.24,FKRTWCFFXQWRCJ-UHFFFAOYSA-M,,,,O=C([O-])c1ccccc1SCc1ccc(Cl)c(Cl)c1,
+[C][O][C][=C][C][Branch1][C][Br][=C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][=Ring1][Branch2],COc1cc(Br)cc2cc(C(=O)[O-])oc12,5.24,OEICZFFUNDGUEF-UHFFFAOYSA-M,7016925.0,"cid is 7016925,compound_name is 5-Bromo-7-methoxy-1-benzofuran-2-carboxylate,cid_paras is 7016925,Molecular_Weight is 270.06,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 268.94495,Monoisotopic_Mass is 268.94495,Topological_Polar_Surface_Area is 62.5,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is -1,Complexity is 252,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc(Br)cc2cc(C(=O)[O-])oc12,
+[N][C][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][C][=Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc(Nc2cccc(F)c2)sc1C(=O)c1ccccc1,5.24,CGDCHWZCEONCMK-UHFFFAOYSA-N,,,CHEMBL2377846,,384722.0
+[O][=C][Branch1][C][O-1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCCc1ccccc1,5.24,OBKXEAXTFZPCHS-UHFFFAOYSA-M,22053264.0,This molecule is a carboxylic acid anion obtained by the removal of proton from the carboxy group of 4-phenylbutyric acid. It is a conjugate base of a 4-phenylbutyric acid.,,O=C([O-])CCCc1ccccc1,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCC(=O)[O-],5.24,POULHZVOKOAJMA-UHFFFAOYSA-M,4149208.0,"This molecule is a medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a fatty acid anion 12:0, an omega-methyl fatty acid anion and an omega-methyl-medium-chain fatty acid anion. It is a conjugate base of a dodecanoic acid.",,CCCCCCCCCCCC(=O)[O-],
+[C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][Ring1][O],CCC1CCCCC1(O)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1,5.24,JLRDMSUQFUWACS-UHFFFAOYSA-M,,,,CCC1CCCCC1(O)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1,
+[C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][Ring1][O],CCC1CCCCC1(O)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1,5.24,JLRDMSUQFUWACS-UHFFFAOYSA-M,,,,CCC1CCCCC1(O)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(N)=O,5.24,KPFVUDWCDFTIJE-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(N)=O,
+[N][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring1][#C],Nc1ccc2[nH]c(=O)c3ccccc3c2c1,5.24,YMTIEBMDXHJRKO-UHFFFAOYSA-N,,,CHEMBL225725,,141022.0
+[C][C][O][C][Branch2][Ring2][Branch2][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=C][O],CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,5.24,OXGUCUVFOIWWQJ-UHFFFAOYSA-N,5353915.0,"This molecule is a natural product found in Ardisia paniculata, Rhododendron mariae, and other organisms with data available.",,CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch2][C][C][=C][C][=N][C][Ring1][=Branch1][=O][=C][Ring1][=N],CC(C)(C)c1cccc(C2C=CC=NC2=O)c1,5.24,YSTUQIBJTZKZLZ-UHFFFAOYSA-N,,,,CC(C)(C)c1cccc(C2C=CC=NC2=O)c1,
+[C][C][C][Branch1][C][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C)C(CO)C(O)C(=O)NC1CC1CC(CCc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1,5.24,VMWSGGKBVGSFTQ-UHFFFAOYSA-N,,,,CCC(C)C(CO)C(O)C(=O)NC1CC1CC(CCc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1,
+[O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],Oc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1,5.24,KPDQHNUZQHJLSJ-UHFFFAOYSA-N,10638921.0,"cid is 10638921,compound_name is 3-[2-Phenyl-4-(Pyridin-4-Yl)-1h-Imidazol-5-Yl]phenol,cid_paras is 10638921,Molecular_Weight is 313.4,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 313.121512110,Monoisotopic_Mass is 313.121512110,Topological_Polar_Surface_Area is 61.8,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 392,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL304624,,37717.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,5.24,AJWMXYPQOHMYTI-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,5.24,AJWMXYPQOHMYTI-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][N][=O],CC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cccc(Cl)c1)C(N)=O,5.25,LRFOSVFQTLYKFG-UHFFFAOYSA-P,,,,CC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cccc(Cl)c1)C(N)=O,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(N)=O)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O,5.25,HDYHZDUDJLYIFH-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(N)=O)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)O)C(C)C)C(C)C,5.25,SETPEEDFGWCHTD-UHFFFAOYSA-J,,,,CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)O)C(C)C)C(C)C,
+[C][C][Branch1][C][C][C][Branch2][Branch2][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(C)C)C(C)C)C(C)O)C(=O)NC(CC(=O)[O-])C(=O)[O-],5.25,OIQVYGHHPMYSLD-UHFFFAOYSA-I,,,,CC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(C)C)C(C)C)C(C)O)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][N][C][=C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][O][=C][Ring1][#C],Cc1ccc(NC(=O)C=Cc2ccccc2)cc1C(=O)Nc1cnc2nc(-c3ccccc3)[nH]c2c1,5.25,ZNIFXENZPBLKBE-UHFFFAOYSA-N,,,,Cc1ccc(NC(=O)C=Cc2ccccc2)cc1C(=O)Nc1cnc2nc(-c3ccccc3)[nH]c2c1,
+[C][S+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,5.25,MEFKEPWMEQBLKI-UHFFFAOYSA-O,1079.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL3560400,,
+[C][C][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=N],CCN1CNS(=O)(=O)c2cc(F)ccc21,5.25,MALNTEMXARBOND-UHFFFAOYSA-N,,,CHEMBL411612,,142094.0
+[C][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][N][C][Branch1][C][N][=NH2+1],CCCCC(NC(=O)c1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C=O)CCCNC(N)=[NH2+],5.25,SYXUZVGQAZAZDV-UHFFFAOYSA-Q,,,,CCCCC(NC(=O)c1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C=O)CCCNC(N)=[NH2+],
+[C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][C][C][Branch1][C][C][Branch1][C][C][C],COC(C(=O)NC1Cc2ccccc2C1)C(O)C(O)C(O)CCC(C)(C)C,5.25,KLSMOVWOEGJFIA-UHFFFAOYSA-N,,,,COC(C(=O)NC1Cc2ccccc2C1)C(O)C(O)C(O)CCC(C)(C)C,
+[C][S][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-],5.25,KDAWXICQZHWLCT-UHFFFAOYSA-O,,,,CSCCC(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-],
+[C][C][=C][C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][O][=C][C][=C][Ring2][Ring1][=Branch2][F],Cc1cc(S(=O)(=O)N(Cc2ccc(C[NH3+])cc2)C(C)C(=O)NO)ccc1F,5.25,CWTKLEFNKQTFGU-UHFFFAOYSA-O,,,,Cc1cc(S(=O)(=O)N(Cc2ccc(C[NH3+])cc2)C(C)C(=O)NO)ccc1F,
+[O][=C][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring1][=N][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],O=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=C1Nc2ccccc2C1=O,5.26,IHBOEHLUIBMBMY-UHFFFAOYSA-M,,,,O=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=C1Nc2ccccc2C1=O,
+[C][C][Branch1][C][O][C][N][C][=N][C][=N][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P],CC(O)CNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12,5.26,VBASHTSSQNDDAS-UHFFFAOYSA-N,,,CHEMBL371415,,114429.0
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,5.26,PBLNJFVQMUMOJY-UHFFFAOYSA-N,,,,CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[C][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][O-1][=C][Ring1][#C][Cl],Cc1ccc(F)c(C(=O)C=C(O)C(=O)[O-])c1Cl,5.26,NFGFLNGINMYABA-UHFFFAOYSA-M,,,,Cc1ccc(F)c(C(=O)C=C(O)C(=O)[O-])c1Cl,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(N)=O,5.26,IUNKXFLQAWTRBM-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(N)=O,
+[O][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],O=c1[nH]c2ncccc2c2ccccc12,5.26,YLSBDRGLLZDAKB-UHFFFAOYSA-N,12342815.0,"cid is 12342815,compound_name is Benzo[c][1,8]naphthyridin-6(5h)-One,cid_paras is 12342815,Molecular_Weight is 196.20,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 196.063662883,Monoisotopic_Mass is 196.063662883,Topological_Polar_Surface_Area is 42,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 266,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL110381,,62732.0
+[N][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][=Branch2],Nc1cccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)c1,5.26,MDRSEUSHAKMGJK-UHFFFAOYSA-N,,,CHEMBL3359699,,433193.0
+[C][C][=C][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch1][C][=C][N][=C][S][Ring1][Branch1],Cc1cc(CNC(=O)C2CC(O)CN2C(=O)CC(C)(C)C)ccc1-c1cncs1,5.26,QBAUKFDDQIMOAJ-UHFFFAOYSA-N,,,,Cc1cc(CNC(=O)C2CC(O)CN2C(=O)CC(C)(C)C)ccc1-c1cncs1,
+[C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][P][C][C][Branch1][C][O][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Ring1][=Branch2][C][C][C][Ring1][=N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][=C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)[O-],5.27,IECPWNUMDGFDKC-UHFFFAOYSA-M,3419434.0,"cid is 3419434,compound_name is 2-(16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoate,cid_paras is 3419434,Molecular_Weight is 515.7,XLogP3 is 6.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 515.33726421,Monoisotopic_Mass is 515.33726421,Topological_Polar_Surface_Area is 107,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is -1,Complexity is 988,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 10,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)[O-],
+[C][C][=C][C][O][C][=C][Branch2][Ring2][S][C][NH1+1][Branch1][C][C][C][C][NH1+1][Branch1][C][C][C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring2][Ring2][C][C][=C][Ring2][Ring2][=Branch1][C],Cc1cc2occ(C[NH+](C)CC[NH+](C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C,5.27,JZNXLPPJRFFECJ-UHFFFAOYSA-P,,,,Cc1cc2occ(C[NH+](C)CC[NH+](C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C,
+[C][S][C][C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CSCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,5.27,GSHHUTNBNJGBDE-UHFFFAOYSA-I,,,,CSCCC(NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[C][O][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][C][Ring1][=N][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1],COc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12,5.27,RWIXFHUXVURZCZ-UHFFFAOYSA-N,,,,COc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12,
+[C][C][=C][C][=C][Branch1][S][S][C][=C][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring1][#C],Cc1ccc(Sc2cc(N)nc(N)n2)cc1,5.27,HJJXDVNITYURLZ-UHFFFAOYSA-N,,,CHEMBL578789,,203455.0
+[NH3+1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],[NH3+]C(CC(=O)[O-])C(=O)Nc1ccc(OCc2ccccc2)cc1,5.27,VTMSXGVEMJOFRJ-UHFFFAOYSA-N,,,,[NH3+]C(CC(=O)[O-])C(=O)Nc1ccc(OCc2ccccc2)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)NC(CCC(=O)[O-])C(=O)[O-],5.27,ZLKUDYRDEHKWIN-UHFFFAOYSA-J,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2],CCC(=O)c1ccc(CC)cc1,5.27,VGQRIILEZYZAOE-UHFFFAOYSA-N,583750.0,This molecule is a natural product found in Camellia sinensis with data available.,,CCC(=O)c1ccc(CC)cc1,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,5.27,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][C][C][=C][Branch2][Ring2][#Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][O][N][=Ring2][Ring1][=N],Cc1cc(CC(=O)N2CC(O)CC2C(=O)NCc2ccc(-c3cnco3)cc2)on1,5.27,HFCLIEBJTGJKSV-UHFFFAOYSA-N,102360663.0,"cid is 102360663,compound_name is (2S,4S)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide,cid_paras is 102360663,Molecular_Weight is 410.4,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 410.15901982,Monoisotopic_Mass is 410.15901982,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 612.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cc(CC(=O)N2CC(O)CC2C(=O)NCc2ccc(-c3cnco3)cc2)on1,
+[C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][NH1+1][Ring1][Branch2][C][C][=C][Ring1][#C],COc1ccc(C2C(O)C(O)C(C)[NH+]2C)cc1,5.27,GJZNAEFHIYPPEM-UHFFFAOYSA-O,,,,COc1ccc(C2C(O)C(O)C(C)[NH+]2C)cc1,
+[C][O][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][N][Ring1][#Branch1][C][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][O],COc1cc(-c2ccc3c(c2)OCCN3C)cc(C)c1O,5.27,RZARGVUVKRIAGU-UHFFFAOYSA-N,,,,COc1cc(-c2ccc3c(c2)OCCN3C)cc(C)c1O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,5.27,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,5.27,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)[O-],5.28,LUTDBHBIHHREDC-UHFFFAOYSA-P,,,,[NH3+]CCCCC([NH3+])C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C],CC(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)C,5.28,IAAVGJDWPWQIFT-UHFFFAOYSA-P,,,,CC(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)C,
+[N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N],NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N,5.28,XSDQTOBWRPYKKA-UHFFFAOYSA-O,90659822.0,This molecule is an organic cation obtained by protonation of amiloride. It is a conjugate acid of an amiloride.,,NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N,
+[C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O],CC(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,5.28,MOZUMFSUQQHSCO-UHFFFAOYSA-N,3496440.0,"This molecule is a member of the class of phenols that is 2,4-dinitrophenol which is substituted at position 6 by a 1-(p-chlorophenyl)ethyl group. A metaquinone-8 inhibitor. It has a role as a quinol oxidation site inhibitor. It is a C-nitro compound, a member of phenols and a member of monochlorobenzenes.",,CC(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],5.28,ZBAJHFNGYUVVPZ-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring2][C][C][NH3+1][C][=C][Ring1][=Branch2],Cc1n[nH]cc1-c1ccc(CC[NH3+])cc1,5.28,ILTOXASLQDKYJW-UHFFFAOYSA-O,,,,Cc1n[nH]cc1-c1ccc(CC[NH3+])cc1,
+[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Branch1][O][C][C][NH3+1][C][Branch1][C][Cl][=C][Ring1][N][=C][Ring2][Ring1][Branch1],CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCC[NH3+])c(Cl)c2)c1,5.28,AYKUIRSGEMLIFT-UHFFFAOYSA-O,,,,CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCC[NH3+])c(Cl)c2)c1,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][C],COc1ccc(C=C2C(=O)Nc3ccc(N)cc32)cc1,5.28,DYCBCUFDDRQCID-UHFFFAOYSA-N,,,,COc1ccc(C=C2C(=O)Nc3ccc(N)cc32)cc1,
+[O][C][C][O][C][Branch2][Ring2][Ring1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][C][Branch1][C][O][C][NH2+1][O][C][Ring1][#Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=N][O],OCC1OC(OC2C(CO)OC(OC3C(O)C[NH2+]OC3CO)C(O)C2O)C(O)C(O)C1O,5.28,KEHCQZPQJOMRDX-UHFFFAOYSA-O,,,,OCC1OC(OC2C(CO)OC(OC3C(O)C[NH2+]OC3CO)C(O)C2O)C(O)C(O)C1O,
+[C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][O],CN(C(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NO,5.28,PUYLOEIRYPDFJO-UHFFFAOYSA-N,,,,CN(C(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NO,
+[C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring2][Branch1][C][=C][N][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][=N][Ring2][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring2][Ring2][=Branch2],Cn1c(-c2ccccc2)c(-c2cn(CCC(=O)Nc3ccc(-c4ccccc4)cc3)nn2)c2cc(C(=O)[O-])c(O)cc21,5.28,RATFAFAWIWHLMR-UHFFFAOYSA-M,,,,Cn1c(-c2ccccc2)c(-c2cn(CCC(=O)Nc3ccc(-c4ccccc4)cc3)nn2)c2cc(C(=O)[O-])c(O)cc21,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][S][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)NC(CSCc1cccc([N+](=O)[O-])c1)C(=O)[O-],5.28,OBSYIMVMIJBTMQ-UHFFFAOYSA-L,,,,O=C([O-])C(=O)NC(CSCc1cccc([N+](=O)[O-])c1)C(=O)[O-],
+[O][=C][C][C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=CCC(NC(=O)OC1CCCC1)c1ccccc1,5.28,JHRUSYOIALPZLD-UHFFFAOYSA-N,,,,O=CCC(NC(=O)OC1CCCC1)c1ccccc1,
+[C][O][C][=C][C][Branch1][Branch1][C][=C][C][O][=C][C][=C][Ring1][#Branch2][O],COc1cc(C=CCO)ccc1O,5.28,JMFRWRFFLBVWSI-UHFFFAOYSA-N,9983.0,"This molecule is a natural product found in Asparagus cochinchinensis, Xanthium spinosum, and other organisms with data available.",,COc1cc(C=CCO)ccc1O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-],5.28,HYHWFYSBJDGOHY-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)[O-],5.28,YARBOBGBIYUVQB-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)[O-],
+[C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],Cn1nccc1C(=O)Nc1cccnc1,5.28,LSEUGEFZKAZGSI-UHFFFAOYSA-N,,,CHEMBL1494030,,285062.0
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][C][NH2+1][C][Ring1][#Branch2],O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2,5.29,ZIBMATWHOAGNTR-UHFFFAOYSA-M,,,,O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2,
+[NH3+1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],[NH3+]CCCNc1ccccc1[N+](=O)[O-],5.29,GVGDDEYVTBKACE-UHFFFAOYSA-O,,,,[NH3+]CCCNc1ccccc1[N+](=O)[O-],
+[C][C][C][C][C][C][C][C][N][=C][S][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][N][Ring1][=N][Ring1][#Branch2],CCCCCCCCN=C1SCC2C(O)C(O)C(O)C(O)N12,5.29,HXWFEIXEWVGTGU-UHFFFAOYSA-N,,,,CCCCCCCCN=C1SCC2C(O)C(O)C(O)C(O)N12,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(=O)C(=O)[O-],5.29,KPGXRSRHYNQIFN-UHFFFAOYSA-L,164533.0,"This molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a geroprotector. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).",,O=C([O-])CCC(=O)C(=O)[O-],
+[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CNC(=O)NC(=[NH2+])NCCCC(NC(C)=O)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],5.29,UFMHANUUWPWJKF-UHFFFAOYSA-M,,,,CNC(=O)NC(=[NH2+])NCCCC(NC(C)=O)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][O][C][Branch1][=C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][=O][C][Ring1][P],C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)OC(C)=O)C3,5.29,AWMHMGFGCLBSAY-UHFFFAOYSA-N,26948.0,"This molecule is a natural product found in Ruta montana, Ruta graveolens, and other organisms with data available.",CHEMBL1917738,,
+[C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][Branch1][C][C][Branch1][C][C][C],COC(C(=O)NCCC(c1ccccc1)c1ccco1)C(O)C(O)C(O)C=CC(C)(C)C,5.29,WQHBNFLTBJLEJU-UHFFFAOYSA-N,,,,COC(C(=O)NCCC(c1ccccc1)c1ccco1)C(O)C(O)C(O)C=CC(C)(C)C,
+[O][=C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C(CCc1ccc(-c2ccccc2)cc1)NC1OC(CO)C(O)C(O)C1O,5.29,XZRCMECZAMFZQZ-UHFFFAOYSA-N,,,,O=C(CCc1ccc(-c2ccccc2)cc1)NC1OC(CO)C(O)C(O)C1O,
+[C][C][C][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][P][C],CCC(C)CC=CC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N2CCCC2C(=O)N2CCC(C)CC2C(=O)NC(C)C(=O)N2CCCC2C(=O)OC1C,5.29,SPOKWDHEEUSSPB-UHFFFAOYSA-N,,,,CCC(C)CC=CC(=O)NC(Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N2CCCC2C(=O)N2CCC(C)CC2C(=O)NC(C)C(=O)N2CCCC2C(=O)OC1C,
+[O][=C][NH1][C][=N][C][C][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=N][NH1][C][Ring2][Ring1][C][=Ring1][=C],O=c1[nH]cnc2c(C3OC(CO)C(O)C3O)n[nH]c12,5.3,MTCJZZBQNCXKAP-UHFFFAOYSA-N,,,CHEMBL267525,,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC,5.3,FUSDVOSGGMBSMK-UHFFFAOYSA-N,,,CHEMBL29641,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1][Ring1][N][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1,5.3,QZKOOEFIMWKZPK-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1][Ring1][N][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1,5.3,QZKOOEFIMWKZPK-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1][Ring1][N][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1,5.3,QZKOOEFIMWKZPK-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1][Ring1][N][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1].[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1][Ring1][N][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1.NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1,5.3,FCTJZKPABNGBES-UHFFFAOYSA-R,,,,NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1.NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)nc2c1,
+[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch2][Ring2][O][C][C][=C][C][=C][Branch2][Ring1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Ring1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][=Branch1],CN(C)c1cccc2c(S(=O)(=O)NC(Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)[O-])cccc12,5.3,LUBOPDUYHWABFG-UHFFFAOYSA-M,,,,CN(C)c1cccc2c(S(=O)(=O)NC(Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)[O-])cccc12,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(C)CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(C(=O)NCC(=O)NC(C)C(=O)O)C(C)C,5.3,VMACHGZHSFQYQN-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(C(=O)NCC(=O)NC(C)C(=O)O)C(C)C,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)O)C(C)O,5.3,IZLVHFGFABQDGJ-UHFFFAOYSA-R,,,,CC(C)CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)O)C(C)O,
+[O][=C][NH1][C][=N][C][C][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=N][NH1][C][Ring2][Ring1][C][=Ring1][=C],O=c1[nH]cnc2c(C3OC(CO)C(O)C3O)n[nH]c12,5.3,MTCJZZBQNCXKAP-UHFFFAOYSA-N,,,CHEMBL267525,,
+[C][C][=C][C][Branch1][S][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][P][O],Cc1cc(N=Nc2ccccc2C(=O)[O-])ccc1O,5.3,SBSCJWJICRGLIV-UHFFFAOYSA-M,,,,Cc1cc(N=Nc2ccccc2C(=O)[O-])ccc1O,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][NH1][Ring1][#Branch2],[NH2+]=c1[nH]c(=O)c2[nH]cnc2[nH]1,5.3,UYTPUPDQBNUYGX-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=O)c2[nH]cnc2[nH]1,
+[O][=C][C][=C][N][Branch2][Ring2][=C][C][C][C][Branch1][C][F][C][Branch2][Ring1][S][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][O][C][=Branch1][C][=O][NH1][Ring2][Ring2][C],O=c1ccn(C2CC(F)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1,5.3,GJNIPWYJQUGERM-UHFFFAOYSA-N,10838177.0,"cid is 10838177,compound_name is 1-[(2S,4R,5S)-4-fluoro-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,cid_paras is 10838177,Molecular_Weight is 472.5,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 472.17983545,Monoisotopic_Mass is 472.17983545,Topological_Polar_Surface_Area is 67.9,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 725,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL197951,,
+[C][N][C][=N][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Branch1][N][C][C][O][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1],Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21,5.3,GTVPOLSIJWJJNY-UHFFFAOYSA-N,4592.0,"This molecule is a 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines and a member of ethanolamines.",CHEMBL280074,,
+[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,5.3,KTUFNOKKBVMGRW-UHFFFAOYSA-P,,,,Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)[O-],5.3,KDXKERNSBIXSRK-UHFFFAOYSA-O,5242389.0,"This molecule is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate base of a lysinium(2+). It is a conjugate acid of a lysine.",,[NH3+]CCCCC([NH3+])C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O)C(C)O,5.3,DWMMOIOYBADLGH-UHFFFAOYSA-Q,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O)C(C)O,
+[C][S][C][C][C][Branch2][N][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CS)C(=O)[O-],5.3,KEJUVZFXJRDFKD-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CS)C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][P][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,5.3,XYOSSZYQIWRKBE-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][=N][N][C][=Branch1][C][=O][C][Branch2][#Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NCC(=O)[O-],5.3,CZRIJGCYZURWGG-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NCC(=O)[O-],
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,5.3,LEOSSOWHBSKZSO-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,
+[NH3+1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],[NH3+]Cc1ccc(Cl)cc1,5.3,YMVFJGSXZNNUDW-UHFFFAOYSA-O,,,,[NH3+]Cc1ccc(Cl)cc1,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=Cc1ccccc1,5.3,HUMNYLRZRPPJDN-UHFFFAOYSA-N,240.0,"This molecule appears as a clear colorless to yellow liquid with a bitter almond odor. Flash point near 145 °F. More denser than water and insoluble in water. Hence sinks in water. Vapors are heavier than air. The primary hazard is to the environment. Immediate steps should be taken to limit spread to the environment. Easily penetrates the soil to contaminate groundwater and nearby waterways. Used in flavoring and perfume making., This molecule is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, a plant metabolite, an EC 3.5.5.1 (nitrilase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor., This molecule is an aromatic aldehyde bearing a single formyl group with an almond odor. This molecule can be derived from natural sources and is widely used by the chemical industry in the preparation of various aniline dyes, perfumes, flavorings, and pharmaceuticals., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Xylopia aromatica, and other organisms with data available.",CHEMBL15972,,5799.0
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,5.3,JINJZWSZQKHCIP-UHFFFAOYSA-M,140510627.0,"cid is 140510627,compound_name is (3R,4R)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate,cid_paras is 140510627,Molecular_Weight is 290.25,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 290.08759147,Monoisotopic_Mass is 290.08759147,Topological_Polar_Surface_Area is 159,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1.0,Complexity is 404.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 4.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[O][C][C][NH1+1][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][#Branch2][O],OC1C[NH+]2CCCC(O)C2C1O,5.3,FXUAIOOAOAVCGD-UHFFFAOYSA-O,,,,OC1C[NH+]2CCCC(O)C2C1O,
+[O][C][C][NH2+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][=C][O],OC1C[NH2+]C(Cc2ccccc2)C(O)C1O,5.3,NDQBRGWFAQLRFZ-UHFFFAOYSA-O,,,,OC1C[NH2+]C(Cc2ccccc2)C(O)C1O,
+[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][Ring1][N],c1ccc(-c2ccncn2)cc1,5.3,MKLQPIYLZMLAER-UHFFFAOYSA-N,18923.0,This molecule is a biaryl that is pyrimidine substituted at position 4 by a phenyl group. It is a member of pyrimidines and a biaryl.,CHEMBL1235765,,
+[C][S][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O],CSCCC(NC(=O)CNC(=O)C(C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NCC(=O)O)C(C)O,5.3,LLGDIUVSCUGPJR-UHFFFAOYSA-R,,,,CSCCC(NC(=O)CNC(=O)C(C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NCC(=O)O)C(C)O,
+[C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][#Branch2][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][=C][Ring2][Ring2][#Branch2],CN(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1,5.3,DCJGHBWTJFHQCR-UHFFFAOYSA-O,,,,CN(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1,
+[C][C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][P][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][C][Ring1][#Branch1][=C][Ring1][O],Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1,5.3,HXUZQEYFKAZBPX-UHFFFAOYSA-N,24812719.0,"cid is 24812719,compound_name is 3-(2-Aminoquinazolin-6-Yl)-4-Methyl-1-[3-(Trifluoromethyl)phenyl]pyridin-2(1h)-One,cid_paras is 24812719,Molecular_Weight is 396.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 396.1197956,Monoisotopic_Mass is 396.1197956,Topological_Polar_Surface_Area is 72.1,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 705.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL504805,,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)[O-],5.3,KJZJAZRQDRDNMJ-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)[O-],
+[C][O][C][=C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][N][=O][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][Ring2],COc1cc(CS(C)(=O)=O)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1,5.3,VGYXXQRDIVRILX-UHFFFAOYSA-N,,,,COc1cc(CS(C)(=O)=O)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1,
+[C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C1CCC[NH2+]1)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)[O-])C(C)O,5.3,HAPVOODEIFHXDV-UHFFFAOYSA-M,,,,CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C1CCC[NH2+]1)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)[O-])C(C)O,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][#C][C][C][C][C][C][C][C][Ring1][=Branch1],NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2CC1CCCCC1,5.3,DGENNQRBHYDWGG-UHFFFAOYSA-N,,,CHEMBL1086880,,
+[N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][#C][C][C][C][C][C][C][C][C][Ring1][#Branch1][O],NC(=O)c1cc(N)c2c(c1)nc(NCc1ccccc1Cl)n2CC1CCCCCC1O,5.3,AQAQDMCJHAROPH-UHFFFAOYSA-N,,,,NC(=O)c1cc(N)c2c(c1)nc(NCc1ccccc1Cl)n2CC1CCCCCC1O,
+[O][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch2][N+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][O],O=C(c1cncc(Br)c1)N1CCC([N+]2CCCC2)CC1,5.3,UGLHGCHRGRNTNS-UHFFFAOYSA-N,,,,O=C(c1cncc(Br)c1)N1CCC([N+]2CCCC2)CC1,
+[C][C][C][Branch1][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)[O-])C(C)CC,5.3,JVJGCCBAOOWGEO-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)[O-])C(C)CC,
+[C][O][C][C][C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][S+1][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][C][C],COCCCOc1ccnc(C[S+](O)c2nc3ccccc3[nH]2)c1C,5.3,OVWXVMAHCBACFI-UHFFFAOYSA-N,,,,COCCCOc1ccnc(C[S+](O)c2nc3ccccc3[nH]2)c1C,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CC(=O)CC(=O)[O-],5.3,YNOWULSFLVIUDH-UHFFFAOYSA-N,6991982.0,This molecule is an ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydrocarnitinium.,,C[N+](C)(C)CC(=O)CC(=O)[O-],
+[N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],Nc1ccc(C(=O)[O-])cc1,5.3,ALYNCZNDIQEVRV-UHFFFAOYSA-M,4876.0,"This molecule is an aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid. It has a role as an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is an aromatic amino-acid anion and an aminobenzoate. It is functionally related to a benzoate. It is a conjugate base of a 4-aminobenzoic acid.",,Nc1ccc(C(=O)[O-])cc1,
+[C][C][C][N][C][=N][C][Branch1][C][N][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring2][Ring1][C],CCCNc1nc(N)c(C(O)c2ccc3ccccc3c2)s1,5.3,XHSYKXHATAFNBU-UHFFFAOYSA-N,,,,CCCNc1nc(N)c(C(O)c2ccc3ccccc3c2)s1,
+[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],Nc1ncc2c(n1)-c1ccccc1C(c1ccccc1)C2,5.3,BMOQBIIJPJVMDI-UHFFFAOYSA-N,,,,Nc1ncc2c(n1)-c1ccccc1C(c1ccccc1)C2,
+[C][C][Branch1][C][C][C][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)[O-],5.3,HKJULUKFRSIUHD-UHFFFAOYSA-K,,,,CC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)O)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=Branch2][C][=Branch1][C][=O][N][C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(NC(=O)C(CO)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)[O-])C(C)C)C(C)C)C(C)O)C(C)O)C(C)C,5.3,PGJXFKCUTFIHRO-UHFFFAOYSA-O,,,,CC(NC(=O)C(CO)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)[O-])C(C)C)C(C)C)C(C)O)C(C)O)C(C)C,
+[C][N][C][=N][C][Branch2][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][Ring1][O][=C][Ring1][S],Cn1cnc(-c2nc(=O)c(O)c(C(=O)[O-])[nH]2)c1,5.3,OIINGOWTGWVZNY-UHFFFAOYSA-M,,,,Cn1cnc(-c2nc(=O)c(O)c(C(=O)[O-])[nH]2)c1,
+[C][C][C][C][C][C][C][C][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][NH3+1],CCCCCCCCCc1nc2cc(Cl)ccc2c(=O)n1[NH3+],5.3,PLTFJOYTWYIUIG-UHFFFAOYSA-O,,,,CCCCCCCCCc1nc2cc(Cl)ccc2c(=O)n1[NH3+],
+[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][=Branch1],CC(C)c1ccc(CCC(=O)NC2OC(CO)C(O)C(O)C2O)cc1,5.3,NWYAOCTZMGQXBC-UHFFFAOYSA-N,,,,CC(C)c1ccc(CCC(=O)NC2OC(CO)C(O)C(O)C2O)cc1,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][O][#C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CSCCC([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C)C(C)C,5.3,SXCMUUKWOFPEMC-UHFFFAOYSA-N,,,,CSCCC([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C)C(C)C,
+[C][C][=N][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],Cc1nc(-c2nc3ccc(Cl)cc3[nH]2)c(C)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)[O-],5.3,CTTJHLOYHQRQKO-UHFFFAOYSA-M,,,,Cc1nc(-c2nc3ccc(Cl)cc3[nH]2)c(C)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)[O-],
+[NH3+1][C][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],5.31,XUIIKFGFIJCVMT-UHFFFAOYSA-N,853.0,"This molecule is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.",CHEMBL42115,,21991.0
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][P][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][O][C][Ring2][Ring1][Ring1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(OC2OC(C)C(O)CC2O)C1OC1OC(CO)C(O)C(O)C1O,5.31,DDMFBTJRULCRPB-UHFFFAOYSA-N,,,,COC1OC(CO)C(O)C(OC2OC(C)C(O)CC2O)C1OC1OC(CO)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][Branch1][C][I][=C][Ring1][#C][O],O=C([O-])CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O,5.31,YZQVXOZCPWWABX-UHFFFAOYSA-M,,,,O=C([O-])CCNC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1O,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.31,ZAOFTXKTMNEZHA-UHFFFAOYSA-P,,,,CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(C)O)C(=O)NC(CO)C(=O)[O-],5.31,KIHBVHOCXPETEY-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(C)O)C(=O)NC(CO)C(=O)[O-],
+[C][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][=C][Ring1][#C][=C][S][Ring2][Ring1][Ring2],Cc1nc(-c2ccc(S(=O)(=O)NCCC(C)C)cc2)cs1,5.31,SJDLWXZLGFYUCC-UHFFFAOYSA-N,,,CHEMBL3286496,,
+[C][C][C][Branch2][#C][Ring1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][C][=C][C][C][C][C][Branch2][=Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Branch2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCC=CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCCC[NH3+])NC(C)=O)C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(Cc2c[nH]cn2)C(=O)N1)C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C,5.31,CPGHISIYTGLTJR-UHFFFAOYSA-Q,,,,CCC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCC=CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCCC[NH3+])NC(C)=O)C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(Cc2c[nH]cn2)C(=O)N1)C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][C][C][C][C][C][C][C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],CCCCCCCCCCC1=C(O)C(=O)NC1=O,5.32,LXIDJQZEXUQBGG-UHFFFAOYSA-N,,,,CCCCCCCCCCC1=C(O)C(=O)NC1=O,
+[NH3+1][C][Branch1][=C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1ccc(=O)[nH]c1=O)C(=O)[O-],5.32,FACUYWPMDKTVFU-UHFFFAOYSA-N,25200769.0,This molecule is zwitterionic form of 3-(uracil-1-yl)-L-alanine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-(uracil-1-yl)-L-alanine.,CHEMBL366489,,104202.0
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,5.32,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[NH3+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch1],[NH3+]C1(C(=O)[O-])CC1,5.32,PAJPWUMXBYXFCZ-UHFFFAOYSA-N,6971063.0,"This molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a 1-aminocyclopropanecarboxylate. It is a tautomer of a 1-aminocyclopropanecarboxylic acid., This molecule is a natural product found in Beta vulgaris, Streptomyces, and other organisms with data available.",CHEMBL265325,,
+[C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][N][Ring1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O],CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1cccc(NS(=O)(=O)[O-])c1,5.32,VXWOHWHCMDFHJS-UHFFFAOYSA-L,,,,CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1cccc(NS(=O)(=O)[O-])c1,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(C)CC([NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=O)Cc1ccc(O)cc1)C(C)O)C(C)C,5.32,ZHOWRDJSZJRKJG-UHFFFAOYSA-Q,,,,CC(C)CC([NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=O)Cc1ccc(O)cc1)C(C)O)C(C)C,
+[N][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][=Ring1][S][N],NC(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N,5.32,NYEMVPGQXLAKEH-UHFFFAOYSA-N,,,CHEMBL2377813,,384696.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][=Ring1][S][N],Cc1ccccc1C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N,5.32,MVVLOKWZBCMJJG-UHFFFAOYSA-N,,,CHEMBL2377814,,384697.0
+[O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][#Branch1][N+1][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring2],O=C(c1c2ccccc2cc2ccccc12)N1CCC([N+]2CCCC(C(=O)N3CCOCC3)C2)CC1,5.32,WPUVWTDRLVSGCX-UHFFFAOYSA-N,,,,O=C(c1c2ccccc2cc2ccccc12)N1CCC([N+]2CCCC(C(=O)N3CCOCC3)C2)CC1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,5.32,JXGIYKRRPGCLFV-UHFFFAOYSA-N,46897844.0,This molecule is a member of furans and an aromatic amide.,CHEMBL2311694,,373817.0
+[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][=Branch1][N][O][O][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(-n2oo2)c1,5.32,NJGHAJQMHXTGRW-UHFFFAOYSA-N,,,,O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(-n2oo2)c1,
+[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2],CCNS(=O)(=O)c1ccc2c(c1)CN(C)C(=O)N2,5.32,AUPWODYXIHOKFV-UHFFFAOYSA-N,,,CHEMBL2179383,,367309.0
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)C(=O)[O-],5.32,BJEPYKJPYRNKOW-UHFFFAOYSA-L,160434.0,This molecule is a C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and a malate. It is functionally related to a succinate(2-). It is a conjugate base of a malic acid.,,O=C([O-])CC(O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][=N][Ring1][Branch2],O=C([O-])Cc1cc(=O)oc2c(O)c(O)ccc12,5.32,LNRFNPKOQGRTFS-UHFFFAOYSA-M,6983796.0,"cid is 6983796,compound_name is 2-(7,8-Dihydroxy-2-oxochromen-4-yl)acetate,cid_paras is 6983796,Molecular_Weight is 235.17,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 1,Exact_Mass is 235.02426294,Monoisotopic_Mass is 235.02426294,Topological_Polar_Surface_Area is 107,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is -1,Complexity is 369,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])Cc1cc(=O)oc2c(O)c(O)ccc12,
+[NH3+1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-],5.32,QIVBCDIJIAJPQS-UHFFFAOYSA-N,1148.0,"This molecule is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.",CHEMBL484901,,190578.0
+[NH3+1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-],5.32,QIVBCDIJIAJPQS-UHFFFAOYSA-N,1148.0,"This molecule is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.",CHEMBL484901,,190578.0
+[C][C][C][C][C][C][S][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CCCCCCSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],5.33,HXJDWCWJDCOHDG-UHFFFAOYSA-M,,,,CCCCCCSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],
+[C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Ring1][#C][C],CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,5.33,RBQOQRRFDPXAGN-UHFFFAOYSA-N,4938.0,This molecule is an oxopurine.,CHEMBL1079905,,
+[C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O-1],CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)CC(=O)[O-],5.33,MMWLSMCDYWODRU-UHFFFAOYSA-L,,,,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)CC(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],CCCCCCCCCCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1,5.33,KGRSUMUKTYCXCP-UHFFFAOYSA-N,,,,CCCCCCCCCCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1,
+[O][=C][Branch2][Ring2][Ring2][N][C][C][=C][C][O][C][Branch2][Ring1][C][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=Branch2][C][Branch1][C][O][C][Ring1][#C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][C][O][=C][Ring1][#Branch2][O],O=C(NCC=CC1OC(n2cnc(C(F)(F)F)c2)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,5.33,VZQNYKXXPHSQLJ-UHFFFAOYSA-N,,,,O=C(NCC=CC1OC(n2cnc(C(F)(F)F)c2)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,
+[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],[NH3+]C(CO)C(=O)[O-],5.33,MTCFGRXMJLQNBG-UHFFFAOYSA-N,6857552.0,"This molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of serine. It is a tautomer of a serine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,[NH3+]C(CO)C(=O)[O-],
+[NH3+1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-],5.33,QIVBCDIJIAJPQS-UHFFFAOYSA-N,1148.0,"This molecule is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.",CHEMBL484901,,190578.0
+[C][C][NH2+1][C][C][=Branch1][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O],CC[NH2+]C1C(=N)N(Cc2ccccc2)C(=O)NC1=O,5.33,IIJHADCZWHUTQQ-UHFFFAOYSA-O,,,,CC[NH2+]C1C(=N)N(Cc2ccccc2)C(=O)NC1=O,
+[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring1][C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2],Cc1ccc(C(=O)[O-])c(Nc2c(C)cccc2C(=O)[O-])c1,5.33,AQDGEUMMMQRBPR-UHFFFAOYSA-L,,,,Cc1ccc(C(=O)[O-])c(Nc2c(C)cccc2C(=O)[O-])c1,
+[O][=C][NH1][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O],O=c1[nH]cnc2scc(-c3ccccc3)c12,5.33,OLGMRBGIXZANNV-UHFFFAOYSA-N,,,CHEMBL1369722,,253226.0
+[C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][C][=N][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][Branch2],Cc1cccnc1-n1nc(-c2ccccc2)nc1C1C=NC(=O)C(Cl)=C1,5.33,UQXFHNNMWWFSRV-UHFFFAOYSA-N,,,,Cc1cccnc1-n1nc(-c2ccccc2)nc1C1C=NC(=O)C(Cl)=C1,
+[C][C][Branch1][C][O][C][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(O)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-],5.34,XJWAQDSZHOYMMW-UHFFFAOYSA-N,,,,CC(O)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[O][=C][Branch1][Ring1][N][O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C(NO)NC(Cc1ccccc1)C(=O)[O-],5.34,IOFPEOPOAMOMBE-UHFFFAOYSA-M,20230815.0,"cid is 20230815,compound_name is Benzyl-3-hydroxy-ureido-acetate,cid_paras is 20230815,Molecular_Weight is 223.21,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 223.07188184,Monoisotopic_Mass is 223.07188184,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is -1,Complexity is 246.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NO)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(C)C)C(C)O)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,5.34,TVBVLFBAWBXUER-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(C)C)C(C)O)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,
+[O][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C(NC(=O)c1ccccc1)NC1OC(CO)C(O)C(O)C1O,5.34,JSBCZGSPFATCOV-UHFFFAOYSA-N,3504708.0,"cid is 3504708,compound_name is N-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide,cid_paras is 3504708,Molecular_Weight is 326.30,XLogP3 is -0.8,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 326.11140092,Monoisotopic_Mass is 326.11140092,Topological_Polar_Surface_Area is 148,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 427,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NC(=O)c1ccccc1)NC1OC(CO)C(O)C(O)C1O,
+[O][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C(NC(=O)c1ccccc1)NC1OC(CO)C(O)C(O)C1O,5.34,JSBCZGSPFATCOV-UHFFFAOYSA-N,3504708.0,"cid is 3504708,compound_name is N-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide,cid_paras is 3504708,Molecular_Weight is 326.30,XLogP3 is -0.8,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 326.11140092,Monoisotopic_Mass is 326.11140092,Topological_Polar_Surface_Area is 148,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 427,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NC(=O)c1ccccc1)NC1OC(CO)C(O)C(O)C1O,
+[F][C][Branch1][C][F][Branch2][Ring2][Ring1][C][N][C][=N][C][=C][C][O][C][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][=N][C][Ring2][Ring1][Branch1][=Ring1][P][C][C][C][C][C][NH2+1][Ring1][=Branch1],FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCC[NH2+]1,5.34,VYJOAYZRCNHDNG-UHFFFAOYSA-O,,,,FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCC[NH2+]1,
+[O][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C(NC(=O)c1ccccc1)NC1OC(CO)C(O)C(O)C1O,5.34,JSBCZGSPFATCOV-UHFFFAOYSA-N,3504708.0,"cid is 3504708,compound_name is N-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide,cid_paras is 3504708,Molecular_Weight is 326.30,XLogP3 is -0.8,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 326.11140092,Monoisotopic_Mass is 326.11140092,Topological_Polar_Surface_Area is 148,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 427,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NC(=O)c1ccccc1)NC1OC(CO)C(O)C(O)C1O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],NS(=O)(=O)C1OC(CO)C(O)C(O)C1O,5.34,OQMMAWGZUDHRTA-UHFFFAOYSA-N,,,,NS(=O)(=O)C1OC(CO)C(O)C(O)C1O,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=S(=O)([O-])OC1C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-],5.34,NBTMNFYXJYCQHQ-UHFFFAOYSA-H,,,,O=S(=O)([O-])OC1C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-],
+[C][N][C][Branch1][C][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],Cn1c(N)nc2ccccc21,5.34,XDFZKQJLNGNJAN-UHFFFAOYSA-N,74187.0,This molecule is a member of benzimidazoles.,CHEMBL1232570,,228873.0
+[C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][C][=C][Ring1][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#Branch2],Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1,5.34,QNAZTOHXCZPOSA-UHFFFAOYSA-M,,,,Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1,
+[O][=C][N][=C][NH1][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],O=c1nc[nH]c2nc[nH]c12,5.34,FDGQSTZJBFJUBT-UHFFFAOYSA-N,135398638.0,This molecule is a purine and a reaction intermediate in the metabolism of adenosine and in the formation of nucleic acids by the salvage pathway.,CHEMBL1427,,
+[O][=C][Branch2][Ring1][#C][C][C][C][N+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][O],O=C(CCC[N+](Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)NO,5.34,BKTXGBUTPJCSAN-UHFFFAOYSA-N,,,,O=C(CCC[N+](Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)NO,
+[O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][Ring1][=Branch2],O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12,5.34,ZVOLCUVKHLEPEV-UHFFFAOYSA-N,5281680.0,"This molecule is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a member of flavonols and a hexahydroxyflavone. It is functionally related to a quercetin.",CHEMBL413552,,35174.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=N][C][C][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(C=N)CCC(N)=O,5.34,KWWXATSZVNLQDH-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(C=N)CCC(N)=O,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=N][C][=Branch1][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],COc1cccc(-c2cccc(C3CC3C3=NC(=N)N(C)C(=O)C3)c2)c1,5.34,FVLYUMIFPPUTPF-UHFFFAOYSA-N,,,,COc1cccc(-c2cccc(C3CC3C3=NC(=N)N(C)C(=O)C3)c2)c1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][O][C][Branch1][Ring1][C][O][C][Branch2][#Branch2][Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Branch2][=C][O][C][O][C][Branch2][Ring2][=C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][Branch2][Ring2][=N][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][Ring2][Branch1][N][O][C][Branch1][C][O][C][Ring2][=Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring2][#Branch1][=N][O],CC(=O)NC1C(NC(=O)CC([NH3+])C(=O)[O-])OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C1O,5.34,UPORYLBXQJDYFC-UHFFFAOYSA-N,45266709.0,This molecule is zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine. It is a tautomer of a N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn.,,CC(=O)NC1C(NC(=O)CC([NH3+])C(=O)[O-])OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)s1,5.34,IXCUPGWXLSPDDS-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)s1,
+[O][=C][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][C][Ring1][=C][Branch1][C][Cl][C][Ring1][#Branch1][Branch1][C][Cl][C][Ring1][P][Ring1][=C][Cl],O=C1C2(Cl)C3C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,5.34,JJRPRWNOWWPIIT-UHFFFAOYSA-N,,,,O=C1C2(Cl)C3C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,
+[C][O][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][C][C][=N][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC,5.34,SQQAPOSROFWHIB-UHFFFAOYSA-N,,,CHEMBL479079,,
+[O][=C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2],O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1,5.35,ZLAKCKVFSRSENR-UHFFFAOYSA-N,,,CHEMBL270527,,
+[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring2][Ring2][=O],CNC(=O)NC(=[NH2+])NCCCC1NC(=O)C(C)NC(=O)CC(C(=O)[O-])NC(=O)CC(C(=O)[O-])NC(=O)C(Cc2ccccc2)N(C)C1=O,5.35,UHBHXSDKGLPPGO-UHFFFAOYSA-M,,,,CNC(=O)NC(=[NH2+])NCCCC1NC(=O)C(C)NC(=O)CC(C(=O)[O-])NC(=O)CC(C(=O)[O-])NC(=O)C(Cc2ccccc2)N(C)C1=O,
+[O][=C][Branch1][C][O-1][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C([O-])c1ccnc(C(=O)[O-])c1,5.35,MJIVRKPEXXHNJT-UHFFFAOYSA-L,6950550.0,This molecule is a pyridinedicarboxylate. It is a conjugate base of a lutidinate(1-).,,O=C([O-])c1ccnc(C(=O)[O-])c1,
+[C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O],CCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(N)=O)C(=O)O,5.35,OMEWNQRLXIJSNK-UHFFFAOYSA-P,,,,CCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCC(N)=O)C(=O)O,
+[C][S][C][C][C][Branch2][=N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],5.35,IKSYFMJPORWYHM-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Cc1ccc(F)cc1-c1nc2n[nH]c(N)c2c2ccccc12,5.35,GSBXGFFLPMEZST-UHFFFAOYSA-N,,,,Cc1ccc(F)cc1-c1nc2n[nH]c(N)c2c2ccccc12,
+[NH3+1][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],[NH3+]CCOC(=O)Cc1cccc2ccccc12,5.35,PDCSQCHNOPNJMK-UHFFFAOYSA-O,,,,[NH3+]CCOC(=O)Cc1cccc2ccccc12,
+[O][=C][Branch2][Ring1][N][C][=C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][C][=C][Ring1][#C][N][C][C][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],O=C(C=CC1=CN(C2OC(CO)C(O)C2O)CC=C1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,5.35,BXXINLFUZIYBHE-UHFFFAOYSA-N,,,,O=C(C=CC1=CN(C2OC(CO)C(O)C2O)CC=C1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,
+[C][C][=Branch1][C][=O][O][C][C][O][C][Branch2][Ring2][N][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring2][=Branch1][O][C][Branch1][C][C][=O],CC(=O)OCC1OC(OC2C(COC(C)=O)OC(S(N)(=O)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,5.35,PRBMNHXZLHBQIF-UHFFFAOYSA-N,,,,CC(=O)OCC1OC(OC2C(COC(C)=O)OC(S(N)(=O)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,
+[C][C][C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][=C][C][=C][Branch1][=C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)[O-])cc1)c1nc2ccccc2o1,5.35,MMVUCPZZXMPIPE-UHFFFAOYSA-M,,,,CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)[O-])cc1)c1nc2ccccc2o1,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,5.35,RBNFSBNVUUGLRG-UHFFFAOYSA-O,,,,CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,
+[N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=C][I],Nc1c(I)c(C(=O)[O-])c(I)c(C(=O)[O-])c1I,5.35,JEZJSNULLBSYHV-UHFFFAOYSA-L,,,,Nc1c(I)c(C(=O)[O-])c(I)c(C(=O)[O-])c1I,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CO)C(=O)NCC(=O)[O-],5.35,QKPBWPVVEUXPQF-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CO)C(=O)NCC(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)O,5.35,FJGDWHOYHQTLHI-UHFFFAOYSA-L,,,,CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)O)C(C)O)C(=O)[O-],5.35,HIQQHYBKVFPIHT-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)O)C(C)O)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC(NC(=O)C(CCC(N)=O)NC(=O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)C(=O)NC(CO)C(N)=O,5.35,SYRMGDYBPGDLAE-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC(NC(=O)C(CCC(N)=O)NC(=O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)C(=O)NC(CO)C(N)=O,
+[C][C][C][N][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P][O][C][Ring2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],CC1CN(C(C)C(=O)[O-])C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2OC1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,5.35,XAEPMFMCFFIZDH-UHFFFAOYSA-M,,,,CC1CN(C(C)C(=O)[O-])C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2OC1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,
+[C][C][C][C][C][C][=C][C][C][=C][C][C][=C][C][C][=C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-],5.36,YZXBAPSDXZZRGB-UHFFFAOYSA-M,5460265.0,"This molecule is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. It has a role as a human metabolite. It is an icosanoid anion, an icosatetraenoate and a long-chain fatty acid anion. It is functionally related to an 11-HPETE(1-). It is a conjugate base of an arachidonic acid.",,CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)C,5.36,RKPHZQMWCSLXEH-UHFFFAOYSA-M,,,,CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)C,
+[C][C][C][C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O,5.36,PDRGHUMCVRDZLQ-UHFFFAOYSA-N,,,,CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O,
+[C][C][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][O-1],CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1C(=O)[O-],5.36,UKNZREOUDLFUFF-UHFFFAOYSA-M,,,,CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][C][NH3+1][C][=C][Ring1][=Branch2],NS(=O)(=O)c1ccc(CC[NH3+])cc1,5.36,FXNSVEQMUYPYJS-UHFFFAOYSA-O,,,,NS(=O)(=O)c1ccc(CC[NH3+])cc1,
+[NH3+1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C=O)CC(=O)[O-],5.36,RGRNZHFOGCJHAP-UHFFFAOYSA-M,,,,[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C=O)CC(=O)[O-],
+[O][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C(NC(=O)c1ccc(Cl)cc1)NC1OC(CO)C(O)C(O)C1O,5.36,YTUMHTAWGXUOIS-UHFFFAOYSA-N,,,,O=C(NC(=O)c1ccc(Cl)cc1)NC1OC(CO)C(O)C(O)C1O,
+[C][C][C][=C][C][Branch2][=Branch1][C][C][C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O][C][C][Ring2][Ring2][=C],CC1C=CC(CC(NC(=O)C(C)NC(=O)C2CCCN2C(=O)C2CC3CCCCC3N2C(=O)C([NH3+])CC=CNC(N)=[NH2+])C(=O)O)CC1,5.36,IUZQMFUWCFVAFP-UHFFFAOYSA-P,,,,CC1C=CC(CC(NC(=O)C(C)NC(=O)C2CCCN2C(=O)C2CC3CCCCC3N2C(=O)C([NH3+])CC=CNC(N)=[NH2+])C(=O)O)CC1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][Ring1][P][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1nc(NCc1ccc3ccccc3n1)n2C1OC(CO)C(O)C1O,5.36,NAHSCHKAPXMNFP-UHFFFAOYSA-N,,,,Nc1ncnc2c1nc(NCc1ccc3ccccc3n1)n2C1OC(CO)C(O)C1O,
+[C][C][C][C][C][Branch2][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][#Branch2],CC1CCC(c2ccccc2-c2cc(-c3ccccc3)sc2C(=O)[O-])CC1,5.36,XAWPFEPCAOCGHU-UHFFFAOYSA-M,,,,CC1CCC(c2ccccc2-c2cc(-c3ccccc3)sc2C(=O)[O-])CC1,
+[C][C][O][C][Branch2][Ring2][Ring2][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=N][O],CC1OC(OC2=C(O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)C(O)C(O)C1O,5.36,LPHKFVTVIMWACB-UHFFFAOYSA-N,,,,CC1OC(OC2=C(O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)C(O)C(O)C1O,
+[C][N][C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][N][C][Ring2][Ring1][Ring2][=O],CN1Cc2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O,5.36,MUQCGKPYCUDNMX-UHFFFAOYSA-N,,,CHEMBL2179384,,367310.0
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C],NC(=[NH2+])c1ccc(NC(=O)Nc2cccc(C[NH3+])c2)cc1,5.36,LNSAAROLFORION-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(NC(=O)Nc2cccc(C[NH3+])c2)cc1,
+[C][C][=C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][NH3+1][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][Ring1][#C],CC=C1C2C=C(C)CC1([NH3+])c1ccc(=O)[nH]c1C2,5.37,ZRJBHWIHUMBLCN-UHFFFAOYSA-O,1750984.0,This molecule is a primary ammonium ion that is the conjugate acid of huperzine A resulting from the protonation of the primary amino group; major species at pH 7.3. It is a conjugate acid of a huperzine A.,,CC=C1C2C=C(C)CC1([NH3+])c1ccc(=O)[nH]c1C2,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][=N][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,5.37,CBVCZFGXHXORBI-UHFFFAOYSA-P,,,,CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[C][O][C][C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][=C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][O][Ring1][#C][S][C][Ring2][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],COCCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)SC1=Nc1ccccc1,5.37,BLYOIVXXTIAFFL-UHFFFAOYSA-M,,,,COCCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)SC1=Nc1ccccc1,
+[C][S][C][C][C][Branch2][O][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][C][N][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCCNC(C)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(C=O)Cc1ccccc1,5.37,VUUKQGBDIPKRSR-UHFFFAOYSA-R,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCCNC(C)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(C=O)Cc1ccccc1,
+[NH3+1][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],[NH3+]Cc1ccc([N+](=O)[O-])cc1,5.37,ODVBBZFQPGORMJ-UHFFFAOYSA-O,6994533.0,"cid is 6994533,compound_name is (4-Nitrophenyl)methylazanium,cid_paras is 6994533,Molecular_Weight is 153.16,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 153.066402534,Monoisotopic_Mass is 153.066402534,Topological_Polar_Surface_Area is 73.5,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 1,Complexity is 136,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]Cc1ccc([N+](=O)[O-])cc1,
+[C][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(NC(=O)C(CC(C)C)NC(=O)C(CC=CCC(C)C)C(C)C)C(O)C(=O)NCC(=O)NC(C(=O)[O-])c1ccccc1,5.37,LSSRAFRAJGBPHH-UHFFFAOYSA-M,,,,CCCC(NC(=O)C(CC(C)C)NC(=O)C(CC=CCC(C)C)C(C)C)C(O)C(=O)NCC(=O)NC(C(=O)[O-])c1ccccc1,
+[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CNC(=O)NC(=[NH2+])NCCCC(NC(=O)C(C)NC(C)=O)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],5.37,SJHMDURLSNWSOY-UHFFFAOYSA-M,,,,CNC(=O)NC(=[NH2+])NCCCC(NC(=O)C(C)NC(C)=O)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)[O-])C(C)O)C(C)O,5.37,NGRZMPLDSRJMCV-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)[O-])C(C)O)C(C)O,
+[C][C][=N][N][=C][Branch2][Ring1][=C][C][NH2+1][C][C][NH1+1][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][O][S][Ring2][Ring1][Branch2],Cc1nnc(C[NH2+]CC[NH+]2C(O)c3cccc4cccc(c34)C2O)s1,5.37,LDFYZAPDAOGNAH-UHFFFAOYSA-P,,,,Cc1nnc(C[NH2+]CC[NH+]2C(O)c3cccc4cccc(c34)C2O)s1,
+[C][#C][C][=C][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][C][=O],C#Cc1cn(C2OC(CO)C(O)C(O)C2O)c(=O)[nH]c1=O,5.37,DSYJZEAWLKMMLW-UHFFFAOYSA-N,,,,C#Cc1cn(C2OC(CO)C(O)C(O)C2O)c(=O)[nH]c1=O,
+[C][C][=C][Branch2][Ring1][P][S][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][NH2+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#C][=O],CC1=C(SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(O)[NH2+]CC(=O)[O-])C(=O)c2ccccc2C1=O,5.37,KXXBZTDGECPWRB-UHFFFAOYSA-N,,,,CC1=C(SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(O)[NH2+]CC(=O)[O-])C(=O)c2ccccc2C1=O,
+[N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C],NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,5.37,UDVQRJLYGKWBNC-UHFFFAOYSA-N,,,,NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,
+[N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C],NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,5.37,BWUMTQDDQNAIOE-UHFFFAOYSA-O,,,,NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],Oc1ccccc1O,5.37,YCIMNLLNPGFGHC-UHFFFAOYSA-N,289.0,"Solid; white; odorless. Sinks and mixes with water. (USCG, 1999), This molecule is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-)., Exposure to catechol may occur during its manufacture and use. Skin contact with catechol causes eczematous dermatitis in humans. In humans, absorption through the skin results in an illness resembling that induced by phenol, except convulsions are more pronounced. Large doses of catechol can cause depression of the central nervous system (CNS) and a prolonged rise of blood pressure in animals. Due to the lack of information regarding the duration of exposure in the above studies, it is not clear whether these health effects were observed following acute (short-term) or chronic (long-term) exposure. Tumors in the glandular stomach were observed in orally exposed rats. The International Agency for Research on Cancer (IARC) has classified catechol as a Group 2B, possible human carcinogen. EPA has not classified catechol with respect to potential carcinogenicity., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Populus tremula, Aloe ferox, and other organisms with data available., This molecule is a benzenediol, with formula C6H4(OH)2. It was first prepared in 1839 by H. Reinsch by distilling catechin (the juice of Mimosa catechu). This colourless compound occurs naturally, but about 20000 tons are manufactured each year, mainly as precursors to pesticides, flavors, and fragrances. Its sulfonic acid is often present in the urine of many mammals. Small amounts of catechol occur naturally in fruits and vegetables, along with the enzyme polyphenol oxidase. Upon mixing the enzyme with the substrate and exposure to oxygen (as when a potato or apple is cut), the colorless catechol oxidizes to reddish-brown benzoquinone derivatives. The enzyme is inactivated by adding an acid, such as lemon juice, or by refrigeration. Excluding oxygen also prevents the browning reaction. Catechol melts at 28 oC and boils at 250 oC. It is employed in medicine as an expectorant. The dimethyl ether or veratrol is also used in medicine. Many other pyrocatechin derivatives have been suggested for therapeutic application.",CHEMBL280998,,
+[C][C][Branch2][Ring1][Ring1][N][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][O-1],CC(N=Cc1ccc(C(N)=[NH2+])cc1O)C(=O)[O-],5.38,KTZKABOUAHWHJS-UHFFFAOYSA-N,,,,CC(N=Cc1ccc(C(N)=[NH2+])cc1O)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccccc1)C(=O)[O-],5.38,VGGGPCQERPFHOB-UHFFFAOYSA-N,3238.0,This molecule is a peptide.,CHEMBL1161364,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Ring1][=Branch2],O=C([O-])C=Cc1ccc(B(O)O)cc1,5.38,IEMLKNHGGSYOMP-UHFFFAOYSA-M,,,,O=C([O-])C=Cc1ccc(B(O)O)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-],5.38,WUDUBJRKXIMUCO-UHFFFAOYSA-H,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-],
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][P][C][C][Branch1][C][NH3+1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][S][O],Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,5.38,LMXOHSDXUQEUSF-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][S][C][C][C][Branch2][=N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],5.38,IKSYFMJPORWYHM-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(C)[NH3+])C(C)O)C(C)C,5.38,MOVYQXAYAYNPJG-UHFFFAOYSA-R,,,,CC(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(C)[NH3+])C(C)O)C(C)C,
+[N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1],Nc1ncccc1NCc1cc(-c2ccc3cc[nH]c3c2)ccc1OCc1ccccn1,5.38,KMBPJSHPAXOXBT-UHFFFAOYSA-N,11633167.0,"cid is 11633167,compound_name is N~3~-[5-(1h-Indol-6-Yl)-2-(Pyridin-2-Ylmethoxy)benzyl]pyridine-2,3-Diamine,cid_paras is 11633167,Molecular_Weight is 421.5,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 421.19026037,Monoisotopic_Mass is 421.19026037,Topological_Polar_Surface_Area is 88.8,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 576,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL220428,,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCC(=O)[O-],5.38,POULHZVOKOAJMA-UHFFFAOYSA-M,4149208.0,"This molecule is a medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a fatty acid anion 12:0, an omega-methyl fatty acid anion and an omega-methyl-medium-chain fatty acid anion. It is a conjugate base of a dodecanoic acid.",,CCCCCCCCCCCC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C([O-])c1ccnc(C(=O)[O-])c1,5.38,MJIVRKPEXXHNJT-UHFFFAOYSA-L,6950550.0,This molecule is a pyridinedicarboxylate. It is a conjugate base of a lutidinate(1-).,,O=C([O-])c1ccnc(C(=O)[O-])c1,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=C][N][=C][Branch1][C][N][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][=N][Ring1][S][=C][Ring2][Ring1][=Branch1],COc1cccc(-c2cnc(N)c(N3CCC(C(=O)[O-])CC3)n2)c1,5.38,DXJSLXVHZRWEMR-UHFFFAOYSA-M,,,,COc1cccc(-c2cnc(N)c(N3CCC(C(=O)[O-])CC3)n2)c1,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccccc1)Nc1ccccc1,5.38,GWEHVDNNLFDJLR-UHFFFAOYSA-N,7595.0,"This molecule is an off-white powder. (NTP, 1992)",CHEMBL354676,,
+[C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(NC(=O)C([NH3+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)C,5.38,HJSATCLBVBEHFM-UHFFFAOYSA-P,,,,CC(NC(=O)C([NH3+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)C,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(N)=O,5.38,WPJUZJCJFVKSTD-UHFFFAOYSA-P,,,,NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(N)=O,
+[C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring2][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][Ring1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],COC1OC(C(=O)[O-])C(OC2OC(CO)C(O)C(OS(=O)(=O)[O-])C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],5.38,IPCMERXSNWOCQG-UHFFFAOYSA-J,,,,COC1OC(C(=O)[O-])C(OC2OC(CO)C(O)C(OS(=O)(=O)[O-])C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+])C(N)=O,5.38,OCDXECTZKKZXCS-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+])C(N)=O,
+[C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH1][N][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][C][=C][Ring2][Ring1][=Branch1],CCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1,5.38,ISXAVIPPPMJTPN-UHFFFAOYSA-N,,,CHEMBL2333445,,379381.0
+[C][C][Branch1][C][C][N][=C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],CC1(C)N=C2NC(=[NH2+])NC(=O)C2N=C1C(=O)NCC(=O)NCCS(=O)(=O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,5.38,OWIUQJZDWYHAQK-UHFFFAOYSA-O,,,,CC1(C)N=C2NC(=[NH2+])NC(=O)C2N=C1C(=O)NCC(=O)NCCS(=O)(=O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[C][=C][C][=C][Branch2][Ring1][C][O][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],c1ccc(OCCSc2nc3ccccc3[nH]2)cc1,5.38,UEYUFQWEHMSHIX-UHFFFAOYSA-N,,,CHEMBL1563710,,302750.0
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][Ring1][=Branch2][=C][Ring1][=N],COC(=O)c1ccc2nc(NC(C)=O)sc2c1,5.38,SJYCCQFFJCNNSS-UHFFFAOYSA-N,4416330.0,"CID is 4416330,compound_name is Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate,cid_paras is 4416330,Molecular_Weight is 250.28,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 250.04121336,Monoisotopic_Mass is 250.04121336,Topological_Polar_Surface_Area is 96.5,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 324.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2418960,,391628.0
+[C][O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][P][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][O][C][C][C][NH3+1][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][N],COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1,5.38,TUABKEMVLJKHPG-UHFFFAOYSA-O,,,,COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1,
+[C][O][C][C][#C][C][C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][=C][C][=Branch1][C][=O][O-1],COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)[O-],5.39,QJKGJGURDPRKGW-UHFFFAOYSA-M,,,,COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)[O-],
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1],[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCCNc1ccncc1,5.39,GEIDRYBJURDUSW-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCCNc1ccncc1,
+[C][#C][C][C][C][N][C][Branch1][S][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][C][F][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch1],C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21,5.39,RMOYVWKKOKERSW-UHFFFAOYSA-N,,,CHEMBL326082,,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C([O-])Cc1ccc(O)c(Cl)c1,5.39,IYTUKSIOQKTZEG-UHFFFAOYSA-M,6951547.0,"cid is 6951547,compound_name is 3-Chloro-4-hydroxyphenylacetate,cid_paras is 6951547,Molecular_Weight is 185.58,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 185.0005467,Monoisotopic_Mass is 185.0005467,Topological_Polar_Surface_Area is 60.4,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 166,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])Cc1ccc(O)c(Cl)c1,
+[C][S][C][C][C][Branch2][=N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],5.39,IKSYFMJPORWYHM-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)C(=O)NC(Cc1ccc(F)cc1)C(N)=O,5.39,KPJZLROHGAJEAN-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)C(=O)NC(Cc1ccc(F)cc1)C(N)=O,
+[C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][O][C][=Branch1][C][=O][O-1],CN(CC(N)=O)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)[O-],5.39,IKAWXRIWROBKBL-UHFFFAOYSA-M,,,,CN(CC(N)=O)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)[O-],
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N],Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)CC1CCN(C(=O)OC(C)(C)C)CC1,5.39,CHEKEDNUVFBGCF-UHFFFAOYSA-N,,,,Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)CC1CCN(C(=O)OC(C)(C)C)CC1,
+[C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Branch1][C][I][C][Ring1][#C][=O],COC(=O)CCNC(=O)C1C=C(c2ccc(F)cc2F)C=C(I)C1=O,5.39,UUNPOKAYMXWGED-UHFFFAOYSA-N,,,,COC(=O)CCNC(=O)C1C=C(c2ccc(F)cc2F)C=C(I)C1=O,
+[C][C][Branch1][O][C][O][C][=Branch1][C][=O][N][C][C][NH3+1][Branch2][Ring1][N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][N][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][SH1+1][=Branch1][C][=O][O-1],CC(COC(=O)NCC[NH3+])(C(Nc1c(CO)cc2ccccn12)C(=O)[O-])[SH+](=O)[O-],5.39,UKWJEHFJNUHMAN-UHFFFAOYSA-N,,,,CC(COC(=O)NCC[NH3+])(C(Nc1c(CO)cc2ccccn12)C(=O)[O-])[SH+](=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],NS(=O)(=O)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,5.39,DDOHHRUODNXYAC-UHFFFAOYSA-N,,,,NS(=O)(=O)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,
+[O][=C][Branch2][Branch1][O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])OCc1ccccc1,5.39,NYJFXELTSYMIOY-UHFFFAOYSA-M,,,,O=C(NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])OCc1ccccc1,
+[O][N][C][C][=C][C][=C][Ring1][=Branch1][S],ON1CC=CC=C1S,5.39,XZDWRPGRZYONED-UHFFFAOYSA-N,,,,ON1CC=CC=C1S,
+[C][=C][Branch1][C][C][C][Branch2][#Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],C=C(C)C(NC(=O)C1C=CCN1C(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CO)C(C)CC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(C(=O)[O-])C(C)O)C(C)O,5.39,RDQGRINAPBFWOM-UHFFFAOYSA-N,,,,C=C(C)C(NC(=O)C1C=CCN1C(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CO)C(C)CC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][NH2+1][Ring2][Ring1][=Branch1],CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)[NH2+]1,5.39,ZKXLQCIOURANAD-UHFFFAOYSA-O,,,,CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)[NH2+]1,
+[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=C][C][=C][Ring1][S][Br],COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br,5.39,YHDDNFHODNKNQV-UHFFFAOYSA-N,,,CHEMBL4517951,,646470.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],O=C([O-])c1ccc2cc[nH]c2c1,5.39,GHTDODSYDCPOCW-UHFFFAOYSA-M,6921876.0,"cid is 6921876,compound_name is 1H-indole-6-carboxylate,cid_paras is 6921876,Molecular_Weight is 160.15,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 160.039853434,Monoisotopic_Mass is 160.039853434,Topological_Polar_Surface_Area is 55.9,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 188,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc2cc[nH]c2c1,
+[O][=C][NH1][C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#C][=C][S][Ring2][Ring1][Ring2],O=c1[nH]c(-c2cccc(NS(=O)(=O)c3cccs3)c2)cs1,5.39,PSOFLBHWUXTHTE-UHFFFAOYSA-N,,,CHEMBL2349349,,382524.0
+[O][=C][NH1][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][=C][S][Ring2][Ring1][=Branch1],O=c1[nH]c(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)cs1,5.39,UZACLOFDRFURFZ-UHFFFAOYSA-N,,,CHEMBL2349347,,382523.0
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,5.4,JINJZWSZQKHCIP-UHFFFAOYSA-M,140510627.0,"cid is 140510627,compound_name is (3R,4R)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate,cid_paras is 140510627,Molecular_Weight is 290.25,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 290.08759147,Monoisotopic_Mass is 290.08759147,Topological_Polar_Surface_Area is 159,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1.0,Complexity is 404.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 4.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Branch1][#Branch2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch2][Ring2][=Branch1][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Ring2][Ring1][=N][O][C][Ring2][Ring2][Branch2][N][C][Branch1][C][C][=O],COC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)C1NC(C)=O,5.4,NIIFSTZXJYKNOS-UHFFFAOYSA-N,,,,COC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)C1NC(C)=O,
+[C][C][Branch1][C][C][C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=N][=N][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][C][C][N][C][Ring2][Ring1][Ring1][=O],CC(C)CC(CS(C)(=N)=N)C(=O)NC1Cc2cn(c3ccccc23)CCCCCCNC1=O,5.4,MQEMTMGYPYUQLH-UHFFFAOYSA-N,,,,CC(C)CC(CS(C)(=N)=N)C(=O)NC1Cc2cn(c3ccccc23)CCCCCCNC1=O,
+[NH3+1][C][Branch1][P][C][N][C][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-],5.4,AEKIJKSVXKWGRJ-UHFFFAOYSA-N,3496893.0,"cid is 3496893,compound_name is 2-amino-3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid,cid_paras is 3496893,Molecular_Weight is 278.06,XLogP3 is -3.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 276.96982,Monoisotopic_Mass is 276.96982,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 354,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL449296,,175429.0
+[NH3+1][C][Branch1][P][C][N][C][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-],5.4,AEKIJKSVXKWGRJ-UHFFFAOYSA-N,3496893.0,"cid is 3496893,compound_name is 2-amino-3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid,cid_paras is 3496893,Molecular_Weight is 278.06,XLogP3 is -3.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 276.96982,Monoisotopic_Mass is 276.96982,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 354,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL449296,,175429.0
+[C][O][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CON=C(C(=O)NCB(O)O)c1csc(N)n1,5.4,FMYGJTQJYFMFCR-UHFFFAOYSA-N,,,,CON=C(C(=O)NCB(O)O)c1csc(N)n1,
+[C][S][C][C][C][Branch2][Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-],5.4,RQMFPOHHPPZPJA-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-],
+[C][S][C][C][C][Branch2][Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-],5.4,RQMFPOHHPPZPJA-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)[O-],5.4,CLYIDVIKSPLIJT-UHFFFAOYSA-L,,,,CC(C)CC([NH3+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)[O-],
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)[O-],5.4,WAZHUIVKKDBLRB-UHFFFAOYSA-M,,,,CSCCC([NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)[O-],
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CC(=O)[O-],5.4,KWIUHFFTVRNATP-UHFFFAOYSA-N,247.0,"This molecule is a modified amino acid consisting of glycine with three methyl groups that serves as a methyl donor in several metabolic pathways and is used to treat the rare genetic causes of homocystinuria. This molecule has had only limited clinical use, but has not been linked to instances of serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL1182,,
+[C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][P],Cc1nc2cnccc2n1-c1ccc(Cn2c(=O)sc3ccccc32)cc1,5.4,WUOLYUKMMRCXGH-UHFFFAOYSA-N,,,,Cc1nc2cnccc2n1-c1ccc(Cn2c(=O)sc3ccccc32)cc1,
+[NH3+1][C][C][C][N][C][=C][Branch2][Ring1][O][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],[NH3+]CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,5.4,APYXQTXFRIDSGE-UHFFFAOYSA-O,,,,[NH3+]CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,
+[O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][N][C][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],O=C(CNS(=O)(=O)C1CCCCC1)NC(CCNc1ccncc1)C(=O)N1CCCCC1,5.4,KMUXFASJKPVMGU-UHFFFAOYSA-N,,,CHEMBL24817,,10915.0
+[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][N],O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,5.4,CZQHHVNHHHRRDU-UHFFFAOYSA-N,3973.0,"This molecule is a chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an autophagy inhibitor and a geroprotector. It is a member of chromones, a member of morpholines and an organochlorine compound.",CHEMBL98350,,
+[N][#C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][P][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1],N#Cc1ccc(C(C(O)Cc2ccc(F)cc2)n2cncn2)cc1,5.4,SLJZVZKQYSKYNV-UHFFFAOYSA-N,216220.0,"CID is 216220,compound_name is p-(3-(p-Fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl)benzonitrile,cid_paras is 216220,Molecular_Weight is 322.3,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 322.12298928,Monoisotopic_Mass is 322.12298928,Topological_Polar_Surface_Area is 74.7,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 438.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2218882,,
+[NH3+1][C][Branch2][Ring1][=C][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][P][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1ccc(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-],5.4,UUIYULWYHDSXHL-UHFFFAOYSA-M,,,,[NH3+]C(Cn1ccc(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-],
+[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][P][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][S],CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1,5.4,SRRWXMSVQYQCRX-UHFFFAOYSA-N,6914633.0,"cid is 6914633,compound_name is 5-{4-[(3,5-Difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine,cid_paras is 6914633,Molecular_Weight is 355.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 355.16085195,Monoisotopic_Mass is 355.16085195,Topological_Polar_Surface_Area is 89.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 422,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL230153,,
+[C][C][Branch1][C][C][Branch1][Ring1][C][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],CC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1,5.4,QCQZFHOGRCQNIH-UHFFFAOYSA-N,3783853.0,"cid is 3783853,compound_name is 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide,cid_paras is 3783853,Molecular_Weight is 279.68,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 279.0637762,Monoisotopic_Mass is 279.0637762,Topological_Polar_Surface_Area is 29.1,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 296,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL463588,,
+[C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],COC1OC(C)C(O)C(O)C1O,5.4,OHWCAVRRXKJCRB-UHFFFAOYSA-N,242517.0,This molecule is a natural product found in Rhododendron japonicum with data available.,,COC1OC(C)C(O)C(O)C1O,
+[C][C][=C][C][Branch2][Ring1][Branch1][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][C][O][C][Ring1][Branch1][=O][=N][C][Branch1][C][N][=N][Ring2][Ring1][#Branch1],Cc1cc(C#Cc2ccccc2C=NN2CCOC2=O)nc(N)n1,5.4,DAAUROFCVIRKRJ-UHFFFAOYSA-N,,,,Cc1cc(C#Cc2ccccc2C=NN2CCOC2=O)nc(N)n1,
+[O][=C][C][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][C][Ring1][#Branch1],O=CC1C(NS(=O)(=O)[O-])CCN1C(=O)NC1CCC[NH2+]CC1,5.4,WBPWYCRBHCNKLH-UHFFFAOYSA-N,,,,O=CC1C(NS(=O)(=O)[O-])CCN1C(=O)NC1CCC[NH2+]CC1,
+[C][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,5.4,BYPFEZZEUUWMEJ-UHFFFAOYSA-N,4740.0,"This molecule is a xanthine derivative that decreases the viscosity of blood and is used to treat symptoms of intermittent claudication due to peripheral vascular disease. This molecule has not been associated with serum enzyme elevations during therapy, but in several isolated case reports has been linked to clinically apparent liver injury.",CHEMBL628,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1],O=C([O-])c1ccccc1NC1CCCCC1,5.4,JSXMFCCPQQJLCR-UHFFFAOYSA-M,,,,O=C([O-])c1ccccc1NC1CCCCC1,
+[C][C][C][=C][C][C][=C][C][C][=C][C][C][=C][C][C][=C][C][C][C][C][=Branch1][C][=O][O-1],CCC=CCC=CCC=CCC=CCC=CCCCC(=O)[O-],5.4,JAZBEHYOTPTENJ-UHFFFAOYSA-M,25245749.0,"This molecule is an icosapentaenoate that is the conjugate base of all-cis-5,8,11,14,17-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of an all-cis-5,8,11,14,17-icosapentaenoic acid.",,CCC=CCC=CCC=CCC=CCC=CCCCC(=O)[O-],
+[NH3+1][C][Branch2][Ring1][S][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-],5.4,DLMYFMLKORXJPO-UHFFFAOYSA-N,256411.0,This molecule is a benzenoid aromatic compound.,CHEMBL1722808,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CC(=O)[O-],5.4,KWIUHFFTVRNATP-UHFFFAOYSA-N,247.0,"This molecule is a modified amino acid consisting of glycine with three methyl groups that serves as a methyl donor in several metabolic pathways and is used to treat the rare genetic causes of homocystinuria. This molecule has had only limited clinical use, but has not been linked to instances of serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL1182,,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.4,ZAOFTXKTMNEZHA-UHFFFAOYSA-P,,,,CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C([O-])c1ccc(O)c(Cl)c1,5.4,QGNLHMKIGMZKJX-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(O)c(Cl)c1,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][C][O][C][Branch2][Branch1][=Branch1][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring2][N][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=S(=O)([O-])OCC1OC(OC2(COS(=O)(=O)[O-])OC(COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C2OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-],5.4,WEPNHBQBLCNOBB-UHFFFAOYSA-F,,,,O=S(=O)([O-])OCC1OC(OC2(COS(=O)(=O)[O-])OC(COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C2OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][C][#C][C][C][O][C][=C][Ring1][O][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C([O-])c1ccc(C#CCCO)cc1SCc1ccc(Cl)c(Cl)c1,5.4,LYKDQGOGGHKHLP-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(C#CCCO)cc1SCc1ccc(Cl)c(Cl)c1,
+[N][C][N][=C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][C][=Ring1][#C][C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1],Nc1nc(Nc2ccc(C(=O)[O-])cc2)sc1C(O)c1cccnc1,5.4,AGQHRZSSBNXRDW-UHFFFAOYSA-M,,,,Nc1nc(Nc2ccc(C(=O)[O-])cc2)sc1C(O)c1cccnc1,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(Cc1c[nH]cn1)C(N)=O,5.4,LIYZUJNGPQHLIB-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(Cc1c[nH]cn1)C(N)=O,
+[C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][#C][C][S][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring1][S],CCCN(C(=O)NC(CSCc1ccc(Br)cc1)C(=O)[O-])C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1,5.4,WDPWVHPOPPOGPB-UHFFFAOYSA-M,,,,CCCN(C(=O)NC(CSCc1ccc(Br)cc1)C(=O)[O-])C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])c1ccccc1Nc1ccccc1C(=O)[O-],5.4,ZFRNOTZQUGWMQN-UHFFFAOYSA-L,,,,O=C([O-])c1ccccc1Nc1ccccc1C(=O)[O-],
+[C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Branch1][C][C][N][=C][C][=C][C][Branch1][C][Br][=C][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COC(C(=O)[O-])c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1,5.4,BNDPDYQQAJUJPY-UHFFFAOYSA-M,,,,COC(C(=O)[O-])c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1,
+[NH3+1][C][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O-1],[NH3+]C(CCS)C(=O)[O-],5.4,FFFHZYDWPBMWHY-UHFFFAOYSA-N,778.0,"This molecule is a sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain. It has a role as a fundamental metabolite. It is a sulfur-containing amino acid, a member of homocysteines and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a homocysteinate. It is a tautomer of a homocysteine zwitterion.",CHEMBL310604,,
+[C][N][C][=Branch1][C][=O][C][C][C][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CNC(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-],5.4,NIJAFEMYFNBSBE-UHFFFAOYSA-M,,,,CNC(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-],
+[C][NH1+1][Branch1][C][C][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],C[NH+](C)C(Cc1c[nH]cn1)C(=O)[O-],5.4,IMOBSLOLPCWZKQ-UHFFFAOYSA-N,,,,C[NH+](C)C(Cc1c[nH]cn1)C(=O)[O-],
+[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OCc1ccccc1)c1ccccc1,5.41,SESFRYSPDFLNCH-UHFFFAOYSA-N,2345.0,"This molecule is a benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia. It has a role as a scabicide, an acaricide and a plant metabolite. It is a benzyl ester and a benzoate ester. It is functionally related to a benzoic acid.",CHEMBL1239,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][O][C][Branch1][Ring1][C][O][C][Ring1][=N][O],CCCCCCCCCCCCCC(=O)OC1C(CC(=O)NO)COC(CO)C1O,5.41,INAPDIIIYSWKOC-UHFFFAOYSA-N,,,,CCCCCCCCCCCCCC(=O)OC1C(CC(=O)NO)COC(CO)C1O,
+[C][S][C][C][C][Branch2][#Branch2][S][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)C)C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],5.41,XFCQSJWZHOKVOT-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)C)C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][NH1+1][Branch1][C][O][C][O][=C][Ring1][=N],O=C(c1ccccc1)c1cccc(OCC[NH+](O)CO)c1,5.41,NRKNQTKIRDLVIP-UHFFFAOYSA-O,,,,O=C(c1ccccc1)c1cccc(OCC[NH+](O)CO)c1,
+[C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][=C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],CC(=O)NC1c2nc(C(=O)Nc3ccccc3)cn2C(CO)C(O)C1O,5.41,LVBUDMVWXFSTOH-UHFFFAOYSA-N,,,,CC(=O)NC1c2nc(C(=O)Nc3ccccc3)cn2C(CO)C(O)C1O,
+[C][C][Branch1][C][C][Branch2][Ring1][C][C][C][C][O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1,5.41,RMYLCQFHDYJCJN-UHFFFAOYSA-N,,,CHEMBL1234485,,228940.0
+[C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1],Cn1nc(-c2ccccc2)cc1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)[O-],5.41,VKQVQSJCBBIJFN-UHFFFAOYSA-M,,,,Cn1nc(-c2ccccc2)cc1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)[O-],5.41,LTPSMVWBTSVCJW-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)[O-],
+[C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC1CCCCC1(O)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1ccccc1,5.41,RQLFBGRTSVXHLI-UHFFFAOYSA-N,,,,CCC1CCCCC1(O)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1ccccc1,
+[C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][Ring1][O],CCC1CCCCC1(O)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1,5.41,JLRDMSUQFUWACS-UHFFFAOYSA-M,,,,CCC1CCCCC1(O)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NCC(=O)NC(C(=O)[O-])C(C)O,5.41,ASCWMKMKKDXVSH-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NCC(=O)NC(C(=O)[O-])C(C)O,
+[C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring2][Ring1][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch2],CC(=O)N1CCCC(C2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1,5.41,RIBYLXUNNWIWJK-UHFFFAOYSA-N,11998148.0,"cid is 11998148,compound_name is Rac-3-(1-acetyl-piperidin-3-yl)-6-chloro-3-(3-chloro-benzyl)-1,3-dihydro-indol-2-one,cid_paras is 11998148,Molecular_Weight is 417.3,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 416.1058333,Monoisotopic_Mass is 416.1058333,Topological_Polar_Surface_Area is 49.4,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 615,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)N1CCCC(C2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)C1,
+[O][=C][Branch1][N][N][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch2][Ring1][Ring2][C][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],O=C(NCCC(F)(F)F)c1ccc(C#CCNS(=O)(=O)c2ccccc2)cc1,5.41,DQYDOIDOCLZFRS-UHFFFAOYSA-N,,,CHEMBL3286509,,
+[C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC1OC(O)C(O)C(O)C1O,5.42,SHZGCJCMOBCMKK-UHFFFAOYSA-N,840.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL273741,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][S],NC(=[NH2+])c1ccc(NC(=O)c2ccccc2O)cc1,5.42,MYHDBRFFPZXDMX-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(NC(=O)c2ccccc2O)cc1,
+[C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,5.42,PJVWKTKQMONHTI-UHFFFAOYSA-N,54678486.0,"This molecule is an odorless and colorless solid. Used as a rodenticide for Norway rats and for house mice. (EPA, 1998)",CHEMBL1464,,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C([NH3+])C(=O)N1CCCC1C(O)[NH2+]C(C(=O)[O-])C(C)CC,5.42,ZIEKTCNDPWBLAU-UHFFFAOYSA-O,,,,CCC(C)C([NH3+])C(=O)N1CCCC1C(O)[NH2+]C(C(=O)[O-])C(C)CC,
+[C][C][=Branch1][C][=O][C][Branch1][C][C][O],CC(=O)C(C)O,5.42,ROWKJAVDOGWPAT-UHFFFAOYSA-N,179.0,"This molecule appears as a light-yellow colored liquid that can form a crystalline solid when it dimerizes. Slightly denser than water. Hence sinks in water. Used to make other chemicals., This molecule is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a methyl ketone and a secondary alpha-hydroxy ketone., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Coffea arabica, Bacillus anthracis, and other organisms with data available.",CHEMBL3561873,,
+[C][C][C][C][NH1][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][Ring1][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][O][C][C][=N][N+1][=Ring2][Ring1][#C][Ring2][Ring1][O],CCCc1[nH]c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)n[n+]12,5.42,SECKRCOLJRRGGV-UHFFFAOYSA-P,,,,CCCc1[nH]c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)n[n+]12,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][O][Ring2][Ring1][=N],CC1(C(=O)[O-])OCC(OC(=O)NCCNC(=O)OC2COC(C)(C(=O)[O-])OC2)CO1,5.42,HAVIIPIIAVTNFO-UHFFFAOYSA-L,,,,CC1(C(=O)[O-])OCC(OC(=O)NCCNC(=O)OC2COC(C)(C(=O)[O-])OC2)CO1,
+[C][C][C][C][C][C][C][C][C][C][O][C][=O],CCCCCCCCCCOC=O,5.42,BCLJZFLDSCTULJ-UHFFFAOYSA-N,79541.0,This molecule is a carboxylic ester.,,CCCCCCCCCCOC=O,
+[C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][N][Ring1][#Branch2],CC1=NC(C(=O)[O-])C(O)CN1,5.42,KIIBBJKLKFTNQO-UHFFFAOYSA-M,,,,CC1=NC(C(=O)[O-])C(O)CN1,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)C(C)O,5.42,CGAYMXCKBRVIHS-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)C(C)O,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][Branch1][C][O][C][S+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][C][O],O=S(=O)([O-])OC(C(O)CO)C(O)C[S+]1CC(O)C(O)C1CO,5.42,RJAPJYRCCYZVIU-UHFFFAOYSA-N,,,,O=S(=O)([O-])OC(C(O)CO)C(O)C[S+]1CC(O)C(O)C1CO,
+[N][C][=C][C][=C][C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][O],Nc1cccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)c1,5.42,FLQMGJTZJKTWPI-UHFFFAOYSA-N,,,CHEMBL1910888,,337564.0
+[C][C][=C][C][=C][Branch2][Ring1][O][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1,5.42,ZVPDNRVYHLRXLX-UHFFFAOYSA-N,1400.0,"CID is 1400,compound_name is 1-(tert-Butyl)-3-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine,cid_paras is 1400,Molecular_Weight is 281.36,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 281.16404563,Monoisotopic_Mass is 281.16404563,Topological_Polar_Surface_Area is 69.6,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 358.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL306380,,
+[C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],CNC(=O)C(CC(C)C)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C,5.43,REDPJRNIRCVACW-UHFFFAOYSA-N,20070974.0,"cid is 20070974,compound_name is tert-butyl N-[1-[[1-[[1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate,cid_paras is 20070974,Molecular_Weight is 682.9,XLogP3 is 5.6,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 19,Exact_Mass is 682.44178359,Monoisotopic_Mass is 682.44178359,Topological_Polar_Surface_Area is 175,""Unit"":""Ų"",Heavy_Atom_Count is 49,Formal_Charge is 0,Complexity is 1040,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CNC(=O)C(CC(C)C)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C,
+[C][=C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],5.43,VLSMHEGGTFMBBZ-UHFFFAOYSA-M,,,,C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[O][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C(NC(=O)c1ccc(-c2ccccc2)cc1)NC1OC(CO)C(O)C(O)C1O,5.43,ZINVIKWRSBKXJV-UHFFFAOYSA-N,,,,O=C(NC(=O)c1ccc(-c2ccccc2)cc1)NC1OC(CO)C(O)C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1,5.43,WVLDNAVUCUAGDP-UHFFFAOYSA-O,,,,NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1,
+[C][=O].[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=N][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C],C=O.CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(N)=O)C(C)O)C(C)O)C(C)O)C(C)C,5.43,RWZRRFRDPUUANS-UHFFFAOYSA-O,,,,C=O.CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(N)=O)C(C)O)C(C)O)C(C)O)C(C)C,
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][=O][C][Ring1][=N],CCCCNC(=O)C(C)CC(O)C(Cc1ccccc1)NC(=O)C1CCCC(C(C)(C)NC(C)=O)C1,5.43,NGUMIHCAWWHVPZ-UHFFFAOYSA-N,,,,CCCCNC(=O)C(C)CC(O)C(Cc1ccccc1)NC(=O)C1CCCC(C(C)(C)NC(C)=O)C1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])C(O)C(O)C(=O)[O-],5.43,FEWJPZIEWOKRBE-UHFFFAOYSA-L,3806114.0,"This molecule is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.",,O=C([O-])C(O)C(O)C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,5.43,VTMWIGFDDKXNNX-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)[O-],5.43,BEDCTKWNPRSYDQ-UHFFFAOYSA-Q,,,,CC(C)CC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCC(N)=O)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)C,5.43,UETZMVBASFMPQV-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCC(N)=O)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)C,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N],CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1,5.43,ZNGZJFRXFZQBMG-UHFFFAOYSA-N,,,,CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1,
+[N][C][=Branch1][C][=NH2+1][N][C][=C][C][C][Branch1][P][NH2+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NC=CCC([NH2+]C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],5.43,DZPHZEAZEBNTEK-UHFFFAOYSA-M,,,,NC(=[NH2+])NC=CCC([NH2+]C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][#Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CO)C(N)=O,5.43,UWHLYKKCYNSYHW-UHFFFAOYSA-Q,,,,CC(=O)NCCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CO)C(N)=O,
+[C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCCN(CCc1ccccc1)C(=O)C1OC(C(=O)[O-])=CC([NH3+])C1NC(C)=O,5.44,ZNRGSYNQOLEMKF-UHFFFAOYSA-N,,,,CCCN(CCc1ccccc1)C(=O)C1OC(C(=O)[O-])=CC([NH3+])C1NC(C)=O,
+[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(c1ccccc1)c1ccccc1,5.44,RWCCWEUUXYIKHB-UHFFFAOYSA-N,3102.0,"This molecule appears as white solid with a flowery odor. May float or sink in water. (USCG, 1999)",CHEMBL90039,,
+[NH3+1][C][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)[O-],5.44,VSGUEKZRMJVQOH-UHFFFAOYSA-N,,,,[NH3+]C(Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)[O-],
+[C][C][=C][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][C][Ring1][Branch1][=O][C][Branch1][C][C][C][=N][O][Ring2][Ring2][S],Cc1cc(C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)OCc2ccccc2)CC2CCNC2=O)C(C)C)no1,5.44,SWXGTZNJNNYPBX-UHFFFAOYSA-N,,,,Cc1cc(C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)OCc2ccccc2)CC2CCNC2=O)C(C)C)no1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,5.44,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][C][C][=Branch1][C][=O][O-1],COc1ccccc1C=NOCCC(=O)[O-],5.44,HNYXMVDBRIIJGT-UHFFFAOYSA-M,,,,COc1ccccc1C=NOCCC(=O)[O-],
+[NH2+1][=C][Branch1][Ring1][N][O][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH2+]=C(NO)NCCCC([NH3+])C(=O)[O-],5.44,FQWRAVYMZULPNK-UHFFFAOYSA-O,,,,[NH2+]=C(NO)NCCCC([NH3+])C(=O)[O-],
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1],CCCCCCCC(=O)NC1=CC(=O)CCC1,5.44,USNFUKCPLYEHLS-UHFFFAOYSA-N,,,,CCCCCCCC(=O)NC1=CC(=O)CCC1,
+[C][C][C][C][C][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],CCCCCCCCOC1OC(CO)C(O)C1O,5.44,DULPXMOVQIYGDB-UHFFFAOYSA-N,101351650.0,"cid is 101351650,compound_name is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-octoxyoxolane-3,4-diol,cid_paras is 101351650,Molecular_Weight is 262.34,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 9,Exact_Mass is 262.17802393,Monoisotopic_Mass is 262.17802393,Topological_Polar_Surface_Area is 79.2,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 212.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCOC1OC(CO)C(O)C1O,
+[C][NH2+1][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring2][N][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][Ring2][=Branch1][Branch1][O],C[NH2+]C(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O,5.44,JHIKFOISFAQTJQ-UHFFFAOYSA-N,71768130.0,This molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of vancomycin aglycone. It is a conjugate acid of a vancomycin aglycone(1-). It is a tautomer of a vancomycin aglycone.,,C[NH2+]C(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2],COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1,5.44,CQHKQYSHFWCLKE-UHFFFAOYSA-N,,,CHEMBL1456597,,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],CN1C(=[NH2+])NC(c2ccccc2)(c2ccccc2)C1=O,5.44,RNWLAFWLSSMCLN-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(c2ccccc2)(c2ccccc2)C1=O,
+[C][O][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][C][C][Branch1][C][C][Branch1][C][C][C],COC(C(=O)NCC(N)=O)C(O)C(O)C(O)CCC(C)(C)C,5.44,MCSXGAOWFIDDIO-UHFFFAOYSA-N,,,,COC(C(=O)NCC(N)=O)C(O)C(O)C(O)CCC(C)(C)C,
+[C][S][C][C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)[O-],5.44,LINNLYIJWDMXPU-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)[O-],
+[C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2],CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,5.44,KYPYTERUKNKOLP-UHFFFAOYSA-N,6619.0,This molecule is a bisphenol.,CHEMBL1738928,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][P][Ring1][=N],NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12,5.44,FLYGLPYJEQPCFY-UHFFFAOYSA-N,,,,NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12,
+[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][P][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][S],CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1,5.45,SRRWXMSVQYQCRX-UHFFFAOYSA-N,6914633.0,"cid is 6914633,compound_name is 5-{4-[(3,5-Difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine,cid_paras is 6914633,Molecular_Weight is 355.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 355.16085195,Monoisotopic_Mass is 355.16085195,Topological_Polar_Surface_Area is 89.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 422,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL230153,,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)[O-],5.45,KDXKERNSBIXSRK-UHFFFAOYSA-O,5242389.0,"This molecule is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate base of a lysinium(2+). It is a conjugate acid of a lysine.",,[NH3+]CCCCC([NH3+])C(=O)[O-],
+[O][C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O][C][Branch1][C][O][C][Ring1][P][O],OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O,5.45,XHSQDZXAVJRBMX-UHFFFAOYSA-N,3165.0,"CID is 3165,compound_name is (2R,3R,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,cid_paras is 3165,Molecular_Weight is 319.14,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 318.0174123,Monoisotopic_Mass is 318.0174123,Topological_Polar_Surface_Area is 87.7,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 364.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL267071,,
+[O][=C][Branch1][S][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],O=C(c1cc(Br)c(O)cc1O)N1Cc2ccccc2C1,5.45,OTKZPCDLOLLPPV-UHFFFAOYSA-N,15942234.0,"cid is 15942234,compound_name is (5-Bromo-2,4-Dihydroxyphenyl)(1,3-Dihydro-2h-Isoindol-2-Yl)methanone,cid_paras is 15942234,Molecular_Weight is 334.16,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 333.00006,Monoisotopic_Mass is 333.00006,Topological_Polar_Surface_Area is 60.8,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 364,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL4168598,,609922.0
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,5.46,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(CC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],5.46,SAKSBYUZXBLUTN-UHFFFAOYSA-Q,,,,[NH3+]CCCCC([NH3+])C(=O)NC(CC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][C][O][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)(C)c1o[nH]c(=O)c1CC([NH3+])C(=O)[O-],5.46,PIXJURSCCVBKRF-UHFFFAOYSA-N,2253.0,This molecule is an alpha-amino acid.,CHEMBL113180,,65393.0
+[C][NH1+1][Branch1][C][C][C][C][S][C][C][=C][C][Branch1][C][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][C][Ring1][=N][=Ring1][Branch2],C[NH+](C)CCSCc1cc(N)cc2c(=O)[nH]c(N)nc12,5.46,FDIXHXDLCOSDFY-UHFFFAOYSA-O,,,,C[NH+](C)CCSCc1cc(N)cc2c(=O)[nH]c(N)nc12,
+[NH2+1][=C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][C][=C][C][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][Ring1][O][N][Ring1][P],[NH2+]=C1NC(=O)C(=C2CCNC(=O)c3[nH]ccc32)N1,5.46,JYRJOQGKGMHTOO-UHFFFAOYSA-O,,,,[NH2+]=C1NC(=O)C(=C2CCNC(=O)c3[nH]ccc32)N1,
+[C][O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][=C][O][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][C][Ring1][P][=C][Ring2][Ring1][=N],COc1cc(-c2ccc(OC)nc2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1,5.46,KOKQLKWXOFRTHE-UHFFFAOYSA-N,6102821.0,"cid is 6102821,compound_name is 2,5-Dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-YL)-1,3-benzoxazol-2-YL]benzenesulfonamide,cid_paras is 6102821,Molecular_Weight is 480.3,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 479.0109471,Monoisotopic_Mass is 479.0109471,Topological_Polar_Surface_Area is 112,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 711,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1230742,,
+[C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],COC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(O)C([NH3+])c1ccc(C(C)C)cc1,5.46,WIWZNHHLFMPGGO-UHFFFAOYSA-O,,,,COC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(O)C([NH3+])c1ccc(C(C)C)cc1,
+[C][C][=Branch1][C][=O][N][C][Branch2][=Branch2][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C)C(C)C,5.46,RECFOXLRMYMGNL-UHFFFAOYSA-Q,,,,CC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C)C(C)C,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][#Branch1][N],Cc1ccccc1-n1ncc(C(=O)c2cccc(C3CCN(S(C)(=O)=O)CC3)c2)c1N,5.46,KOCQZKPUMDARNV-UHFFFAOYSA-N,,,,Cc1ccccc1-n1ncc(C(=O)c2cccc(C3CCN(S(C)(=O)=O)CC3)c2)c1N,
+[C][NH2+1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][#Branch2][C][O],C[NH2+]CCCCNC(=O)N1CCC(NS(=O)(=O)[O-])C1CO,5.46,NNBMIXOUSXTBEW-UHFFFAOYSA-N,,,,C[NH2+]CCCCNC(=O)N1CCC(NS(=O)(=O)[O-])C1CO,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][Ring2][#Branch1][#Branch2][=O],CC(C)CC1NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC1=O,5.46,DZBXMQYKLWUBFN-UHFFFAOYSA-P,,,,CC(C)CC1NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC1=O,
+[C][O][C][=C][C][=C][Branch1][#C][C][NH2+1][C][Branch1][C][C][C][Branch1][C][O][C][Ring1][#Branch1][O][C][=C][Ring1][=C],COc1ccc(C2[NH2+]C(C)C(O)C2O)cc1,5.46,RMKWLQBEDHKISQ-UHFFFAOYSA-O,,,,COc1ccc(C2[NH2+]C(C)C(O)C2O)cc1,
+[C][O][N][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][S][C][Ring1][P][Ring1][=C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1,5.46,GPRBEKHLDVQUJE-UHFFFAOYSA-M,,,,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1,
+[C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CCCCCNC(=O)C(Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)NC(Cc1ccccc1)C(=O)[O-],5.47,BKONADSQADEJJP-UHFFFAOYSA-K,,,,CCCCCNC(=O)C(Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)NC(Cc1ccccc1)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1,5.47,URJKRCBBKTXOHS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1,
+[C][C][=Branch1][C][=O][N][Branch2][#Branch2][C][C][C][=C][C][=C][Branch2][=Branch2][Branch1][C][=Branch1][C][=O][N][Branch2][#Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O][C][C][Ring2][Branch1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2][C][=C][Ring2][=Branch1][O][C][C][Branch1][C][C][C],CC(=O)N(Cc1ccc(C(=O)N(CCC(=O)N2CCC(C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)N3CCCC3C(N)=O)CC2)Cc2ccc(C[NH3+])cc2)cc1)CC(C)C,5.47,OJIITBMQLUSDMV-UHFFFAOYSA-O,,,,CC(=O)N(Cc1ccc(C(=O)N(CCC(=O)N2CCC(C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)N3CCCC3C(N)=O)CC2)Cc2ccc(C[NH3+])cc2)cc1)CC(C)C,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1,5.47,URJKRCBBKTXOHS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1,
+[C][C][Branch1][C][C][C][C][C][NH2+1][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][C][F],CC1(C)CCC[NH2+]C1c1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F,5.47,LLDRWTNKJQFSDC-UHFFFAOYSA-P,,,,CC1(C)CCC[NH2+]C1c1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Branch1][=N][N][Ring2][Ring1][Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][Ring1][S][C][C][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6c(n2c5c31)CCCC6)C(=O)NC4,5.47,KIZWKTROWIIMNN-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6c(n2c5c31)CCCC6)C(=O)NC4,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-],5.47,DARHCLGFOYBCIP-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1[nH]c2ccccc2c1CC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccccc1,5.47,ACDFWSNAQWFRRF-UHFFFAOYSA-N,,,CHEMBL5091904,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C([O-])c1ccccc1O,5.47,YGSDEFSMJLZEOE-UHFFFAOYSA-M,54675850.0,This molecule is a monohydroxybenzoate that is the conjugate base of salicylic acid. It has a role as a plant metabolite. It is a conjugate base of a salicylic acid.,,O=C([O-])c1ccccc1O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Ring1][=C][O],Nc1ncnc2c1ncn2C1OC(CO)C(NC(=O)C([NH3+])CO)C1O,5.47,ITDKSTILAWHDJI-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(CO)C(NC(=O)C([NH3+])CO)C1O,
+[O][=C][Branch1][C][O-1][C][=N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O],O=C([O-])C=NC(=O)c1ncccc1O,5.47,AGZXENUKVUQAPY-UHFFFAOYSA-M,,,,O=C([O-])C=NC(=O)c1ncccc1O,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)[O-],5.47,IVXJPENMORMXQQ-UHFFFAOYSA-N,,,,[NH3+]CCCCC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][N][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][=Branch1],COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)[O-])c3)cc2)cc1,5.47,QTXXVFNPTKTUBW-UHFFFAOYSA-M,,,,COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)[O-])c3)cc2)cc1,
+[N][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O],N=C1Cc2ccccc2C(=O)N1,5.47,GIFQIEXNOOUSKH-UHFFFAOYSA-N,23502959.0,"cid is 23502959,compound_name is 3-amino-4H-isoquinolin-1-one,cid_paras is 23502959,Molecular_Weight is 160.17,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 160.063662883,Monoisotopic_Mass is 160.063662883,Topological_Polar_Surface_Area is 55.4,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 235.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,N=C1Cc2ccccc2C(=O)N1,
+[C][N][Branch1][C][C][C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O],CN(C)C1=NC(=O)c2ccccc2C1,5.47,CKZNORWVFUCJAC-UHFFFAOYSA-N,,,,CN(C)C1=NC(=O)c2ccccc2C1,
+[O][=C][N][C][=Branch1][Branch2][=N+1][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],O=C1NC(=[N+]2CCCC2)Cc2ccccc21,5.47,MEHBDVJCGZTHDH-UHFFFAOYSA-O,,,,O=C1NC(=[N+]2CCCC2)Cc2ccccc21,
+[C][C][C][C][C][C][Branch1][C][O][C][C],CCCCCC(O)CC,5.48,NMRPBPVERJPACX-UHFFFAOYSA-N,11527.0,"This molecule is a secondary alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a human metabolite and a plant metabolite. It is an octanol and a secondary alcohol., This molecule is a natural product found in Origanum syriacum, Origanum sipyleum, and other organisms with data available.",CHEMBL487998,,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][Ring2][Ring1][Branch2][O],COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O,5.48,USJPBCYUZSGJII-UHFFFAOYSA-N,,,,COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O,
+[O][C][C][C][C][C][Branch1][C][O][Branch1][Ring2][NH2+1][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][#Branch2][O],OC1C2CCC(O)([NH2+]2)C(O)C1O,5.48,FXFBVZOJVHCEDO-UHFFFAOYSA-O,,,,OC1C2CCC(O)([NH2+]2)C(O)C1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][Branch1][C][N][=O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(N)=O)C(C)O,5.48,VCEAQEHXOGCODC-UHFFFAOYSA-Q,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(N)=O)C(C)O,
+[NH3+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(C(=O)[O-])C(OCc1ccccc1)C(=O)[O-],5.48,BYOBCYXURWDEDS-UHFFFAOYSA-M,,,,[NH3+]C(C(=O)[O-])C(OCc1ccccc1)C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][P][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)O)C(C)O)C(C)O,5.48,JYMHQFJGVIDZGV-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)O)C(C)O)C(C)O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1,5.48,QTNUWEKKZHSUQO-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1,
+[C][NH1+1][Branch1][C][C][C][C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],C[NH+](C)CCSC(Cc1ccccc1)=NOS(=O)(=O)[O-],5.48,AJWBDCAFLSUABV-UHFFFAOYSA-N,,,,C[NH+](C)CCSC(Cc1ccccc1)=NOS(=O)(=O)[O-],
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][C],CCOC(=O)c1c(C)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1CC,5.48,BEPDKTMMVYTHND-UHFFFAOYSA-O,,,,CCOC(=O)c1c(C)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1CC,
+[C][NH2+1][C][C][C][C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],C[NH2+]CCCCC(NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(C)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.48,WHGDHBCQZXFXFG-UHFFFAOYSA-P,,,,C[NH2+]CCCCC(NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(C)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],CS(=O)(=O)NC(=O)c1sccc1SCc1ccc(Cl)c(Cl)c1,5.48,WUCGCEYWGIIVMD-UHFFFAOYSA-N,,,CHEMBL1910886,,337562.0
+[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][Ring2][C][C][=S][S][Ring1][Branch2],O=C(Cc1ccccc1)Nc1nnc(CC=S)s1,5.48,ISVYATVEHTXMJE-UHFFFAOYSA-N,,,,O=C(Cc1ccccc1)Nc1nnc(CC=S)s1,
+[C][O][C][O][C][Branch2][Ring1][=Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O],COC1OC(CNS(=O)(=O)c2c(C)cc(C)cc2C)C(O)C(O)C1O,5.48,RVGBPVTVQRZPOK-UHFFFAOYSA-N,123539226.0,"cid is 123539226,compound_name is 2,4,6-trimethyl-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide,cid_paras is 123539226,Molecular_Weight is 375.4,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 375.13517331,Monoisotopic_Mass is 375.13517331,Topological_Polar_Surface_Area is 134,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 525,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC1OC(CNS(=O)(=O)c2c(C)cc(C)cc2C)C(O)C(O)C1O,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CCCC(=O)[O-],5.48,JHPNVNIEXXLNTR-UHFFFAOYSA-N,725.0,These molecules is an amino-acid betaine gamma-aminobutyric acid zwitterion in which all of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a human metabolite and an Escherichia coli metabolite. It is functionally related to a gamma-aminobutyrate and a gamma-aminobutyric acid zwitterion. It is a conjugate base of a 4-(trimethylammonio)butanoic acid.,CHEMBL2074645,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1],O=C([O-])c1ccc(O)c2ncccc12,5.48,JGRPKOGHYBAVMW-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(O)c2ncccc12,
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#C][O][C],COc1ccc(OCCOC(=O)C2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC,5.48,LKFOEMMDLYEDRW-UHFFFAOYSA-N,,,CHEMBL2348592,,382185.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S],NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1,5.48,BWAZRCOFUQSGBG-UHFFFAOYSA-N,,,CHEMBL2443189,,395626.0
+[C][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)C,5.48,JJLRKPVXOHCUIZ-UHFFFAOYSA-L,,,,CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring1][S],CCCc1ccc(-c2ccc(O)c(C(=O)[O-])c2)cc1,5.48,UJKHDAKYKWKQAC-UHFFFAOYSA-M,,,,CCCc1ccc(-c2ccc(O)c(C(=O)[O-])c2)cc1,
+[O][C][C][=C][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][N][=N][Ring1][S],OCc1cn(C2OC(CO)C(O)C(O)C2O)nn1,5.48,BHGZOVXPACYZLI-UHFFFAOYSA-N,,,,OCc1cn(C2OC(CO)C(O)C(O)C2O)nn1,
+[NH3+1][C][C][C][C][NH2+1][C][C][C][NH3+1],[NH3+]CCCC[NH2+]CCC[NH3+],5.49,ATHGHQPFGPMSJY-UHFFFAOYSA-Q,6992097.0,"This molecule is an ammonium ion that is the trication of spermidine, formed by protonation at all three nitrogens. It has a role as a human metabolite and a fundamental metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a spermidine.",,[NH3+]CCCC[NH2+]CCC[NH3+],
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)OC(C)(C)C,5.49,GFLFMVSYYFLPFQ-UHFFFAOYSA-L,,,,COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)OC(C)(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O],CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCSC)C(=O)O,5.49,XJXLRDJGLZQCND-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCSC)C(=O)O,
+[O][=C][Branch1][C][O-1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][Br],O=C([O-])COc1c(C(=O)[O-])sc(-c2ccccc2)c1Br,5.49,MVDWLRCTJUXCCB-UHFFFAOYSA-L,,,,O=C([O-])COc1c(C(=O)[O-])sc(-c2ccccc2)c1Br,
+[N][#C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][=C][Ring2][Ring1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][S],N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CC[NH+]1CCCCC1)C2,5.49,PRZGSWGFNRYBIP-UHFFFAOYSA-O,,,,N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CC[NH+]1CCCCC1)C2,
+[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)C([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)[O-],5.49,QSJAZECSJZBYCI-UHFFFAOYSA-N,20054372.0,"cid is 20054372,compound_name is H-DL-Val-DL-Tyr-DL-Trp-DL-Phe-OH,cid_paras is 20054372,Molecular_Weight is 613.7,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 14,Exact_Mass is 613.29003398,Monoisotopic_Mass is 613.29003398,Topological_Polar_Surface_Area is 187,""Unit"":""Ų"",Heavy_Atom_Count is 45,Formal_Charge is 0,Complexity is 996,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)C([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][=C][O][C][Branch1][S][C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring1][S],c1coc(CNc2ncnc3[nH]cnc23)c1,5.49,QANMHLXAZMSUEX-UHFFFAOYSA-N,3830.0,This molecule is a member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group. It has a role as a geroprotector and a cytokinin. It is a member of furans and a member of 6-aminopurines.,CHEMBL228792,,
+[N][C][=C][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][N][=N][Ring1][#C],Nc1cc(SCc2ccccc2)nc(N)n1,5.49,ATPMWVFWJFZLJM-UHFFFAOYSA-N,,,CHEMBL566948,,203456.0
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,5.49,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[O][C][C][Branch1][C][O][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC(O)COC1OC(CO)C(O)C(O)C1O,5.49,NHJUPBDCSOGIKX-UHFFFAOYSA-N,4302177.0,This molecule is a glycosylglycerol.,,OCC(O)COC1OC(CO)C(O)C(O)C1O,
+[C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][=C][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][F],COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F,5.49,RFLOFHKRBGKCOB-UHFFFAOYSA-N,,,CHEMBL522520,,179189.0
+[Cl][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][=N][C][=N][C][Ring1][O][=C][Ring1][#C],Clc1ccc2c(NCC3CC3)ncnc2c1,5.49,ZXFUVGWLRJOTTC-UHFFFAOYSA-N,,,,Clc1ccc2c(NCC3CC3)ncnc2c1,
+[C][C][=C][NH1][C][=N][C][=N][C][Branch1][O][N][C][C][C][Branch1][C][NH3+1][C][Ring1][=Branch1][=C][Ring1][#C][Ring1][N],Cc1c[nH]c2ncnc(N3CCC([NH3+])C3)c12,5.49,SMTIKTZYKPWXQP-UHFFFAOYSA-O,,,,Cc1c[nH]c2ncnc(N3CCC([NH3+])C3)c12,
+[O][=C][Branch2][Ring2][Branch1][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][N][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],O=C(Nc1cccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1)c1ccc(-c2ccccc2)cc1,5.49,RUUIIXBPIYJULM-UHFFFAOYSA-L,,,,O=C(Nc1cccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1)c1ccc(-c2ccccc2)cc1,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C][Br],O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1Br,5.49,QNNGZNNVDUDIOK-UHFFFAOYSA-N,,,,O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1Br,
+[C][C][Branch1][C][C][C][C][Branch1][C][Cl][C][=Branch1][C][=O][O-1],CC(C)CC(Cl)C(=O)[O-],5.49,CBQBIPRPIHIKPW-UHFFFAOYSA-M,,,,CC(C)CC(Cl)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O-1],COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(=O)[O-],5.49,VAJKCEBFUQHYLC-UHFFFAOYSA-M,,,,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(=O)[O-],
+[C][C][N][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1],Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)CC(C)(C)C)cc1,5.49,BULPVMQBJAMSRN-UHFFFAOYSA-N,,,,Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)CC(C)(C)C)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=N][NH2+1][C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C([NH2+]C(O)C1CCCN1C(=O)C([NH3+])C(C)(C)C)C(=O)[O-],5.5,MJOWFTILEJTOCT-UHFFFAOYSA-O,,,,CCC(C)C([NH2+]C(O)C1CCCN1C(=O)C([NH3+])C(C)(C)C)C(=O)[O-],
+[C][N+1][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S],C[N+]1(CC(O)c2ccccc2)C2CCC1CC(OC(=O)c1ccccc1)C2,5.5,UOBMQJGLFUHOEX-UHFFFAOYSA-N,,,,C[N+]1(CC(O)c2ccccc2)C2CCC1CC(OC(=O)c1ccccc1)C2,
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(O)C([NH3+])C(=O)[O-],5.5,AYFVYJQAPQTCCC-UHFFFAOYSA-N,15341575.0,This molecule is a natural product found in Saccharomyces cerevisiae with data available.,CHEMBL30037,,
+[C][C][C][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(-c3ccccc3)cc12,5.5,KYYOHACAJWYNOT-UHFFFAOYSA-N,,,CHEMBL1093745,,215842.0
+[NH3+1][C][Branch2][Ring1][O][C][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)[O-])C(=O)[O-],5.5,DRCLPFURMHGQPC-UHFFFAOYSA-M,,,,[NH3+]C(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)[O-])C(=O)[O-],
+[NH3+1][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],[NH3+]CC1CCC(C(=O)[O-])CC1,5.51,GYDJEQRTZSCIOI-UHFFFAOYSA-N,5526.0,This molecule is a monocarboxylic acid. It has a role as an antifibrinolytic drug and a hematologic agent. It is functionally related to a cyclohexanecarboxylic acid.,CHEMBL292500,,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)O)C(C)O,5.51,OORFRQCMAMNOGJ-UHFFFAOYSA-J,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch2][Ring2][C][=Branch1][C][=O][N][C][Branch2][=Branch2][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC([NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C)C(C)C,5.51,UJXAAVXYYPISJH-UHFFFAOYSA-L,,,,CC(C)CC([NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C)C(C)C,
+[C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][N][C][=C][Ring2][Ring1][C][Cl],Cc1cc(S(=O)(=O)N2CCCC2C(=O)[O-])c(N)cc1Cl,5.51,OWYKAFABUYXQLE-UHFFFAOYSA-M,,,,Cc1cc(S(=O)(=O)N2CCCC2C(=O)[O-])c(N)cc1Cl,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2],CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)CC2,5.51,BCQPPORYBRTCLZ-UHFFFAOYSA-N,,,CHEMBL390721,,143632.0
+[C][C][=C][C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Ring1][#C][O],Cc1cc(C=Cc2ccccc2)cc(C)c1O,5.51,PAHKYLUYTGBFNW-UHFFFAOYSA-N,,,,Cc1cc(C=Cc2ccccc2)cc(C)c1O,
+[C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCNC(=O)C1CCCN1C(=O)C([NH3+])C(c1ccccc1)c1ccccc1,5.51,HZKKJPDVZGOOPU-UHFFFAOYSA-O,,,,CCCNC(=O)C1CCCN1C(=O)C([NH3+])C(c1ccccc1)c1ccccc1,
+[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,5.51,TZBJGXHYKVUXJN-UHFFFAOYSA-N,5280961.0,"This molecule is a 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen, a plant metabolite, a geroprotector and a human urinary metabolite. It is a conjugate acid of a genistein(1-)., An isoflavonoid derived from soy products. It inhibits protein-tyrosine kinase and topoisomerase-II (DNA topoisomerases, type II) activity and is used as an antineoplastic and antitumor agent. Experimentally, it has been shown to induce G2 phase arrest in human and murine cell lines.  Additionally, genistein has antihelmintic activity. It has been determined to be the active ingredient in Felmingia vestita, which is a plant traditionally used against worms. It has shown to be effective in the treatment of common liver fluke, pork trematode and poultry cestode.  Further, genistein is a phytoestrogen which has selective estrogen receptor modulator properties. It has been investigated in clinical trials as an alternative to classical hormone therapy to help prevent cardiovascular disease in postmenopausal women.    Natural sources of genistein include tofu, fava beans, soybeans, kudzu, and lupin., This molecule is a soy-derived isoflavone and phytoestrogen with antineoplastic activity. This molecule binds to and inhibits protein-tyrosine kinase, thereby disrupting signal transduction and inducing cell differentiation.  This agent also inhibits topoisomerase-II, leading to DNA fragmentation and apoptosis, and induces G2/M cell cycle arrest.  This molecule exhibits antioxidant, antiangiogenic, and immunosuppressive activities. (NCI04), This molecule is a natural product found in Pterocarpus indicus, Ficus septica, and other organisms with data available., This molecule is one of several known isoflavones. Isoflavones compounds, such as genistein and daidzein, are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. This molecule is a natural bioactive compound derived from legumes and has drawn because of its potentially beneficial effects on some human degenerative diseases. It has a weak estrogenic effect and is a well-known non-specific tyrosine kinase inhibitor at pharmacological doses. Epidemiological studies show that genistein intake is inversely associated with the risk of cardiovascular diseases. Data suggests a protective role of genistein in cardiovascular events. However, the mechanisms of the genistein action on vascular protective effects are unclear. Past extensive studies exploring its hypolipidemic effect resulted in contradictory data. This molecule also is a relatively poor antioxidant. However, genistein protects against pro-inflammatory factor-induced vascular endothelial barrier dysfunction and inhibits leukocyte-endothelium interaction, thereby modulating vascular inflammation, a major event in the pathogenesis of atherosclerosis. This molecule exerts a non-genomic action by targeting on important signaling molecules in vascular endothelial cells (ECs). This molecule rapidly activates endothelial nitric oxide synthase and production of nitric oxide in ECs. This genistein effect is novel since it is independent of its known effects, but mediated by the cyclic adenosine monophosphate/protein kinase A (cAMP/PKA) cascade. This molecule directly stimulates the plasma membrane-associated adenylate cyclases, leading to activation of the cAMP signaling pathway. In addition, genistein activates peroxisome proliferator-activated receptors, ligand-activated nuclear receptors important to normal vascular function. Furthermore, genistein reduces reactive oxygen species (ROS) by attenuating the expression of ROS-producing enzymes. These findings reveal the roles for genistein in the regulation of vascular function and provide a basis for further investigating its therapeutic potential for inflammatory-related vascular disease.  (A3190).",CHEMBL44,,
+[C][C][C][N][C][=N][C][Branch1][C][N][=C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=C],CCCNc1nc(N)c(C(O)c2cccnc2)s1,5.51,CMDCQWBXYHWZTH-UHFFFAOYSA-N,,,,CCCNc1nc(N)c(C(O)c2cccnc2)s1,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][N][N][=C][Ring2][Ring1][Branch1],COc1cccc(C(O)c2sc(Nc3ccccc3)nc2N)c1,5.51,SZSWMMVZQNXROS-UHFFFAOYSA-N,,,,COc1cccc(C(O)c2sc(Nc3ccccc3)nc2N)c1,
+[N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Ring2][Branch1][Ring1],NC(=O)C1CCNC(=O)C(CCCNC(=O)c2cnccn2)NC(=O)C(CC2CCCCC2)NC(=O)C(CCCc2ccccc2)NC(=O)C=CC(=O)N1,5.51,AHVVHIQCYBGACM-UHFFFAOYSA-N,,,,NC(=O)C1CCNC(=O)C(CCCNC(=O)c2cnccn2)NC(=O)C(CC2CCCCC2)NC(=O)C(CCCc2ccccc2)NC(=O)C=CC(=O)N1,
+[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][B][Branch1][C][O][O],CC(=O)NC(Cc1cccc2ccccc12)B(O)O,5.51,LVTLNDJMGVBXSL-UHFFFAOYSA-N,,,,CC(=O)NC(Cc1cccc2ccccc12)B(O)O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCSC)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCC(N)=O)C(=O)[O-],5.51,MZYJEOPFBINBJU-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCSC)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCC(N)=O)C(=O)[O-],
+[C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C],Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C,5.51,XGOYIMQSIKSOBS-UHFFFAOYSA-M,,,,Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][O],O=C1NC(=O)C2(N1)OC(CO)C(O)C(O)C2O,5.52,QRXBDPYWCAAAAI-UHFFFAOYSA-N,,,,O=C1NC(=O)C2(N1)OC(CO)C(O)C(O)C2O,
+[C][C][C][C][C][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O-1],CCCCCCC#Cc1ccccc1C=CC(=O)[O-],5.52,KRDSGPLHVQJFLM-UHFFFAOYSA-M,,,,CCCCCCC#Cc1ccccc1C=CC(=O)[O-],
+[NH3+1][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],5.52,RWSXRVCMGQZWBV-UHFFFAOYSA-M,7048684.0,"This molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.",,[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],
+[NH3+1][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],5.52,RWSXRVCMGQZWBV-UHFFFAOYSA-M,7048684.0,"This molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.",,[NH3+]C(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CCCNC(N)=[NH2+],5.52,VGABNAQMXSGCOP-UHFFFAOYSA-O,,,,CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CCCNC(N)=[NH2+],
+[C][C][C][NH2+1][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CC1C[NH2+]CCN1S(=O)(=O)c1cccc2cnccc12,5.52,BDVFVCGFMNCYPV-UHFFFAOYSA-O,,,,CC1C[NH2+]CCN1S(=O)(=O)c1cccc2cnccc12,
+[O][=C][Branch1][C][O-1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][C][Branch1][Ring2][C][Ring1][#Branch2][O][Ring1][=N],O=C([O-])C1CC2(C(=O)[O-])C=CC(O)C(C2)O1,5.52,KRZHNRULRHECRF-UHFFFAOYSA-L,46906091.0,"This molecule is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is a conjugate base of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid.",,O=C([O-])C1CC2(C(=O)[O-])C=CC(O)C(C2)O1,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C([NH3+])C(C)O)C(=O)NC(Cc1c[nH]cn1)C(=O)O,5.52,OFYXIPQGEGBVFO-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C([NH3+])C(C)O)C(=O)NC(Cc1c[nH]cn1)C(=O)O,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C([O-])c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1,5.52,JDVLYAYDIMUAAC-UHFFFAOYSA-M,3546460.0,"cid is 3546460,compound_name is 5-Bromo-2-[(4-chlorophenyl)sulfonylamino]benzoate,cid_paras is 3546460,Molecular_Weight is 389.63,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 387.90459,Monoisotopic_Mass is 387.90459,Topological_Polar_Surface_Area is 94.7,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is -1,Complexity is 468,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,5.52,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[O][=C][Branch2][Ring1][Ring1][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][Ring1][=Branch2][C][=C][C][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N],O=C(Sc1nnc(C(F)(F)F)[nH]1)c1ccc(C#Cc2ccccc2)o1,5.52,VNGWUVBXUIDQTK-UHFFFAOYSA-N,2822496.0,"This molecule is a member of furans, a member of triazoles, an organofluorine compound, a thioester and an acetylenic compound.",CHEMBL379642,,
+[C][C][C][=C][C][=C][Branch2][Ring1][P][C][=C][S][C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Ring1][P][=O][O][Ring2][Ring1][Branch2],CCc1ccc(C=C2SC(NC(C(=O)[O-])c3ccc(F)cc3)=NC2=O)o1,5.52,RNEACARJKXYVND-UHFFFAOYSA-M,,,,CCc1ccc(C=C2SC(NC(C(=O)[O-])c3ccc(F)cc3)=NC2=O)o1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=O)C(CCSC)NC(=O)C(C)NC(=O)C[NH3+])C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)[O-])C(C)CC)C(C)CC,5.52,JTVJRVISAHWEEK-UHFFFAOYSA-K,,,,CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=O)C(CCSC)NC(=O)C(C)NC(=O)C[NH3+])C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)[O-])C(C)CC)C(C)CC,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)O)C(C)O,5.52,JAMAWBXXKFGFGX-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)O)C(C)O,
+[O][C][C][O][C][Branch1][=C][O][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][=Branch1][O][C][Branch1][C][O][C][Ring1][#C][O],OCC1OC(OCC2[NH2+]CC(O)C2O)C(O)C1O,5.52,PBSLGNZVUDHZHD-UHFFFAOYSA-O,,,,OCC1OC(OCC2[NH2+]CC(O)C2O)C(O)C1O,
+[C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][C][Ring2][Ring1][=Branch1],CNC(=O)C[NH+]1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1,5.52,AJLILYAPRHIFAS-UHFFFAOYSA-O,,,,CNC(=O)C[NH+]1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-],5.52,JSMGXUXPORZMAI-UHFFFAOYSA-M,,,,NC(=[NH2+])NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CNC(=O)C(=O)[O-],5.52,BIMZLRFONYSTPT-UHFFFAOYSA-L,,,,O=C([O-])CNC(=O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][=N],O=C([O-])C1(O)CC(O)C(O)C(C(O)CO)O1,5.52,NNLZBVFSCVTSLA-UHFFFAOYSA-M,,,,O=C([O-])C1(O)CC(O)C(O)C(C(O)CO)O1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC(NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)[O-],5.52,ZWWMEDURALZMEV-UHFFFAOYSA-N,,,,NC(=[NH2+])NCCCC(NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)[O-],
+[C][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][=Branch2][NH2+1][C][C][O][C][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][C][Ring1][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Cn1ccnc1C([NH2+]CC1OC(n2ccc(=O)[nH]c2=O)CC1O)c1ccccc1,5.52,KPWKGDCQLFIJMC-UHFFFAOYSA-O,,,,Cn1ccnc1C([NH2+]CC1OC(n2ccc(=O)[nH]c2=O)CC1O)c1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CS)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(N)=O,5.52,ZGGKNQRPEHWBSY-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CS)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(N)=O,
+[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(Br)c1,5.52,HXGCQRJRUHDKKD-UHFFFAOYSA-N,17126994.0,"cid is 17126994,compound_name is 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide,cid_paras is 17126994,Molecular_Weight is 344.17,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 343.00687,Monoisotopic_Mass is 343.00687,Topological_Polar_Surface_Area is 83.6,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 369,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2031545,,
+[C][O][C][C][=C][Branch1][Ring1][C][O][C][=N][C][Branch1][C][C][=C][Ring1][=Branch2][O],COCc1c(CO)cnc(C)c1O,5.52,SVINQHQHARVZFF-UHFFFAOYSA-N,76581.0,This molecule is a member of pyridines.,CHEMBL1076875,,
+[C][C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],CCCCCCCCCCOc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])c1,5.52,PZXIQAYPKSOMHD-UHFFFAOYSA-M,,,,CCCCCCCCCCOc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])c1,
+[C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][S][C][C][Ring1][=Branch2],Cc1nc2c(c(=O)[nH]1)CSCC2,5.52,HRYKZAKEAVZGJD-UHFFFAOYSA-N,,,CHEMBL483348,,
+[C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][N][C][=C][Branch2][Ring1][O][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],C[NH+]1CCCC1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,5.53,LBFDERUQORUFIN-UHFFFAOYSA-O,,,,C[NH+]1CCCC1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(O)C([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)[O-],5.53,QXQMABKHLPLMRN-UHFFFAOYSA-P,,,,CC(O)C([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)[O-],
+[NH3+1][C][C][C][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][N][C][=C][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=N][Ring1][=C],[NH3+]CCC(C1CC=CC1)n1cc(-c2ncnc3[nH]ccc23)cn1,5.53,VMXRVFWJKSHYAE-UHFFFAOYSA-O,,,,[NH3+]CCC(C1CC=CC1)n1cc(-c2ncnc3[nH]ccc23)cn1,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O],Nc1ccccc1CO,5.54,VYFOAVADNIHPTR-UHFFFAOYSA-N,21439.0,This molecule is a natural product found in Justicia gendarussa with data available.,CHEMBL1235999,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],NC(=[NH2+])c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1,5.54,ZHCAYBOLUMAUQX-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1,
+[C][S][C][C][C][Branch2][#Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-],5.54,DDEBNSKIJKKGJW-UHFFFAOYSA-R,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,5.54,PJVWKTKQMONHTI-UHFFFAOYSA-N,54678486.0,"This molecule is an odorless and colorless solid. Used as a rodenticide for Norway rats and for house mice. (EPA, 1998)",CHEMBL1464,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Ring1][=Branch2],O=C([O-])c1ccc(B(O)O)cc1,5.54,SIAVMDKGVRXFAX-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(B(O)O)cc1,
+[C][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][P][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=N+1][Ring1][#Branch2][Ring1][=Branch1][=N][Ring1][S],CC(=O)Nc1nccc(-c2c(C)[nH]c3cccc[n+]23)n1,5.54,ZCRPPLDDHBLUES-UHFFFAOYSA-O,,,,CC(=O)Nc1nccc(-c2c(C)[nH]c3cccc[n+]23)n1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)O,5.54,XOYAWSIRDGPNNT-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)O,
+[O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring1][#C][NH1][Ring2][Ring1][Ring2],O=c1[nH]c(=O)c2[nH]c(=O)n(CC(O)C(O)C(O)CO)c2[nH]1,5.54,XIBHHWBJHOTHGZ-UHFFFAOYSA-N,,,,O=c1[nH]c(=O)c2[nH]c(=O)n(CC(O)C(O)C(O)CO)c2[nH]1,
+[C][N][C][=C][Branch1][O][NH1][C][=Branch1][C][=NH2+1][NH1][C][Ring1][#Branch1][=O][N][C][C][Ring1][N][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN1c2c([nH]c(=[NH2+])[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,5.54,ZNOVTXRBGFNYRX-UHFFFAOYSA-M,,,,CN1c2c([nH]c(=[NH2+])[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1,5.54,CAVCWRXFMNCBCM-UHFFFAOYSA-N,,,CHEMBL316308,,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],5.54,WBSCNDJQPKSPII-UHFFFAOYSA-Q,,,,[NH3+]CCCCC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],5.54,ODKSFYDXXFIFQN-UHFFFAOYSA-O,5231987.0,This molecule is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine.,,NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],
+[C][=C][C][=C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring2][Ring1][Branch2],C=CC=C=NC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1,5.54,HRIPYJHDIZVQQQ-UHFFFAOYSA-N,,,,C=CC=C=NC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1,
+[C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][C][=Branch1][C][=O][N][O],Cn1cc(C(=O)Cc2ccccc2)cc1C=CC(=O)NO,5.54,UFQOXIMRSMFQRI-UHFFFAOYSA-N,10379137.0,This molecule is an aromatic ketone.,,Cn1cc(C(=O)Cc2ccccc2)cc1C=CC(=O)NO,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C=O)CCC(N)=O,5.54,JCGFJONSCWHCNP-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C=O)CCC(N)=O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)CC)C(=O)NC(C)C(=O)[O-],5.54,CPDDZPIIXKYZCI-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)CC)C(=O)NC(C)C(=O)[O-],
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,5.54,XUFXOAAUWZOOIT-UHFFFAOYSA-O,86583399.0,This molecule is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[C][C][C][N][C][=N][C][Branch1][C][N][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][S][Ring1][P],CCCNc1nc(N)c(C(O)c2cccc([N+](=O)[O-])c2)s1,5.54,YEDJKBOUATYCEP-UHFFFAOYSA-N,,,,CCCNc1nc(N)c(C(O)c2cccc([N+](=O)[O-])c2)s1,
+[C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][Branch2][Ring2][Branch1][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=O][C][Branch1][C][O][C][Ring2][Ring1][=N][O][C][Branch1][C][C][=O],CC(=O)OC1C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C1OC(C)=O,5.54,SXOZSDJHGMAEGZ-UHFFFAOYSA-N,14825856.0,This molecule is a member of flavonoids and a glycoside.,CHEMBL3187298,,
+[C][C][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN1c2cc(N)ccc2-c2ccc(N)cc2C1c1ccccc1,5.54,XYJODUBPWNZLML-UHFFFAOYSA-N,,,,CCN1c2cc(N)ccc2-c2ccc(N)cc2C1c1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.54,LMSSLQMFSRYSML-UHFFFAOYSA-Q,,,,CC(C)CC([NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)C(Cc1c[nH]cn1)NC(=O)C[NH+](CC(=O)[O-])Cc1ccccc1,5.54,VJXRDRMNYWCCEG-UHFFFAOYSA-N,,,,COC(=O)C(Cc1c[nH]cn1)NC(=O)C[NH+](CC(=O)[O-])Cc1ccccc1,
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,5.54,KZNIFHPLKGYRTM-UHFFFAOYSA-N,5280443.0,"This molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells. It has a role as a metabolite and an antineoplastic agent. It is a conjugate acid of an apigenin-7-olate., This molecule is a natural product found in Verbascum lychnitis, Carex fraseriana, and other organisms with data available., This molecule is a plant-derived flavonoid that has significant promise as a skin cancer chemopreventive agent. This molecule inhibits the expression of involucrin (hINV), a marker of keratinocyte differentiation, is increased by differentiating agents via a protein kinase Cdelta (PKCdelta), Ras, MEKK1, MEK3 cascade that increases AP1 factor level and AP1 factor binding to DNA elements in the hINV promoter. This molecule suppresses the 12-O-tetradeconylphorbol-13-acetate-dependent increase in AP1 factor expression and binding to the hINV promoter and the increase in hINV promoter activity. This molecule also inhibits the increase in promoter activity observed following overexpression of PKCdelta, constitutively active Ras, or MEKK1. The suppression of PKCdelta activity is associated with reduced phosphorylation of PKCdelta-Y311. Activation of hINV promoter activity by the green tea polyphenol, (-)-epigellocathecin-3-gallate, is also inhibited by apigenin, suggesting that the two chemopreventive agents can produce opposing actions in keratinocytes. (A7924). This molecule, a flavone abundantly found in fruits and vegetables, exhibits antiproliferative, anti-inflammatory, and antimetastatic activities through poorly defined mechanisms. This flavonoid provides selective activity to promote caspase-dependent-apoptosis of leukemia cells and uncover an essential role of PKCdelta during the induction of apoptosis by apigenin. (A7925). This molecule markedly induces the expression of death receptor 5 (DR5) and synergistically acts with exogenous soluble recombinant human tumor necrosis factor-related apoptosis-inducing ligand (TRAIL) to induce apoptosis in malignant tumor cells. On the other hand, apigenin-mediated induction of DR5 expression is not observed in normal human peripheral blood mononuclear cells. Moreover, apigenin does not sensitize normal human peripheral blood mononuclear cells to TRAIL-induced apoptosis. (A7926).",CHEMBL28,,
+[C][O][C][C][N][C][=N][C][=C][C][=C][Branch1][=C][C][#C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][N][Ring2][Ring1][C][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1,5.54,RZXMIHOUHYSGJO-UHFFFAOYSA-N,,,CHEMBL3128042,,404355.0
+[O][=C][Branch1][C][O-1][C][C][=C][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][Ring1][=C][Cl][C][=C][Ring2][Ring1][=Branch2][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring2][Ring2][=Branch1],O=C([O-])c1cc(-c2ccc(CNC(=O)c3ccc(-c4ccc(C(=O)[O-])o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1,5.54,KMDVWGXHTUXJOW-UHFFFAOYSA-L,,,,O=C([O-])c1cc(-c2ccc(CNC(=O)c3ccc(-c4ccc(C(=O)[O-])o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1,
+[C][C][Branch2][Ring1][Ring1][N][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][O-1],CC(N=Cc1cc(C(N)=[NH2+])ccc1O)C(=O)[O-],5.55,VQBPHPNVVKXBPH-UHFFFAOYSA-N,,,,CC(N=Cc1cc(C(N)=[NH2+])ccc1O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Ring1][Branch2][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][O][O][Ring2][Ring1][Branch1],O=C([O-])C1=CC(O)C(O)C(OC2C(C(=O)[O-])OC(O)C(O)C2O)O1,5.55,LLVVMXFNKAHVEZ-UHFFFAOYSA-L,,,,O=C([O-])C1=CC(O)C(O)C(OC2C(C(=O)[O-])OC(O)C(O)C2O)O1,
+[C][S][C][C][C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,5.55,ZDMWYDKEYWBMHN-UHFFFAOYSA-K,,,,CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C],Cn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C,5.55,DHOOHIKQTUGDOW-UHFFFAOYSA-N,,,CHEMBL1232048,,228853.0
+[O][C][C][O][C][Branch2][Ring1][#Branch2][O][C][C][N+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][C][Ring1][N][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch1][O],OCC1OC(OC2C[N+]3C(CO)C(O)C(O)C3C2CO)C(O)C(O)C1O,5.55,YTRPWKVCJVJJDG-UHFFFAOYSA-N,,,,OCC1OC(OC2C[N+]3C(CO)C(O)C(O)C3C2CO)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][O][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][S],CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1,5.55,VXIOVOURIXSOTD-UHFFFAOYSA-O,,,,CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1,
+[O][=C][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][S],O=C(CCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1,5.55,HHWOKDABGQJATF-UHFFFAOYSA-N,,,CHEMBL1945701,,343569.0
+[C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],c1ccc2[nH]nnc2c1,5.55,QRUDEWIWKLJBPS-UHFFFAOYSA-N,7220.0,"This molecule appears as white to light tan crystals or white powder. No odor. (NTP, 1992), This molecule is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as an environmental contaminant and a xenobiotic.",CHEMBL84963,,
+[C][O][C][=C][C][=C][Branch2][Ring2][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][O][C][=Branch1][C][=NH2+1][N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],COc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(=[NH2+])N2)cc1,5.55,WCJQDRXUNINKDD-UHFFFAOYSA-O,,,,COc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(=[NH2+])N2)cc1,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O],O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O,5.55,OUQVKRKGTAUJQA-UHFFFAOYSA-M,152751551.0,"cid is 152751551,compound_name is 2-[(1-Chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetate,cid_paras is 152751551,Molecular_Weight is 279.65,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 279.0172594,Monoisotopic_Mass is 279.0172594,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is -1,Complexity is 360.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])c1ccccc1C(=O)[O-],5.55,XNGIFLGASWRNHJ-UHFFFAOYSA-L,181977.0,This molecule is a phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid. It has a role as a human xenobiotic metabolite. It is a dicarboxylic acid dianion and a phthalate. It is a conjugate base of a phthalate(1-).,,O=C([O-])c1ccccc1C(=O)[O-],
+[O][=C][N][C][C][C][=C][Branch1][=C][O][C][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1],O=C1NCCc2c(OCCCC[NH+]3CCCCC3)cccc21,5.55,RVOUDNBEIXGHJY-UHFFFAOYSA-O,,,,O=C1NCCc2c(OCCCC[NH+]3CCCCC3)cccc21,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(O)C1O,5.56,HOVAGTYPODGVJG-UHFFFAOYSA-N,2108.0,This molecule is a natural product found in Mazzaella membranacea with data available.,,COC1OC(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C)C(=O)[O-])C(C)C,5.56,ABHDHCLHUDTMHO-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C)C(=O)[O-])C(C)C,
+[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C],COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,5.56,VCKUSRYTPJJLNI-UHFFFAOYSA-N,5401.0,This molecule is a nonselective alpha-1 adrenergic antagonist used in the therapy of hypertension and benign prostatic hypertrophy. This molecule therapy is associated with a low rate of transient serum aminotransferase elevations and to rare instances of clinically apparent acute liver injury.,CHEMBL611,,
+[C][C][=Branch1][C][=O][N][C][NH2+1][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC(=O)NC1[NH2+]CC(CO)C(O)C1O,5.57,IWVRQJNSUOIUFV-UHFFFAOYSA-O,,,,CC(=O)NC1[NH2+]CC(CO)C(O)C1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O)C(C)O,5.57,NGRZMPLDSRJMCV-UHFFFAOYSA-Q,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O)C(C)O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][O][Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O,5.57,XDLNCXDPELOVTN-UHFFFAOYSA-S,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][O][=N][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)CC,5.57,UJXRGPPZOMZQQX-UHFFFAOYSA-T,,,,CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)CC,
+[C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CC(=O)NCCc1ccc(S(N)(=O)=O)cc1,5.57,IIMGUEXQORZTID-UHFFFAOYSA-N,,,,CC(=O)NCCc1ccc(S(N)(=O)=O)cc1,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][S],O=C([O-])CCCCCCCCCCOC(=O)S,5.57,XSZQJZYGKSSUAF-UHFFFAOYSA-M,,,,O=C([O-])CCCCCCCCCCOC(=O)S,
+[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1],CC(C)(CO)C(O)C(=O)NCCC(=O)[O-],5.57,GHOKWGTUZJEAQD-UHFFFAOYSA-M,5191579.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as an algal metabolite. It is a conjugate base of a pantothenic acid.",,CC(C)(CO)C(O)C(=O)NCCC(=O)[O-],
+[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],CC(C)C([NH3+])C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,5.57,TXCZGHBHNXNXMA-UHFFFAOYSA-O,,,,CC(C)C([NH3+])C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[O][=N][N+1][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=N[N+](=O)c1ccccc1,5.57,AXZZDWIKXYWPKC-UHFFFAOYSA-N,,,,O=N[N+](=O)c1ccccc1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][=Branch1][S][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][=Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][N][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][Ring2][Ring1][Branch2][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][Ring2][Ring2][=Branch1][N][C][Branch1][C][C][=O][C][Ring2][Branch1][Ring2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4[N+](C)(C)C)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O,5.57,WQUCMKJYZLSZGP-UHFFFAOYSA-O,139584483.0,This molecule is a natural product found in Streptomyces anulatus with data available.,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4[N+](C)(C)C)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(=O)CC(=O)c1ccccc1,5.57,JGKFWCXVYCDKDU-UHFFFAOYSA-M,,,,O=C([O-])C(=O)CC(=O)c1ccccc1,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][NH1][C][=N][N][Ring1][Branch1][Ring1][=Branch2],c1ccc2c(c1)nc1[nH]cnn12,5.57,UHMYOSZMUIJCFW-UHFFFAOYSA-N,,,,c1ccc2c(c1)nc1[nH]cnn12,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][NH2+1][C][Ring1][=Branch1],O=C([O-])c1cc(Br)ccc1NC1CCC[NH2+]C1,5.58,DFYNENBDVWMLFE-UHFFFAOYSA-N,,,,O=C([O-])c1cc(Br)ccc1NC1CCC[NH2+]C1,
+[C][C][C][C][C][Ring1][Ring1][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][N][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][Ring2][Ring2][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1],CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,5.58,XBFWBDXGSJKKQG-UHFFFAOYSA-N,,,,CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,
+[C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-],5.58,XXALTWVXNPIHKU-UHFFFAOYSA-Q,,,,CC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Branch2][=Branch1][C][C][C][Branch2][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][C][=C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][O][C][=C][C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][Ring1][S][=Ring1][O][=C][Ring2][Ring1][N][C][=C][Ring2][=Branch1][Ring1][O][C],COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2CC=CCC2)c2cccc(OCC(=O)NCc3c(O)ccc4cc5ccc(=O)cc-5oc34)c2)cc1OC,5.58,PDXCACVZWYLWMW-UHFFFAOYSA-N,,,,COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2CC=CCC2)c2cccc(OCC(=O)NCc3c(O)ccc4cc5ccc(=O)cc-5oc34)c2)cc1OC,
+[C][O][C][O][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][O][C][Branch1][C][O][C][Ring1][S][O][C],COC1OC(C)C(NC(=O)C(O)CCO)C(O)C1OC,5.59,NGGZJRAGGXAXNO-UHFFFAOYSA-N,,,,COC1OC(C)C(NC(=O)C(O)CCO)C(O)C1OC,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][Branch1][C][C][O],CCC(C)C([NH3+])C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)CC)C(C)O,5.59,ABTNVIGMSVCNMY-UHFFFAOYSA-M,,,,CCC(C)C([NH3+])C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)CC)C(C)O,
+[O][=C][Branch1][C][O-1][C][Branch1][C][F][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C([O-])C(F)=Cc1ccc(O)cc1,5.59,SBIZDOWXYPNTOJ-UHFFFAOYSA-M,,,,O=C([O-])C(F)=Cc1ccc(O)cc1,
+[C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][C][Branch1][Ring1][C][=O][C][C][C][Ring1][=Branch1],CC(C)C(NC(=O)NC1CCCC1)C(=O)N1CCC(NC(=O)C2CC2)C1C1(C=O)CCC1,5.59,GCDRFILPPBOJLM-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)NC1CCCC1)C(=O)N1CCC(NC(=O)C2CC2)C1C1(C=O)CCC1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCC(=O)[O-],5.59,IPCSVZSSVZVIGE-UHFFFAOYSA-M,504166.0,"This molecule is a long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a fatty acid anion 16:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a hexadecanoic acid.",,CCCCCCCCCCCCCCCC(=O)[O-],
+[C][O][C][=C][C][Branch2][Ring1][P][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2][=N][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O][C],COc1cc(-c2cnc(N)c(-c3ccc(C(=O)[O-])c(C)c3)n2)cc(OC)c1OC,5.59,AOAAZBKGFGSOFM-UHFFFAOYSA-M,,,,COc1cc(-c2cnc(N)c(-c3ccc(C(=O)[O-])c(C)c3)n2)cc(OC)c1OC,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][#C][NH2+1][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][Ring1][=Branch1],CC(C)CC([NH2+]CC(=O)C(c1ccccc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C1CCCCC1,5.59,VHDDRUTXAIHKQU-UHFFFAOYSA-L,,,,CC(C)CC([NH2+]CC(=O)C(c1ccccc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C1CCCCC1,
+[C][C][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring2][Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][S][O],CCCCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C1O,5.59,AQQQHYIVZWUINH-UHFFFAOYSA-N,156619159.0,"cid is 156619159,compound_name is CID 156619159,cid_paras is 156619159,Molecular_Weight is 574.6,XLogP3 is -3.4,Hydrogen_Bond_Donor_Count is 10,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 12,Exact_Mass is 574.24728525,Monoisotopic_Mass is 574.24728525,Topological_Polar_Surface_Area is 258,""Unit"":""A^2"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 718,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 15,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCOC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C1O,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][B][Branch1][C][O][O][C][Branch1][C][C][C],CSCCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(B(O)O)C(C)C,5.59,DMFGTDWQNDLTCE-UHFFFAOYSA-O,,,,CSCCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(B(O)O)C(C)C,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][=C][Ring1][=Branch1][Cl],[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cnccc1Cl,5.59,ZRBVLANXQQYBLM-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cnccc1Cl,
+[C][C][Branch1][C][C][N][=C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][N+1][C][C][C][Branch2][Ring1][S][S][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O][C][C][Ring2][Ring1][=Branch2],CC1(C)N=C2NC(=[NH2+])NC(=O)C2N=C1C(=O)NCC[N+]1CCC(SCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)CC1,5.59,KWFBPRVLLAREAV-UHFFFAOYSA-O,,,,CC1(C)N=C2NC(=[NH2+])NC(=O)C2N=C1C(=O)NCC[N+]1CCC(SCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)CC1,
+[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Br][C][Branch1][C][O][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1],Cc1ccc2c(c1Br)C(O)(CC(=O)c1ccc3c(c1)OCO3)C(=O)N2,5.59,SJXSNMXBXJIRLV-UHFFFAOYSA-N,,,,Cc1ccc2c(c1Br)C(O)(CC(=O)c1ccc3c(c1)OCO3)C(=O)N2,
+[C][O][C][=C][C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][C][Branch1][C][N][=N][N+1][Ring1][=C][=Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1],COc1cc(Cc2nc3ccccc3c3[nH]c(N)n[n+]23)cc(OC)c1,5.59,OOUWYRBLMZEUGI-UHFFFAOYSA-O,,,,COc1cc(Cc2nc3ccccc3c3[nH]c(N)n[n+]23)cc(OC)c1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N+2][#N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2],CC(C)CC(NC(=O)C(Cc1ccccc1)N=[N+2]#N)C(=O)NC(CC(C)C)C(=O)NC(CCS(C)(=O)=O)Cc1ccc(C[NH3+])cc1,5.59,MEYUUVROFFQGRA-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)N=[N+2]#N)C(=O)NC(CC(C)C)C(=O)NC(CCS(C)(=O)=O)Cc1ccc(C[NH3+])cc1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][N][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][Ring1][O][=Ring1][Branch2],COc1ccccc1-c1noc2nc(C)[nH]c(=O)c12,5.59,XCLPDGVIHJQQOR-UHFFFAOYSA-N,,,CHEMBL4778111,,681015.0
+[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][#Branch2],Cc1ccc(C(C)C)c(O)c1,5.6,MGSRCZKZVOBKFT-UHFFFAOYSA-N,6989.0,This molecule is a phenol that is a natural monoterpene derivative of cymene. It has a role as a volatile oil component. It is a member of phenols and a monoterpenoid. It derives from a hydride of a p-cymene.,CHEMBL29411,,
+[C][NH1+1][C][C][C][Branch2][Ring2][Ring2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][Ring2][Ring1][Ring2][=Ring1][=C][C][Branch1][C][O][C][Ring2][Ring1][O],C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,5.6,BIIVYFLTOXDAOV-UHFFFAOYSA-O,29410661.0,This molecule is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of an alvocidib.,,C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,
+[C][C][=Branch1][C][=O][N][O],CC(=O)NO,5.6,RRUDCFGSUDOHDG-UHFFFAOYSA-N,1990.0,This molecule is a member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group. It has a role as an EC 3.5.1.5 (urease) inhibitor and an algal metabolite. It is functionally related to an acetamide. It is a tautomer of a N-hydroxyacetimidic acid.,CHEMBL734,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)[O-],5.6,NDRNZUNQVRJHNT-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)[O-],
+[C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][O],CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(C=O)CO,5.6,PYBFHGZIAUBYEL-UHFFFAOYSA-Q,,,,CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(C=O)CO,
+[O][=C][Branch1][C][O-1][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=C][Ring1][Branch2],O=C([O-])CCc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12,5.6,KNBSYZNKEAWABY-UHFFFAOYSA-L,6919076.0,"cid is 6919076,compound_name is 3-(2-carboxylatoethyl)-4,6-dichloro-1H-indole-2-carboxylate,cid_paras is 6919076,Molecular_Weight is 300.09,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 298.9752131,Monoisotopic_Mass is 298.9752131,Topological_Polar_Surface_Area is 96,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is -2,Complexity is 368,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CCc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12,
+[O][=C][NH1][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],O=c1[nH]cnc2nc[nH]c12,5.6,FDGQSTZJBFJUBT-UHFFFAOYSA-N,135398638.0,This molecule is a purine and a reaction intermediate in the metabolism of adenosine and in the formation of nucleic acids by the salvage pathway.,CHEMBL1427,,
+[C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(NC(=O)C1CCC[NH2+]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],5.6,KCCXRLNOYJTXDB-UHFFFAOYSA-S,,,,CC(NC(=O)C1CCC[NH2+]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][N][Ring1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1cccc(C(=O)[O-])c1,5.6,AQIMGTQPGXDDPP-UHFFFAOYSA-L,,,,CNC(=O)C1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1cccc(C(=O)[O-])c1,
+[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,5.6,AUNGANRZJHBGPY-UHFFFAOYSA-N,1072.0,"This molecule is a natural product found in Syzygium, Eremothecium gossypii, and Aspergillus unilateralis with data available.",CHEMBL511565,,180003.0
+[C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CCCC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,5.6,ITVRELFVFCOUMV-UHFFFAOYSA-N,11509180.0,"cid is 11509180,compound_name is [[(3r,4r,5s,6r)-3-(Butanoylamino)-4,5-Dihydroxy-6-(Hydroxymethyl)oxan-2-Ylidene]amino] N-Phenylcarbamate,cid_paras is 11509180,Molecular_Weight is 381.4,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 381.15360008,Monoisotopic_Mass is 381.15360008,Topological_Polar_Surface_Area is 150,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 537,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][P][C],Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C,5.6,BFRVAZYYGGLHQS-UHFFFAOYSA-N,,,CHEMBL1229712,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(O)OC(CO)C(O)C1O,5.6,OVRNDRQMDRJTHS-UHFFFAOYSA-N,899.0,This molecule is a N-acyl-hexosamine.,CHEMBL83479,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(O)OC(CO)C(O)C1O,5.6,OVRNDRQMDRJTHS-UHFFFAOYSA-N,899.0,This molecule is a N-acyl-hexosamine.,CHEMBL83479,,
+[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O],CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,5.6,NDDAHWYSQHTHNT-UHFFFAOYSA-N,3702.0,"This molecule is a sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has a role as an antihypertensive agent and a diuretic. It is a member of indoles, an organochlorine compound and a sulfonamide. It is functionally related to a benzamide.",CHEMBL406,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][P][C][C][Branch1][C][NH3+1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][S][O],Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,5.6,LMXOHSDXUQEUSF-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][O][C][C][O][C][Branch2][Ring2][=N][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][Ring1][Branch2][Branch1][C][C][C][=C][C][Branch1][N][C][C][C][Ring1][Branch1][Branch1][C][O][C][O][C][C][Branch1][C][C][C][Ring2][Ring1][#Branch1][O][C][Branch1][C][O][C][O][C][O][C][Ring2][Ring2][Ring1][Ring1][Branch1][O][C][Ring1][Branch1][Branch1][C][C][C][C][O][C][=O],COCC1OC(OC2C3=C(C(C)C)CCC3(C)C=C3C(CCC3(O)COC)C(C)C2O)C(O)C2OC3OC12OC3(C)CCOC=O,5.6,CNGPQGIMXIOGEW-UHFFFAOYSA-N,,,,COCC1OC(OC2C3=C(C(C)C)CCC3(C)C=C3C(CCC3(O)COC)C(C)C2O)C(O)C2OC3OC12OC3(C)CCOC=O,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O-1],O=C([O-])C(O)(O)C(F)(F)C(=O)[O-],5.6,PNUBNHHFDUCRFW-UHFFFAOYSA-L,,,,O=C([O-])C(O)(O)C(F)(F)C(=O)[O-],
+[C][C][C][C][=Branch1][C][=O][N][C][NH1][N][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][S][Ring1][=N],CCCC(=O)Nc1[nH]nc2cc(Cl)c(-c3ccccc3)cc12,5.6,WGVVIVGNBSSANI-UHFFFAOYSA-N,,,CHEMBL1095040,,215740.0
+[O][=C][Branch1][C][O-1][C][S][C][=C][C][=Ring1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C([O-])c1sccc1SCc1ccc(Cl)c(Cl)c1,5.6,UCHDVTOVFHVWOS-UHFFFAOYSA-M,,,,O=C([O-])c1sccc1SCc1ccc(Cl)c(Cl)c1,
+[O][=C][Branch1][C][O-1][C][S][C][=C][C][=Ring1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C([O-])c1sccc1SCc1ccc(Cl)c(Cl)c1,5.6,UCHDVTOVFHVWOS-UHFFFAOYSA-M,,,,O=C([O-])c1sccc1SCc1ccc(Cl)c(Cl)c1,
+[C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][C][C][Branch1][C][O][C][Ring2][Ring1][Branch1][Ring2][Ring1][C][C],CC(CCC(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,5.6,BHQCQFFYRZLCQQ-UHFFFAOYSA-M,,,,CC(CCC(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,
+[C][O][C][=C][C][=C][Branch1][C][N][N][=C][Branch1][#Branch2][N][C][C][C][N+1][Branch1][C][C][C][N][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C][C][C][C][C][NH3+1],COc1cc2c(N)nc(NCCC[N+](C)C)nc2cc1OCCCCC[NH3+],5.6,YUBPXVGBZNFLCG-UHFFFAOYSA-O,,,,COc1cc2c(N)nc(NCCC[N+](C)C)nc2cc1OCCCCC[NH3+],
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][C][NH2+1][C][C][Ring1][=Branch1],Nc1ncnc2c1cnn2CC1CC[NH2+]CC1,5.6,WIWYTHZSXOQVGK-UHFFFAOYSA-O,,,,Nc1ncnc2c1cnn2CC1CC[NH2+]CC1,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][P],CC[NH+](CC)CCNS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1,5.6,NBPRMWUQGSKNES-UHFFFAOYSA-O,,,,CC[NH+](CC)CCNS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)C)C(C)O,5.6,ZBZPKVJFHRHDTA-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)C)C(C)O,
+[O][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],Oc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1,5.6,QHKYPYXTTXKZST-UHFFFAOYSA-N,5169.0,"These molecules is a member of the class of imidazoles that is 1H-imidazole in which the hydrogens at positions 2, 4, and 5 are replaced by 4-hydroxyphenyl, pyridin-4-yl, and 4-fluorophenyl groups, respectively. It is a widely used inhibitor of mitogen-activated protein kinase (MAPK) alpha and beta. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an apoptosis inducer. It is a member of imidazoles, a member of phenols, a member of pyridines and an organofluorine compound.",CHEMBL278041,,6381.0
+[C][C][Branch1][C][C][C][C][Branch2][O][S][N][C][=Branch1][C][=O][C][C][S][S][C][C][S][S][C][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][Ring2][Ring2][S][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][Ring2][#Branch1][=N][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C1CSSC2CSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C[NH3+])C2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,5.6,XITAQLFLYSJWLM-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CSSC2CSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(NC(=O)C[NH3+])C2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C],Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,5.61,VREFGVBLTWBCJP-UHFFFAOYSA-N,2118.0,"This molecule is an orally available benzodiazepine used predominantly for therapy of anxiety. As with most benzodiazepines, alprazolam t has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from alprazolam has been reported but is very rare.",CHEMBL661,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,5.62,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C][Ring1][P][Ring2][Ring1][=Branch1],CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,5.62,PCZOHLXUXFIOCF-UHFFFAOYSA-N,3962.0,This molecule is a natural product found in Aspergillus terreus with data available.,CHEMBL3186637,,
+[N][C][=Branch1][C][=NH2+1][N][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],NC(=[NH2+])Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,5.62,YQPLKJCBEOVDBS-UHFFFAOYSA-O,,,,NC(=[NH2+])Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1,
+[C][S][C][C][C][Branch2][O][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O],CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)O,5.62,QNUKRIQTRBVMPQ-UHFFFAOYSA-S,,,,CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)O,
+[C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][S],CCCCCCCCCCOC(=O)S,5.62,RFWUWWWJCLPVPT-UHFFFAOYSA-N,14812933.0,"cid is 14812933,compound_name is O-Decyl Hydrogen Thiocarbonate,cid_paras is 14812933,Molecular_Weight is 218.36,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 10,Exact_Mass is 218.13405111,Monoisotopic_Mass is 218.13405111,Topological_Polar_Surface_Area is 27.3,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 137,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCCCOC(=O)S,
+[C][O][C][=C][C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][N][=C][Ring2][Ring1][C][N][=C][C][=C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][O-1],COc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)[O-],5.62,QYMUPWSODGEMOO-UHFFFAOYSA-M,,,,COc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O,5.62,LESUXRIPZAHQCS-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O,
+[C][C][=C][C][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][C][Ring1][O][C],CC1=CC([NH3+])c2ccccc2N1CCCCCCCCCCN1c2ccccc2C(N)=CC1C,5.62,MNJJKHQTSIWJCG-UHFFFAOYSA-O,,,,CC1=CC([NH3+])c2ccccc2N1CCCCCCCCCCN1c2ccccc2C(N)=CC1C,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O)C(C)O,5.62,SKXLFLMRNPNEGK-UHFFFAOYSA-Q,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O)C(C)O,
+[NH3+1][C][C][C][C][=Branch1][C][=O][O-1],[NH3+]CCCC(=O)[O-],5.62,BTCSSZJGUNDROE-UHFFFAOYSA-N,6992099.0,"CID is 6992099,compound_name is 4-Aminobutanoate,cid_paras is 6992099,Molecular_Weight is 103.12,XLogP3 is -2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 103.06332853,Monoisotopic_Mass is 103.06332853,Topological_Polar_Surface_Area is 67.8,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 57.2,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Melting_Point is 203°C,Solubility is 1300.0mg/mL",CHEMBL96,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][Ring1][P][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1nc(NCc1ccc3ccccc3n1)n2C1OC(CO)C(O)C1O,5.62,NAHSCHKAPXMNFP-UHFFFAOYSA-N,,,,Nc1ncnc2c1nc(NCc1ccc3ccccc3n1)n2C1OC(CO)C(O)C1O,
+[C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][C][=C][Ring1][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#Branch2],Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1,5.62,QNAZTOHXCZPOSA-UHFFFAOYSA-M,,,,Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=O][C][Branch1][C][C][C],CCC(C)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C([NH3+])C(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(N)=O)C(C)C,5.62,FQRFNDLRSMCMHR-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C([NH3+])C(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(N)=O)C(C)C,
+[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(C(F)(F)F)c1,5.62,DVYVZPGHRBVPAG-UHFFFAOYSA-N,,,CHEMBL2031551,,
+[N][C][=C][C][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2],Nc1ccc2c(NC3CC3)nc(-c3ccccc3)nc2c1,5.62,WCANXWUISJCJOB-UHFFFAOYSA-N,,,,Nc1ccc2c(NC3CC3)nc(-c3ccccc3)nc2c1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(Cl)Cc1ccccc1,5.62,LIDRHDRWTSPELB-UHFFFAOYSA-M,,,,O=C([O-])C(Cl)Cc1ccccc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)[O-])C(C)C)C(C)C,5.62,AEKSFAZDSMWHOB-UHFFFAOYSA-M,,,,CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)[O-])C(C)C)C(C)C,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,5.62,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[C][S][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CSCCC(NC(=O)C(C)[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)[O-])C(C)C,5.62,GTYUCPMTSNCPHL-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C(C)[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)[O-])C(C)C,
+[C][N][C][=C][Branch2][Ring1][Ring2][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][Ring1][=N][=O][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][NH3+1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][C][=N+1][Ring1][Branch1][C][C][C][Ring2][Ring1][S],Cn1c2c(c(-c3cccc(Cl)c3)cc1=O)C=C(C([NH3+])(c1ccc(Cl)cc1)C1CNC=[N+]1C)CC2,5.62,YPBMAWWWOUQVMP-UHFFFAOYSA-P,,,,Cn1c2c(c(-c3cccc(Cl)c3)cc1=O)C=C(C([NH3+])(c1ccc(Cl)cc1)C1CNC=[N+]1C)CC2,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,5.62,IRIAEXORFWYRCZ-UHFFFAOYSA-N,2347.0,This molecule appears as a clear colorless liquid with a mild odor. Primary hazard is to the environment. Immediate steps should be taken to limit spread to the environment. Easily penetrates the soil to contaminate groundwater and nearby waterways.,CHEMBL1450327,,273954.0
+[C][C][C][C][Branch2][=C][Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][O][O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Branch2][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][C][=C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch1][=O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)CN1CC=CCCC(=O)NC(CC(N)=O)C(=O)NC(C(C)CC)C1=O)C(C)C)C(C)CC)C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C,5.62,ZRMPREGDSAQRRM-UHFFFAOYSA-P,,,,CCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)CN1CC=CCCC(=O)NC(CC(N)=O)C(=O)NC(C(C)CC)C1=O)C(C)C)C(C)CC)C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)O,5.62,LWMJKQVUHLNKTH-UHFFFAOYSA-M,,,,CC([NH3+])C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)O,
+[C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][C],Cc1ccc(OCC(O)C[NH2+]C2Cc3ccccc3C2)cc1C,5.62,ZDNVKJORSKCXID-UHFFFAOYSA-O,,,,Cc1ccc(OCC(O)C[NH2+]C2Cc3ccccc3C2)cc1C,
+[N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][S][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][Ring2][Branch1][N][=O],NC(=O)CCC1NC(=O)C2CCCN2C(=O)C(Cc2c[nH]cn2)NC(=O)CCCCSCC(C(=O)NC(CCCC[NH3+])C(N)=O)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC1=O,5.63,RUSBNQOMMKWYMS-UHFFFAOYSA-O,,,,NC(=O)CCC1NC(=O)C2CCCN2C(=O)C(Cc2c[nH]cn2)NC(=O)CCCCSCC(C(=O)NC(CCCC[NH3+])C(N)=O)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC1=O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,5.63,XDRYMKDFEDOLFX-UHFFFAOYSA-P,22956467.0,This molecule is a carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of a pentamidine.,,NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCC(=O)[O-],5.63,IPCSVZSSVZVIGE-UHFFFAOYSA-M,504166.0,"This molecule is a long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a fatty acid anion 16:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a hexadecanoic acid.",,CCCCCCCCCCCCCCCC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1],O=C([O-])c1ccccc1NCc1ccco1,5.63,CKOPWCOBXHDAOZ-UHFFFAOYSA-M,6926372.0,"cid is 6926372,compound_name is 2-(Furan-2-ylmethylamino)benzoate,cid_paras is 6926372,Molecular_Weight is 216.21,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 216.066068181,Monoisotopic_Mass is 216.066068181,Topological_Polar_Surface_Area is 65.3,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is -1,Complexity is 239,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccccc1NCc1ccco1,
+[NH3+1][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1],[NH3+]C(CS)C(=O)[O-],5.64,XUJNEKJLAYXESH-UHFFFAOYSA-N,594.0,"This molecule is a sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has a role as a fundamental metabolite. It is an alpha-amino acid, a polar amino acid and a sulfur-containing amino acid. It contains a sulfanylmethyl group. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion.",CHEMBL54943,,28138.0
+[Cl][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],Clc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,5.64,OUEGMEMDEAOAEG-UHFFFAOYSA-N,,,CHEMBL341273,,
+[NH3+1][C][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],5.64,XUIIKFGFIJCVMT-UHFFFAOYSA-N,853.0,"This molecule is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.",CHEMBL42115,,21991.0
+[O][=C][N][C][=Branch1][C][=S][N][C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=C1NC(=S)NC12OC(CO)C(O)C(O)C2O,5.64,OEWLGQKSTDZKFN-UHFFFAOYSA-N,3681220.0,"cid is 3681220,compound_name is 8,9,10-Trihydroxy-7-(hydroxymethyl)-2-sulfanylidene-6-oxa-1,3-diazaspiro[4.5]decan-4-one,cid_paras is 3681220,Molecular_Weight is 264.26,XLogP3 is -2.8,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 1,Exact_Mass is 264.04160728,Monoisotopic_Mass is 264.04160728,Topological_Polar_Surface_Area is 163,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 366,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C1NC(=S)NC12OC(CO)C(O)C(O)C2O,
+[C][C][Branch1][C][C][S][C][Branch2][Ring1][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][Ring2][Ring1][O][C][=Branch1][C][=O][O-1],CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+]C1C(=O)[O-],5.64,UDMBRVGTYILYDX-UHFFFAOYSA-N,,,,CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+]C1C(=O)[O-],
+[O][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][N][=N][NH1][N][=Ring1][Branch1],O=C(CC(=O)c1c[nH]c2ccc(Cl)cc12)c1nn[nH]n1,5.64,JMBXYLPAKNXICJ-UHFFFAOYSA-N,,,CHEMBL4451391,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][S][C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring1][C][C][C][C][NH1+1][Ring1][Branch1][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C],NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(C4CC4)C3C3CCC[NH+]32)cc1,5.64,XYMBMAVAMICSMV-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(C4CC4)C3C3CCC[NH+]32)cc1,
+[C][N][C][C][C][Branch1][Branch1][C][Ring1][Branch1][=O][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1+1][C][C][C][C][Ring2][Ring1][Ring1][Ring1][Branch1],CN1CC2C(C1=O)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21,5.64,VWFONOURNIMMMC-UHFFFAOYSA-P,,,,CN1CC2C(C1=O)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21,
+[O][=C][Branch1][C][O-1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CC(=O)NC(CS)Cc1ccccc1,5.64,REPVVNYZORKKPQ-UHFFFAOYSA-M,,,,O=C([O-])CC(=O)NC(CS)Cc1ccccc1,
+[O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][NH2+1][C][C][Ring1][#Branch1],O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1,5.64,NGOGFTYYXHNFQH-UHFFFAOYSA-O,25271908.0,This molecule is a secondary ammonium ion that is the conjugate acid of fasudil arising from the protonation of the diazepane ring; major species at pH 7.3. It is a conjugate acid of a fasudil.,,O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][S],CN(C)C(=O)c1cc(-c2[nH]ncc2-c2ccccc2)c[nH]1,5.64,OPBUUQBZKJSWTN-UHFFFAOYSA-N,1473242.0,"CID is 1473242,compound_name is N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide,cid_paras is 1473242,Molecular_Weight is 280.32,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 280.13241115,Monoisotopic_Mass is 280.13241115,Topological_Polar_Surface_Area is 64.8,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 367.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL219841,,
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][#Branch1],Cc1ccc(C(=O)NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1,5.64,DUVVGYBLYHSFMV-UHFFFAOYSA-N,,,,Cc1ccc(C(=O)NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O],C[N+](C)(C)CCO,5.64,OEYIOHPDSNJKLS-UHFFFAOYSA-N,305.0,"This molecule is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.",CHEMBL920,,
+[O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1,5.64,TUVCWJQQGGETHL-UHFFFAOYSA-N,9884685.0,"This molecule is an organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a member of phenols, an organic heterotricyclic compound, a tertiary amino compound and an aromatic amine., This molecule is an inhibitor of p110α of class I PI3K.",CHEMBL573339,,
+[C][O][C][=C][C][Branch2][Ring1][=N][C][=C][N][=C][Branch1][C][N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],COc1cc(-c2cnc(N)c(-c3ccc(C(=O)[O-])cc3)n2)cc(OC)c1OC,5.64,JOVBKEMPKRSFDQ-UHFFFAOYSA-M,,,,COc1cc(-c2cnc(N)c(-c3ccc(C(=O)[O-])cc3)n2)cc(OC)c1OC,
+[C][N][C][C][=C][Branch1][N][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][C][=Branch1][O][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Ring1][Branch1][O][C][O][Ring1][Branch2],CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,5.64,CIUHLXZTZWTVFL-UHFFFAOYSA-N,124069.0,"This molecule is a benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has a role as a metabolite and an antifungal agent. It derives from a hydride of a sanguinarine.",CHEMBL465678,,
+[C][O][C][=Branch1][C][=O][N][=C][C][=C][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][Ring1][C][O][C][Ring1][Branch2][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][SH1+1][=Branch1][C][=O][O-1],COC(=O)N=c1ccn2c(c1)C=C(CO)C2[NH2+]C(C(=O)[O-])C(C)(C)[SH+](=O)[O-],5.64,ZTXRSOWGXQJJNH-UHFFFAOYSA-N,,,,COC(=O)N=c1ccn2c(c1)C=C(CO)C2[NH2+]C(C(=O)[O-])C(C)(C)[SH+](=O)[O-],
+[C][S][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CSCCC(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C,5.64,UWWQCBIEENGRAP-UHFFFAOYSA-K,,,,CSCCC(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C,
+[C][C][=C][C][=C][Branch2][Ring2][=N][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][N+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring2][C],Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[N+]3CCOCC3)cc2)cc1,5.64,NIXIPLXQRBXSNS-UHFFFAOYSA-N,,,,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[N+]3CCOCC3)cc2)cc1,
+[O][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][S][C][=C][Ring1][Branch2][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],O=C(c1ccc(CS)cc1)N1CCC(Cc2ccccc2)CC1,5.64,QSNLIFFBXQTBAE-UHFFFAOYSA-N,,,,O=C(c1ccc(CS)cc1)N1CCC(Cc2ccccc2)CC1,
+[O][=C][Branch2][Ring1][=Branch2][C][C][C][=C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Ring1][O][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCC1=CC(O)(C(=O)[O-])CC(O)C1O)Nc1ccccc1,5.64,QMDHWBHWONVFOM-UHFFFAOYSA-M,,,,O=C(CCC1=CC(O)(C(=O)[O-])CC(O)C1O)Nc1ccccc1,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][N][=Ring2][Ring1][=C],CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC(=O)N2CCS(=O)(=O)CC2)n1,5.64,ZTXJXRZDKINTFZ-UHFFFAOYSA-N,11540303.0,"cid is 11540303,compound_name is 1-{3-Tert-Butyl-1-[2-(1,1-Dioxidothiomorpholin-4-Yl)-2-Oxoethyl]-1h-Pyrazol-5-Yl}-3-Naphthalen-2-Ylurea,cid_paras is 11540303,Molecular_Weight is 483.6,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 483.19402560,Monoisotopic_Mass is 483.19402560,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 838,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1929210,,340836.0
+[C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][#Branch2][C][C][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,5.64,LMIUALQNZXJHOG-UHFFFAOYSA-N,,,,CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,
+[C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=C][Ring1][=N],Cc1c(C(=O)NCc2cccc3ccccc23)oc2cccc(OC3CC[NH2+]CC3)c12,5.64,JDZKIYVLMLQBQF-UHFFFAOYSA-O,,,,Cc1c(C(=O)NCc2cccc3ccccc23)oc2cccc(OC3CC[NH2+]CC3)c12,
+[O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring1],O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,5.64,FTVWIRXFELQLPI-UHFFFAOYSA-N,932.0,"This molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones., This molecule is a natural product found in Prunus mume, Helichrysum cephaloideum, and other organisms with data available.",CHEMBL32571,,14395.0
+[C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Branch1][C][C][N][=C][C][=C][C][Branch1][C][Br][=C][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COC(C(=O)[O-])c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1,5.64,BNDPDYQQAJUJPY-UHFFFAOYSA-M,,,,COC(C(=O)[O-])c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1,
+[C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][N+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)C)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O,5.64,WRYWZSVORNEPAB-UHFFFAOYSA-O,,,,CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)C)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O,
+[N][#C][C][=Branch1][#Branch2][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],N#CC(=Cc1ccncc1)C(=O)NCc1ccccc1,5.64,JGNYTGFSGUFNSH-UHFFFAOYSA-N,,,,N#CC(=Cc1ccncc1)C(=O)NCc1ccccc1,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],O=C([O-])C1CCCCC1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O,5.64,LNENLABLFGGAFF-UHFFFAOYSA-M,,,,O=C([O-])C1CCCCC1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O,
+[O][C][C][O][C][Branch2][Branch1][#C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,5.64,LUEWUZLMQUOBSB-UHFFFAOYSA-N,870.0,This molecule is a natural product found in Aloe maculata and Hamamotoa singularis with data available.,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[NH3+1][C][Branch1][=N][C][S][C][C][B-1][Branch1][C][O][Branch1][C][O][O][C][=Branch1][C][=O][O-1],[NH3+]C(CSCC[B-](O)(O)O)C(=O)[O-],5.65,XLVRIIJULVQAMP-UHFFFAOYSA-N,,,,[NH3+]C(CSCC[B-](O)(O)O)C(=O)[O-],
+[O][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=CC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1,5.65,PXDYPUGCCJQJLY-UHFFFAOYSA-N,,,,O=CC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)[O-],5.65,JGHGMUNVRGRNMH-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][NH2+1][C][C][C][C][C][Branch2][#Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],C[NH2+]CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CO)C(=O)[O-],5.65,TXUBHIBXYTZNMX-UHFFFAOYSA-Q,,,,C[NH2+]CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CO)C(=O)[O-],
+[C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][N+1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1],CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,5.66,ZDWVWKDAWBGPDN-UHFFFAOYSA-O,4939.0,This molecule is a quaternary ammonium ion and a member of phenanthridines. It has a role as an intercalator and a fluorochrome.,CHEMBL332935,,
+[O][=C][Branch1][C][O-1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=C([O-])C(Cc1ccccc1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1Cl,5.66,LAJJKGIZTCCOHY-UHFFFAOYSA-M,,,,O=C([O-])C(Cc1ccccc1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1Cl,
+[O][=C][Branch1][C][O-1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][S][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=C([O-])C(Cc1ccccc1)N(Cc1ccc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl,5.66,YBULOUKTPCHXAL-UHFFFAOYSA-M,,,,O=C([O-])C(Cc1ccccc1)N(Cc1ccc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl,
+[C][C][=Branch1][C][=O][N][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][Ring1][C][O][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Ring2][=O],CC(=O)NC(=Cc1ccc(CC(=O)[O-])c(CO)c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,5.66,OGIUQFPZEILRPM-UHFFFAOYSA-M,,,,CC(=O)NC(=Cc1ccc(CC(=O)[O-])c(CO)c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,
+[C][C][=N][C][Branch1][C][C][=C][Branch1][#C][C][=C][C][=N][C][Branch1][Branch1][N][C][=N][O][=N][Ring1][#Branch2][S][Ring1][S],Cc1nc(C)c(-c2ccnc(NC=NO)n2)s1,5.66,OVKZTPFHUYGZBI-UHFFFAOYSA-N,9547884.0,"cid is 9547884,compound_name is N-[4-(2,4-Dimethyl-1,3-thiazol-5-YL)pyrimidin-2-YL]-N'-hydroxyimidoformamide,cid_paras is 9547884,Molecular_Weight is 249.29,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 249.06843116,Monoisotopic_Mass is 249.06843116,Topological_Polar_Surface_Area is 112,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 277,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Solubility is 34[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1231801,,
+[C][C][=C][C][=C][C][Branch1][#Branch2][C][C][C][NH1+1][Branch1][C][O][C][O][=N][Ring1][=N],Cc1cccc(CCC[NH+](O)CO)n1,5.66,JTAFMSPHDMODOW-UHFFFAOYSA-O,,,,Cc1cccc(CCC[NH+](O)CO)n1,
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)OC)C(C)CC,5.66,DBIKHYQAFJUSSN-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)OC)C(C)CC,
+[O][=C][NH1][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][S],O=c1[nH]ccc2c(S(=O)(=O)N3CCC[NH2+]CC3)cccc12,5.66,ZAVGJDAFCZAWSZ-UHFFFAOYSA-O,,,,O=c1[nH]ccc2c(S(=O)(=O)N3CCC[NH2+]CC3)cccc12,
+[C][C][=C][C][Branch2][Ring2][S][N][C][=C][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch1][S][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=N][Ring2][Ring1][#Branch2][=N][NH1][Ring2][Ring1][S],Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,5.66,GCIKSSRWRFVXBI-UHFFFAOYSA-O,,,,Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O],CCC(C)C(NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NCC(=O)O,5.66,FJTSUKGHYFKDLG-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NCC(=O)O,
+[C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O],CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCO,5.66,UUOOAGBWJUGBMV-UHFFFAOYSA-N,,,,CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCO,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][S][S][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][N][C][Ring2][Branch2][S][=O],CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])CSSCC(C(=O)NC(C)C(=O)NC(C)C(=O)O)NC1=O,5.66,FASHEBOXCIVNGR-UHFFFAOYSA-N,,,,CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])CSSCC(C(=O)NC(C)C(=O)NC(C)C(=O)O)NC1=O,
+[C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][#Branch2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O],CCC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O)C(C)O,5.66,DLDHBDSGGOUPPV-UHFFFAOYSA-O,,,,CCC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O)C(C)O,
+[C][C][=Branch1][C][=N][N][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=O],CC(=N)NCCCC(NC(=O)c1ccccc1C(=O)[O-])C(N)=O,5.66,CZFSKCZNXMKJRK-UHFFFAOYSA-M,,,,CC(=N)NCCCC(NC(=O)c1ccccc1C(=O)[O-])C(N)=O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)[O-],5.66,QOTWDLMVLZPVBL-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)[O-],
+[C][S][C][C][C][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],5.66,RKKGYEDMTWJWCC-UHFFFAOYSA-K,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][Branch1][C][C][Branch2][Ring1][O][O][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(=O)[O-],5.66,ZECCQELUYUPTSB-UHFFFAOYSA-M,,,,CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(=O)[O-],
+[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1],COC(=O)c1sccc1NC(=O)Cc1cccs1,5.66,CXOCENPNQSXLGZ-UHFFFAOYSA-N,2808202.0,"This molecule is a carboxamide resulting from the formal condensation of the carboxy group of 2-thienylacetic acid with the amino group of methyl 3-aminothiophene-2-carboxylate. It is a selective inhibitor of c-Jun N-terminal kinases (JNKs). It has a role as a c-Jun N-terminal kinase inhibitor. It is a methyl ester, a member of thiophenes and a secondary carboxamide. It is functionally related to a 2-thienylacetic acid.",CHEMBL1288895,,234451.0
+[C][C][Branch1][C][C][C][Branch2][Branch2][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(C)C)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.66,GWUSMJQEYOPMHS-UHFFFAOYSA-K,,,,CC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(C)C)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCOc1cccc(O)c1C(=O)[O-],5.66,HMYWVVRALHTQJQ-UHFFFAOYSA-M,,,,CCCCCCCCCCCCOc1cccc(O)c1C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O,5.66,GJOCQGMGJKQLBQ-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O,
+[NH3+1][C][Branch1][=N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCCC([NH3+])C(=O)[O-])C(=O)[O-],5.66,GMKMEZVLHJARHF-UHFFFAOYSA-N,865.0,"This molecule is the amino dicarboxylic acid that is heptanedioic acid with amino substituents at C-2 and C-6. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to a pimelic acid. It is a conjugate acid of a 2,6-diaminopimelate(2-).",,[NH3+]C(CCCC([NH3+])C(=O)[O-])C(=O)[O-],
+[C][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],CC1OCC(O)C(O)C1O,5.66,KBVSUNBCTPQWJL-UHFFFAOYSA-N,,,,CC1OCC(O)C(O)C1O,
+[O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O],OCCOCCOCCOCCOCCOCCOCCOCCO,5.66,GLZWNFNQMJAZGY-UHFFFAOYSA-N,78798.0,This molecule is a poly(ethylene glycol).,,OCCOCCOCCOCCOCCOCCOCCOCCO,
+[O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][O][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],O=C(CCC1CCCCC1)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1,5.66,WAUBHBSWJBQJEK-UHFFFAOYSA-N,,,CHEMBL2349362,,382535.0
+[C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,5.66,YAXDRRKYLDEMKO-UHFFFAOYSA-N,,,,CCC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,
+[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],COC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1,5.66,VBHDTUSGPSUCNL-UHFFFAOYSA-N,,,,COC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)CNC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)[O-],5.66,GPJODBOUJIMTHM-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)CNC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)[O-],
+[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][NH1][C][Branch1][C][Br][=C][Branch1][C][Br][C][=Ring1][#Branch1][Br],Oc1c(Cl)cc(Cl)cc1-c1[nH]c(Br)c(Br)c1Br,5.66,KMUJMUQZYHMNDR-UHFFFAOYSA-N,,,CHEMBL1738810,,
+[C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.66,RISMBRIWTFPDJH-UHFFFAOYSA-K,,,,CC(NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.66,UBJBVHUMUNJXGL-UHFFFAOYSA-L,,,,CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.66,USDXNAIXEUKADJ-UHFFFAOYSA-K,,,,CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1cnc[nH]1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.66,UBJBVHUMUNJXGL-UHFFFAOYSA-L,,,,CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1cnc[nH]1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],CS(=O)(=O)Nc1cccc2cccnc12,5.67,XYEPUTZVZYUENX-UHFFFAOYSA-N,,,CHEMBL1235568,,
+[C][C][Branch1][C][C][O][C][C][O][C][Branch1][O][C][N][S][Branch1][C][N][=Branch1][C][=O][=O][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=N][C][Ring1][P][O][Ring2][Ring1][Branch1],CC1(C)OC2COC3(CNS(N)(=O)=O)OC(C)(C)OC3C2O1,5.67,NQRKKQKMTGLNOZ-UHFFFAOYSA-N,10712038.0,"cid is 10712038,compound_name is N-{[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl}sulfamide,cid_paras is 10712038,Molecular_Weight is 338.38,XLogP3 is -1.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 3,Exact_Mass is 338.11477222,Monoisotopic_Mass is 338.11477222,Topological_Polar_Surface_Area is 127,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 558,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1(C)OC2COC3(CNS(N)(=O)=O)OC(C)(C)OC3C2O1,
+[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(c1ccccc1)N(Cc1ccccc1)C1C[NH2+]CC1N(Cc1ccccc1)S(=O)(=O)c1ccccc1,5.67,FEURULQIDNOEMF-UHFFFAOYSA-O,,,,O=S(=O)(c1ccccc1)N(Cc1ccccc1)C1C[NH2+]CC1N(Cc1ccccc1)S(=O)(=O)c1ccccc1,
+[C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][Ring1][=N][N][C][Branch1][C][C][=O],CCCN(C)C(=O)C1OC(C(=O)[O-])=CC(NC(N)=[NH2+])C1NC(C)=O,5.67,QPJWMZVTNXFTKV-UHFFFAOYSA-N,,,,CCCN(C)C(=O)C1OC(C(=O)[O-])=CC(NC(N)=[NH2+])C1NC(C)=O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCSC)NC(C)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-],5.67,BSNOPEWOJXWSHC-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CCSC)NC(C)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][P][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,5.67,XYOSSZYQIWRKBE-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][C][Branch1][C][C][C],CC(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C,5.68,XTOQWMLQBSGKOK-UHFFFAOYSA-O,,,,CC(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][Ring1][=N],O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,5.68,FWEOQOXTVHGIFQ-UHFFFAOYSA-M,,,,O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)C,5.68,DHLIKCZBMCTPFN-UHFFFAOYSA-M,,,,CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)C,
+[C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][C][Branch1][C][C][C],CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C,5.68,NITYDPDXAAFEIT-UHFFFAOYSA-N,,,,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C,
+[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][S][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#Branch2][=C][C][=C][Ring1][P][O],CC(C)c1cc(Sc2ccc(O)c(C(C)C)c2)ccc1O,5.68,NEMLLZAROZVCCE-UHFFFAOYSA-N,,,,CC(C)c1cc(Sc2ccc(O)c(C(C)C)c2)ccc1O,
+[NH3+1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O],[NH3+]C1CCc2ccccc2C1O,5.68,IIMSEFZOOYSTDO-UHFFFAOYSA-O,,,,[NH3+]C1CCc2ccccc2C1O,
+[O][C][C][NH1+1][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][O][O],OC1C[NH+]2CCC(O)C2C(O)C1O,5.68,JDVVGAQPNNXQDW-UHFFFAOYSA-O,,,,OC1C[NH+]2CCC(O)C2C(O)C1O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][C][Branch1][C][O][C][Ring1][=Branch1][O],Nc1ncnc2c1ncn2C1OCC(O)C1O,5.68,DTGVOXMKTYPSSO-UHFFFAOYSA-N,6852187.0,"cid is 6852187,compound_name is Beta-D-Erythrofuranosyl-Adenosine,cid_paras is 6852187,Molecular_Weight is 237.22,XLogP3 is -1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 1,Exact_Mass is 237.08618923,Monoisotopic_Mass is 237.08618923,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 294,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2361213,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=C][C][C][C][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(=[NH2+])N(C)C)C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,5.68,ZSTOKEAMWFLMFT-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(=[NH2+])N(C)C)C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,
+[NH3+1][C][C][C][C][N][C][=N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],[NH3+]CCCCNC1=NC(CO)C(O)C(O)C1O,5.68,ZLLQXILWWIGNJJ-UHFFFAOYSA-O,,,,[NH3+]CCCCNC1=NC(CO)C(O)C(O)C1O,
+[C][C][C][C][=C][S][CH0][Ring1][Branch1][C][=C][N][=C][Branch1][C][N][C][Branch1][S][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][=N][Ring1][S],CCC1C=CS[C]1c1cnc(N)c(C2CCC(C(=O)[O-])CC2)n1,5.68,CLIZCHHCHPWAID-UHFFFAOYSA-M,,,,CCC1C=CS[C]1c1cnc(N)c(C2CCC(C(=O)[O-])CC2)n1,
+[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=N][C][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][Branch1][S][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][O][C][=C][Ring2][Ring2][C][O][C],COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)cc1OC,5.68,FLCQZZIDGSESAD-UHFFFAOYSA-N,24767909.0,"cid is 24767909,compound_name is N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine,cid_paras is 24767909,Molecular_Weight is 511.5,XLogP3 is 6.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 10,Exact_Mass is 511.21320126,Monoisotopic_Mass is 511.21320126,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 708.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1213151,,226779.0
+[C][C][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][C][Ring1][=N][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1],CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12,5.68,POSDSPVRJAJSEI-UHFFFAOYSA-N,,,,CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O)C(C)O,5.68,SYJKIABJBZFZIK-UHFFFAOYSA-Q,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O)C(C)O,
+[N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(N)(=O)=O)cc2)c2c1C(=O)c1ccccc1C2=O,5.68,RRARWTAYDLOASH-UHFFFAOYSA-M,,,,Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(N)(=O)=O)cc2)c2c1C(=O)c1ccccc1C2=O,
+[C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][S][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring1][S],CCCN(C(=O)NC(CSCC(C)C)C(=O)[O-])C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1,5.68,KBNODIQMRDIBMX-UHFFFAOYSA-M,,,,CCCN(C(=O)NC(CSCC(C)C)C(=O)[O-])C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch2],CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)CCC(=O)[O-])cc1,5.68,VSJGSGOLJIPXIO-UHFFFAOYSA-M,,,,CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)CCC(=O)[O-])cc1,
+[C][O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring2][Ring1][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O],COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccc4c(c3)C[NH2+]CC4)cc2)c1,5.68,IVDJYLJJRBVWIX-UHFFFAOYSA-O,,,,COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccc4c(c3)C[NH2+]CC4)cc2)c1,
+[O][=C][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2],O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,5.68,IYRMWMYZSQPJKC-UHFFFAOYSA-N,5280863.0,"These molecules is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has a role as an antibacterial agent, a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite, a human blood serum metabolite and a geroprotector. It is a member of flavonols, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a kaempferol oxoanion., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Lotus ucrainicus, Visnea mocanera, and other organisms with data available., This molecule is a natural flavonoid which has been isolated from Delphinium, Witch-hazel, grapefruit, and other plant sources. This molecule is a yellow crystalline solid with a melting point of 276-278 degree centigrade. It is slightly soluble in water, and well soluble in hot ethanol and diethyl ether.",CHEMBL150,,
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][O][C][C][N][C][C][C][C][C][C][C][Branch1][Branch1][C][Ring1][=Branch2][=O][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][S][O][C],COc1ccc(OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC,5.68,TYHBYWWSKXMBHC-UHFFFAOYSA-N,,,CHEMBL2348591,,382184.0
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CCCCOC(=O)c1ccc(O)cc1,5.68,QFOHBWFCKVYLES-UHFFFAOYSA-N,7184.0,"This molecule appears as odorless white crystals or crystalline powder. Tasteless, but numbs the tongue. Aqueous solutions slightly acidic to litmus. (NTP, 1992)",CHEMBL459008,,
+[C][O][C][C][C][C][C][Branch1][=Branch1][NH2+1][O][C][C][NH3+1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],COCCCCC([NH2+]OCC[NH3+])c1ccc(C(F)(F)F)cc1,5.68,YRZGJIRORHVLNO-UHFFFAOYSA-P,,,,COCCCCC([NH2+]OCC[NH3+])c1ccc(C(F)(F)F)cc1,
+[C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][#Branch2][C][C][C][C][NH2+1][C][Ring1][Branch1][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CCOC(=O)CCC(CC1CC[NH2+]C1O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,5.69,QIFONEDAZSPRMU-UHFFFAOYSA-O,,,,CCOC(=O)CCC(CC1CC[NH2+]C1O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,
+[C][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)[O-],5.69,GHVPRPIERVEHMN-UHFFFAOYSA-O,,,,CC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)[O-],
+[NH3+1][C][C][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][C][NH1+1][C][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][Ring1][#C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],[NH3+]CCCCC(NC(=O)C1CC[NH+]2CCC([NH3+])(Cc3ccccc3)C(=O)N12)C(O)C(=O)NC1CCCCC1,5.7,FYDHYBJQXIEOSE-UHFFFAOYSA-Q,,,,[NH3+]CCCCC(NC(=O)C1CC[NH+]2CCC([NH3+])(Cc3ccccc3)C(=O)N12)C(O)C(=O)NC1CCCCC1,
+[NH3+1][C][C][C][C][NH3+1],[NH3+]CCCC[NH3+],5.7,KIDHWZJUCRJVML-UHFFFAOYSA-P,3452892.0,"This molecule is an alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a putrescine.",,[NH3+]CCCC[NH3+],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(C)=O)C(C)O)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O,5.7,SXVDPZWBFXZPNR-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(C)=O)C(C)O)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O,
+[C][S][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][Branch1][C][=Branch1][C][=O][N][C][Branch2][Branch2][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CSCCC(NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)O,5.7,SMBJXUWKFRZXTN-UHFFFAOYSA-N,,,,CSCCC(NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][Branch1][=O],CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O,5.7,RTBMLCLTYAPKIF-UHFFFAOYSA-N,1836.0,This molecule is a member of barbiturates.,CHEMBL176467,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Ring1][Branch2][N][C][=N][C][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring2][Branch2],COc1cc(OC)cc(C(=O)NC2C(O)C(CO)OC2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1,5.7,OARVXDFNTLYMCJ-UHFFFAOYSA-N,,,,COc1cc(OC)cc(C(=O)NC2C(O)C(CO)OC2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1,
+[O][=C][Branch1][C][O-1][C][S][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N],O=C([O-])CSc1nc(-c2cccc(Cl)c2)no1,5.7,BGDMJXZYDKFEGJ-UHFFFAOYSA-M,,,,O=C([O-])CSc1nc(-c2cccc(Cl)c2)no1,
+[N][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][=N][Ring1][P],Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,5.7,FVFVVRPJERUECT-UHFFFAOYSA-N,2608.0,"CID is 2608,compound_name is 4-[(6-Amino-4-pyrimidinyl)amino]benzenesulfonamide,cid_paras is 2608,Molecular_Weight is 265.29,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 265.06334578,Monoisotopic_Mass is 265.06334578,Topological_Polar_Surface_Area is 132,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 361.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL265964,,
+[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],CC(C)C([NH3+])C(=O)N1CCCC1,5.7,IHBAVXVTGLANPI-UHFFFAOYSA-O,,,,CC(C)C([NH3+])C(=O)N1CCCC1,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch2][N][S][O][C][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][Branch2][#Branch2][O][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch2][Branch2][O][O][C][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][Branch2][=Branch1][=Branch1][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch2][Ring2][=Branch1][O][C][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][Branch1][C][O][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring2][C][O][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Branch1][Branch1][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][=Branch1][Branch1][O][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][#Branch1][Branch2][O][O][Ring2][Branch2][=Branch1],O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(OC2C(COS(=O)(=O)[O-])OC(OC3C(C(=O)[O-])OC(OC4C(COS(=O)(=O)[O-])OC(OC5C(C(=O)[O-])OC(OC6C(COS(=O)(=O)[O-])OC(O)C(NS(=O)(=O)[O-])C6O)C(OS(=O)(=O)[O-])C5O)C(NS(=O)(=O)[O-])C4O)C(OS(=O)(=O)[O-])C3O)C(NS(=O)(=O)[O-])C2O)O1,5.7,OQPBDGAWBQTHPM-UHFFFAOYSA-B,,,,O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(OC2C(COS(=O)(=O)[O-])OC(OC3C(C(=O)[O-])OC(OC4C(COS(=O)(=O)[O-])OC(OC5C(C(=O)[O-])OC(OC6C(COS(=O)(=O)[O-])OC(O)C(NS(=O)(=O)[O-])C6O)C(OS(=O)(=O)[O-])C5O)C(NS(=O)(=O)[O-])C4O)C(OS(=O)(=O)[O-])C3O)C(NS(=O)(=O)[O-])C2O)O1,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][=C][C],CCOC(=O)c1c(C)nn(-c2ccc(OC)cc2)c1C,5.7,ZDSXCFSUGVAQSB-UHFFFAOYSA-N,,,CHEMBL1230268,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,5.7,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][S+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,5.7,MEFKEPWMEQBLKI-UHFFFAOYSA-O,1079.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL3560400,,
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,5.7,MQPXOVRKKPPKFZ-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=O][C][Branch1][C][C][C],CSCCC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C=O)C(C)C,5.7,ZAEAQHXHLKKSTH-UHFFFAOYSA-N,,,,CSCCC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C=O)C(C)C,
+[C][C][C][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C][C][Ring1][N][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2O,5.7,DILDHNKDVHLEQB-UHFFFAOYSA-N,,,,CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2O,
+[O][C][=C][C][Branch1][C][O][=C][Branch1][S][C][NH1][N][=C][C][=Ring1][Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Cl],Oc1cc(O)c(-c2[nH]ncc2N2CC[NH2+]CC2)cc1Cl,5.7,RFPHEBUOQYYPDO-UHFFFAOYSA-O,,,,Oc1cc(O)c(-c2[nH]ncc2N2CC[NH2+]CC2)cc1Cl,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],CC(C)c1ccc(C=NNC(=O)c2ccc(O)cc2)cc1,5.7,IKPPIUNQWSRCOZ-UHFFFAOYSA-N,5331325.0,This molecule is a monoterpenoid.,,CC(C)c1ccc(C=NNC(=O)c2ccc(O)cc2)cc1,
+[C][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][Branch1][C][O][=C][Branch1][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],Cc1ccc(S(=O)(=O)Nc2nc(O)c(Cc3ccc(C)o3)s2)cc1,5.7,JRAXKMUYTSCQKB-UHFFFAOYSA-N,23586176.0,"cid is 23586176,compound_name is N-[4-hydroxy-5-[(5-methylfuran-2-yl)methyl]-1,3-thiazol-2-yl]-4-methylbenzenesulfonamide,cid_paras is 23586176,Molecular_Weight is 364.4,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 364.05514934,Monoisotopic_Mass is 364.05514934,Topological_Polar_Surface_Area is 129,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 517.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccc(S(=O)(=O)Nc2nc(O)c(Cc3ccc(C)o3)s2)cc1,
+[C][C][C][C][C][C][C][N][Branch2][Ring1][O][C][C][C][=C][C][=C][Branch1][#C][O][C][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],CCCCCCCN(CCc1ccc(OC(C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1,5.7,QPKIEBNVIOELIR-UHFFFAOYSA-M,,,,CCCCCCCN(CCc1ccc(OC(C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1,
+[C][C][C][C][C][C][C][N][Branch2][Ring1][O][C][C][C][=C][C][=C][Branch1][#C][O][C][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],CCCCCCCN(CCc1ccc(OC(C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1,5.7,QPKIEBNVIOELIR-UHFFFAOYSA-M,,,,CCCCCCCN(CCc1ccc(OC(C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1,
+[C][C][C][C][C][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],CCCCCCCOc1cccc(C(=O)[O-])c1,5.7,FOFZVIUYGPBWLV-UHFFFAOYSA-M,,,,CCCCCCCOc1cccc(C(=O)[O-])c1,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)O,5.7,LKWGVTVKKKGMDA-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)O,
+[O][=C][C][C][C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=Branch1][C][=S][N][Ring1][=C],O=C1CCCC2=C1C(c1cccc(O)c1)NC(=S)N2,5.7,BJTGVSGWTIUCSM-UHFFFAOYSA-N,,,CHEMBL240690,,
+[O][C][C][O][C][Branch1][C][O][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)(CO)C(O)C1O,5.7,RFSUNEUAIZKAJO-UHFFFAOYSA-N,716.0,This molecule is a C-glycosyl compound.,,OCC1OC(O)(CO)C(O)C1O,
+[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][C][=Ring1][N][C][=Branch1][C][=O][O-1],CN(Cc1ccccc1)C(=O)c1nc(-c2cccc(Cl)c2)[nH]c1C(=O)[O-],5.7,BSLQMHNPFUHRKP-UHFFFAOYSA-M,,,,CN(Cc1ccccc1)C(=O)c1nc(-c2cccc(Cl)c2)[nH]c1C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,5.7,JINJZWSZQKHCIP-UHFFFAOYSA-M,140510627.0,"cid is 140510627,compound_name is (3R,4R)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate,cid_paras is 140510627,Molecular_Weight is 290.25,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 290.08759147,Monoisotopic_Mass is 290.08759147,Topological_Polar_Surface_Area is 159,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1.0,Complexity is 404.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 4.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][C][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2],CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,5.7,WYZWZEOGROVVHK-UHFFFAOYSA-N,5033.0,This molecule is a macrocyclic antifungal antibiotic that inhibits signal-dependent transcriptional activation and induces differentiation in leukemia. (NCI),CHEMBL3972342,,
+[C][=C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][C][C][C][NH2+1][C][Branch1][C][C][C],C=CCc1cc(-c2ccccc2)ccc1OCCC[NH2+]C(C)C,5.7,CKIDETHAWPUGOQ-UHFFFAOYSA-O,,,,C=CCc1cc(-c2ccccc2)ccc1OCCC[NH2+]C(C)C,
+[C][C][O][C][Branch2][#Branch1][#Branch1][O][C][C][Branch1][C][O][C][C][Branch2][=Branch1][=Branch1][O][C][C][Branch1][C][O][C][C][Branch2][Branch1][Branch1][O][C][C][C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][O][C][Ring2][Ring2][Ring1][C][O][C][Ring2][Ring2][N][C][C][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O],CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,5.7,LTMHDMANZUZIPE-UHFFFAOYSA-N,3062.0,This molecule is a natural product found in Streptomyces purpurascens and Streptomyces violaceus with data available.,CHEMBL20692,,
+[C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][S][C][C][Ring1][=Branch2],Cc1nc2c(c(=O)[nH]1)CSCC2,5.7,HRYKZAKEAVZGJD-UHFFFAOYSA-N,,,CHEMBL483348,,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nccn21,5.7,RZRDQZQPTISYKY-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nccn21,
+[O][=C][Branch2][Ring1][=Branch1][N][=N][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1cccc(Br)c1,5.7,ITRAEKOOOULQKA-UHFFFAOYSA-N,,,,O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1cccc(Br)c1,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][#Branch2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=O][C][Branch1][C][C][O],CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC=O)C(C)O,5.7,FQOXWXGQJATZCG-UHFFFAOYSA-L,,,,CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC=O)C(C)O,
+[C][=C][C][Branch1][C][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][=N][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring2][Ring1][Ring1][C][Ring2][Ring2][Ring1][O],C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O,5.7,SDZRWUKZFQQKKV-UHFFFAOYSA-N,30956.0,"This molecule appears as needles or fluffy white powder. (NTP, 1992)",,C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O,
+[N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],Nc1cccc(C(=O)[O-])c1,5.7,XFDUHJPVQKIXHO-UHFFFAOYSA-M,3014145.0,This molecule is an aminobenzoate. It is a conjugate base of a 3-aminobenzoic acid.,,Nc1cccc(C(=O)[O-])c1,
+[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch2][N][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][C][Ring2][Ring1][=Branch2][=O],Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2Cl)n(C)c1=O,5.7,PDZWWGBRZISNRL-UHFFFAOYSA-O,,,,Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2Cl)n(C)c1=O,
+[O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C(COc1ccccc1Br)NCCc1nc2ccccc2[nH]1,5.7,XWFRNTHGPRGCNS-UHFFFAOYSA-N,1183113.0,This molecule is a member of benzimidazoles.,CHEMBL1173694,,224619.0
+[O][=C][Branch1][C][O-1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][=C][Ring1][Branch2],O=C([O-])Cc1c(C(=O)[O-])[nH]c2c(Cl)ccc(Cl)c12,5.7,GQXFZEWSJBOLCT-UHFFFAOYSA-L,,,,O=C([O-])Cc1c(C(=O)[O-])[nH]c2c(Cl)ccc(Cl)c12,
+[O][=C][Branch1][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CC(O)C(=O)[O-])c1ccccc1,5.7,COFAOIWBTJSSPD-UHFFFAOYSA-M,,,,O=C(CC(O)C(=O)[O-])c1ccccc1,
+[O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][#Branch2],O=c1ccc2ccccc2[nH]1,5.7,LISFMEBWQUVKPJ-UHFFFAOYSA-N,6038.0,This molecule is a monohydroxyquinoline carrying a hydroxy substituent at position 2. It is an intermediate metabolite produced duting the microbial degradation of quinoline. It has a role as a bacterial xenobiotic metabolite. It is a tautomer of a quinolin-2(1H)-one.,CHEMBL186422,,
+[N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch2][Br],N#Cc1ccc(COC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br,5.7,DJYALAFSFGHFLN-UHFFFAOYSA-O,,,,N#Cc1ccc(COC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch1][N][C][Branch1][C][C][=O],COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC2C)cc1NC(C)=O,5.7,WCESRWVTCVMYMU-UHFFFAOYSA-N,3197630.0,"cid is 3197630,compound_name is N-[2,4-dimethoxy-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]acetamide,cid_paras is 3197630,Molecular_Weight is 390.5,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 390.12494298,Monoisotopic_Mass is 390.12494298,Topological_Polar_Surface_Area is 93.3,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 635,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1951072,,
+[C][C][=C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring2][Ring1][N][Ring1][=N],Cc1c(-c2nc(Cc3ccccc3)no2)oc2cccc(OC3CC[NH2+]CC3)c12,5.7,QVBWWXFSCCHYFK-UHFFFAOYSA-O,,,,Cc1c(-c2nc(Cc3ccccc3)no2)oc2cccc(OC3CC[NH2+]CC3)c12,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],O=[N+]([O-])c1ccc2nn[nH]c2c1,5.7,AOCDQWRMYHJTMY-UHFFFAOYSA-N,61301.0,"This molecule appears as a solid or liquid. May explode under prolonged exposure to heat or fire. Primary hazard is blast of an instantaneous explosion, not flying projectiles or fragments.",CHEMBL1414349,,
+[O][=C][N][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C],O=C1N=C(Cc2cccc(Br)c2)C(=O)N1,5.7,WIFHZCVJQYPLAG-UHFFFAOYSA-N,,,,O=C1N=C(Cc2cccc(Br)c2)C(=O)N1,
+[C][=C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],5.7,VLSMHEGGTFMBBZ-UHFFFAOYSA-M,,,,C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)[O-],5.7,KDXKERNSBIXSRK-UHFFFAOYSA-O,5242389.0,"This molecule is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate base of a lysinium(2+). It is a conjugate acid of a lysine.",,[NH3+]CCCCC([NH3+])C(=O)[O-],
+[C][C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C],CCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(C)C)C(C)C)C(=O)NC(CCSC)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,5.7,XVKTXWGCDKMLAT-UHFFFAOYSA-P,,,,CCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(C)C)C(C)C)C(=O)NC(CCSC)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,
+[C][C][NH2+1][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][O][C][Ring1][#C][O],CC1[NH2+]C(c2nc3ccccc3[nH]2)C(O)C1O,5.7,WKDUAKZZRFRSAE-UHFFFAOYSA-O,,,,CC1[NH2+]C(c2nc3ccccc3[nH]2)C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)CC)C(=O)NC(CO)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)C,5.7,AIFXQIQASJVXFX-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)CC)C(=O)NC(CO)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)C,
+[N][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][S][Ring2][Ring1][C],Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1,5.7,XYDVHKCVOMGRSY-UHFFFAOYSA-N,3768902.0,"cid is 3768902,compound_name is 4-(4-Benzylphenyl)-1,3-thiazol-2-amine,cid_paras is 3768902,Molecular_Weight is 266.4,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 266.08776963,Monoisotopic_Mass is 266.08776963,Topological_Polar_Surface_Area is 67.2,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 270,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3883608,,526762.0
+[C][NH1+1][Branch1][C][C][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],C[NH+](C)C(Cc1c[nH]cn1)C(=O)[O-],5.7,IMOBSLOLPCWZKQ-UHFFFAOYSA-N,,,,C[NH+](C)C(Cc1c[nH]cn1)C(=O)[O-],
+[C][C][Branch1][C][C][N][C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][N][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,5.7,QCWCABDSXQYDST-UHFFFAOYSA-N,,,,CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C],Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C,5.7,XGOYIMQSIKSOBS-UHFFFAOYSA-M,,,,Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(O)C(F)(F)F,5.7,PAICIBXCYLERKG-UHFFFAOYSA-N,23586204.0,"cid is 23586204,compound_name is (2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide,cid_paras is 23586204,Molecular_Weight is 374.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 8,Exact_Mass is 374.18172715,Monoisotopic_Mass is 374.18172715,Topological_Polar_Surface_Area is 78.4,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 463.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(O)C(F)(F)F,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][B][Branch1][C][O][O],CC(C)CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,5.7,VZMRFDBJWMQFQD-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,
+[C][=C][C][=C][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][=C][=C][Branch1][C][C][C][Branch2][Branch1][Ring2][C][C][N][=C][Branch2][Ring1][=C][C][C][N][C][=Branch1][#Branch2][=C][C][Ring2][Ring1][=Branch1][NH2+1][Ring2][Ring1][Ring2][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][Branch1][C][O][O][C][Branch1][Branch2][C][C][C][Branch1][C][O][O][=C][Ring2][Ring1][=Branch2][C][NH1+1][Ring2][Ring2][Ring1][C],C=CC1=C(C)C2CC3C(C=C)=C(C)C(CC4N=C(CC5NC(=CC1[NH2+]2)C(C)=C5CCC(O)O)C(CCC(O)O)=C4C)[NH+]3C,5.71,TUXIMLLKZWDDHD-UHFFFAOYSA-P,,,,C=CC1=C(C)C2CC3C(C=C)=C(C)C(CC4N=C(CC5NC(=CC1[NH2+]2)C(C)=C5CCC(O)O)C(CCC(O)O)=C4C)[NH+]3C,
+[C][N+1][C][C][N][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring2][Branch2],C[N+]1CCN(C(=O)NC(Cc2ccccc2)C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1,5.71,FICZXCBULWTRGA-UHFFFAOYSA-N,,,,C[N+]1CCN(C(=O)NC(Cc2ccccc2)C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1,
+[O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][NH1][Ring1][#Branch2],O=c1[nH]c(=O)c2[nH]cnc2[nH]1,5.71,LRFVTYWOQMYALW-UHFFFAOYSA-N,1188.0,This molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 7H-xanthine.,CHEMBL1424,,
+[C][C][=C][C][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][C][Ring1][O][C],CC1=CC([NH3+])c2ccccc2N1CCCCCCCCCCN1c2ccccc2C(N)=CC1C,5.71,MNJJKHQTSIWJCG-UHFFFAOYSA-O,,,,CC1=CC([NH3+])c2ccccc2N1CCCCCCCCCCN1c2ccccc2C(N)=CC1C,
+[C][C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2][=C][C][Branch1][C][C][=C][Ring1][P][O],Cc1cc(C=Cc2cccc(C=O)c2)cc(C)c1O,5.71,RYHCGAZOPRJPRQ-UHFFFAOYSA-N,,,,Cc1cc(C=Cc2cccc(C=O)c2)cc(C)c1O,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C][I],O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1I,5.71,NKQVRMXGIOZKRJ-UHFFFAOYSA-N,,,,O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1I,
+[C][C][Branch1][C][C][C][C][Branch2][O][Ring2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Branch2][P][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CS)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CS)NC(=O)C[NH3+])C(C)C)C(C)C)C(N)=O,5.71,GRORFRZLJWHMFA-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CS)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CS)NC(=O)C[NH3+])C(C)C)C(C)C)C(N)=O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][NH3+1],CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C)CCCC[NH3+],5.72,JHNXPSYVVQCLDE-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C)CCCC[NH3+],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][N][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][#Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)[O-])C(C)O)C(C)O)C(C)O,5.72,NPECQPRWSFUCQW-UHFFFAOYSA-S,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)[O-])C(C)O)C(C)O)C(C)O,
+[C][C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],5.72,BGWWIAFSOROULI-UHFFFAOYSA-M,,,,CC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][=C][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][C][Ring1][Branch1][=O][C][Branch1][C][C][C][NH2+1][O][Ring2][Ring2][S],CC1=CC(C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)OCc2ccccc2)CC2CCNC2=O)C(C)C)[NH2+]O1,5.72,RMPLQXOBDSZJIR-UHFFFAOYSA-O,,,,CC1=CC(C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)OCc2ccccc2)CC2CCNC2=O)C(C)C)[NH2+]O1,
+[C][C][=C][C][Branch2][Ring1][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][N][C][=C][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][=C][=N][C][Branch1][C][N][=N][Ring2][Ring1][#Branch2],Cc1cc(CNS(=O)(=O)c2cccc(NC=C3CCOC3=O)c2)nc(N)n1,5.72,VCOKUBHAJVTVNG-UHFFFAOYSA-N,,,,Cc1cc(CNS(=O)(=O)c2cccc(NC=C3CCOC3=O)c2)nc(N)n1,
+[NH3+1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CC(=O)[O-])C(=O)[O-],5.72,CKLJMWTZIZZHCS-UHFFFAOYSA-M,5460542.0,This molecule is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-).,,[NH3+]C(CC(=O)[O-])C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=C][N][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=C][Ring1][=C],NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1,5.72,RSNSGNZRUMHXAY-UHFFFAOYSA-N,,,CHEMBL487738,,
+[C][C][=Branch1][C][=N][N][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=O],CC(=N)NCCCC(NC(=O)c1ccccc1C(=O)[O-])C(N)=O,5.72,CZFSKCZNXMKJRK-UHFFFAOYSA-M,,,,CC(=N)NCCCC(NC(=O)c1ccccc1C(=O)[O-])C(N)=O,
+[C][O][C][=C][C][=C][C][Branch1][#C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][S],COc1cccc(Cc2c[nH]c3ncccc23)c1,5.72,GHQCCHWTDLTMJT-UHFFFAOYSA-N,,,CHEMBL1231606,,
+[C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],CC(OC(=O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1,5.72,MVMZWHAHBIJEDT-UHFFFAOYSA-N,,,,CC(OC(=O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1,
+[Br][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][NH1][C][Branch1][#C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1],Brc1ccc(-c2c[nH]c(C3Cc4ccccc4C[NH2+]3)n2)cc1,5.72,ZBOUSWQJXIKQSX-UHFFFAOYSA-O,,,,Brc1ccc(-c2c[nH]c(C3Cc4ccccc4C[NH2+]3)n2)cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],O=C([O-])c1ccc2ccccc2c1-c1c(C(=O)[O-])ccc2ccccc12,5.72,YDZNRNHKJQTGCG-UHFFFAOYSA-L,6927013.0,"cid is 6927013,compound_name is 1-(2-Carboxylatonaphthalen-1-yl)naphthalene-2-carboxylate,cid_paras is 6927013,Molecular_Weight is 340.3,XLogP3 is 6.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 340.07355886,Monoisotopic_Mass is 340.07355886,Topological_Polar_Surface_Area is 80.3,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is -2,Complexity is 485,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc2ccccc2c1-c1c(C(=O)[O-])ccc2ccccc12,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1],[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccn1,5.72,HLPBLACQLHRYRL-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccn1,
+[O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][NH2+1][C][C][Ring1][#Branch1],O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1,5.72,NGOGFTYYXHNFQH-UHFFFAOYSA-O,25271908.0,This molecule is a secondary ammonium ion that is the conjugate acid of fasudil arising from the protonation of the diazepane ring; major species at pH 7.3. It is a conjugate acid of a fasudil.,,O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1,
+[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C],CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,5.72,NCDNCNXCDXHOMX-UHFFFAOYSA-N,5076.0,This molecule is a N-acyl-amino acid.,CHEMBL3182552,,
+[O][=C][Branch1][Ring1][N][O][C][=C][O][C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C],O=C(NO)c1coc(-c2ccccc2C(F)(F)F)n1,5.72,CRHXDKPGVAVHNT-UHFFFAOYSA-N,,,,O=C(NO)c1coc(-c2ccccc2C(F)(F)F)n1,
+[O][=C][Branch1][Ring1][N][O][C][=N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N],O=C(NO)c1ncc(-c2ccccc2Cl)o1,5.72,OZEMICSCADZYKS-UHFFFAOYSA-N,,,,O=C(NO)c1ncc(-c2ccccc2Cl)o1,
+[O][=C][Branch2][Ring2][#Branch1][O][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Ring1][N][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2],O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,5.72,WMBWREPUVVBILR-UHFFFAOYSA-N,1287.0,This molecule is a catechin.,CHEMBL311663,,46909.0
+[C][N+1][Branch1][C][C][=C][C][=C][N][Branch2][Ring2][#Branch2][C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=N][C][Branch1][C][N][=C][N][=C][N][=C][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C],C[N+](C)=c1ccn(Cc2ccc(-c3ccc(Cn4cnc(N)c5ncnc4-5)cc3)cc2)cc1,5.72,YZNBHTPOBJOYMF-UHFFFAOYSA-N,,,CHEMBL1963130,,
+[NH3+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2],[NH3+]C1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1,5.72,SCJMJOCYIDGAMT-UHFFFAOYSA-O,,,,[NH3+]C1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1,
+[C][C][C][C][C][C][C][C][C][C][O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][=C][Ring1][=C],CCCCCCCCCCOc1cccc(C(=O)CC(O)C(=O)[O-])c1,5.72,WMFNBPRTTMUHOA-UHFFFAOYSA-M,,,,CCCCCCCCCCOc1cccc(C(=O)CC(O)C(=O)[O-])c1,
+[C][N][C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][N][C][Ring2][Ring1][C][=O],CN1Cc2cc(S(=O)(=O)N3CCCC3)ccc2NC1=O,5.72,JPBCSPCBFLTTPI-UHFFFAOYSA-N,,,CHEMBL2179382,,367308.0
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-],5.72,LESUXRIPZAHQCS-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-],
+[O][=C][Branch1][Ring2][C][C][S][N][C][C][C][Branch1][C][O][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C][Ring2][Ring1][C],O=C(CCS)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1,5.72,STKPEUISNQZVRV-UHFFFAOYSA-N,,,,O=C(CCS)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1,
+[C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)[O-],5.72,BNUGMWRLLMCDDR-UHFFFAOYSA-Q,,,,CC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)[O-],
+[C][NH2+1][C][C][C][C][C][Branch2][#Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][NH2+1][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],C[NH2+]CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH2+]C)NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O,5.72,QIRLQDPETSNLNH-UHFFFAOYSA-Q,,,,C[NH2+]CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH2+]C)NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][O][C],COc1ccc(CC(=O)NC(=[NH2+])NCc2ccc(C)cc2)cc1OC,5.72,LDSKOSCPBKZJCO-UHFFFAOYSA-O,,,,COc1ccc(CC(=O)NC(=[NH2+])NCc2ccc(C)cc2)cc1OC,
+[C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=O],Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,5.73,RHMXXJGYXNZAPX-UHFFFAOYSA-N,3220.0,"This molecule appears as orange needles or powder. (NTP, 1992)",CHEMBL289277,,
+[C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][O][C][C][Branch1][C][N][=O][C][Branch1][C][O][C][Ring1][N][O],CNc1nc2c(N)ncnc2n1C1OC(COCC(N)=O)C(O)C1O,5.73,YTEPWBADDXGTBX-UHFFFAOYSA-N,,,,CNc1nc2c(N)ncnc2n1C1OC(COCC(N)=O)C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)C,5.73,ZXQDNVLDHQDTRU-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)C,
+[O][C][C][O][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch2][=Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch1][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][Ring2][Ring2][#C][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring2][Branch1][O][O][C][Branch1][C][O][C][Ring2][=Branch1][=Branch1][O],OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,5.74,WHGYBXFWUBPSRW-UHFFFAOYSA-N,320761.0,This molecule is a natural product found in Taxus cuspidata with data available.,,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,
+[C][C][Branch2][Ring1][Ring1][N][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][O-1],CC(N=Cc1cc(C(N)=[NH2+])ccc1O)C(=O)[O-],5.74,VQBPHPNVVKXBPH-UHFFFAOYSA-N,,,,CC(N=Cc1cc(C(N)=[NH2+])ccc1O)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],5.74,IPKXPVHOFFVERA-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][O][=N][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1,5.74,FQCDQFDJHSXQKY-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][O][=N][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1,5.74,FQCDQFDJHSXQKY-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][O][=N][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1,5.74,FQCDQFDJHSXQKY-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][NH1][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Cl],NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,5.74,FEKRWNWZMOSVBX-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,
+[C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C],COc1nccnc1C(C)C,5.74,NTOPKICPEQUPPH-UHFFFAOYSA-N,33166.0,This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.,CHEMBL96852,,
+[C][C][Branch1][C][C][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C(C)O,5.74,BHVBCAMJTXOWNN-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C(C)O,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CNC(=O)C(CS)Cc1ccccc1,5.74,LJJKNPQAGWVLDQ-UHFFFAOYSA-M,,,,O=C([O-])CNC(=O)C(CS)Cc1ccccc1,
+[C][C][=C][C][C][Branch1][Ring1][C][O][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][P][C][Ring1][#C],CC1=CCC2(CO)COC(c3ccc(O)cc3)C1C2,5.74,XXIFNRNIQJKFLP-UHFFFAOYSA-N,2828563.0,"CID is 2828563,compound_name is 4-[5-(Hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol,cid_paras is 2828563,Molecular_Weight is 260.33,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 260.1412445,Monoisotopic_Mass is 260.1412445,Topological_Polar_Surface_Area is 49.7,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 357.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1=CCC2(CO)COC(c3ccc(O)cc3)C1C2,
+[Br][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][P][=C][Ring2][Ring1][#Branch1],Brc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1,5.74,BUXUEPKVOZSCGP-UHFFFAOYSA-N,23586143.0,"cid is 23586143,compound_name is 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine,cid_paras is 23586143,Molecular_Weight is 380.2,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 379.04326,Monoisotopic_Mass is 379.04326,Topological_Polar_Surface_Area is 55.1,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 403.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL204054,,124816.0
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][O][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1],NC(=[NH2+])c1ccc2nc(-c3n[nH]c(-c4ccccc4)c3O)[nH]c2c1,5.74,CKSIVONWCYACAP-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2nc(-c3n[nH]c(-c4ccccc4)c3O)[nH]c2c1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Branch2][P][C][=Branch1][C][=O][N][C][Branch2][Branch2][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C)C(C)CC)C(C)CC)C(C)C,5.74,YWBOHDDBYBWEAV-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C)C(C)CC)C(C)CC)C(C)C,
+[C][O][C][=Branch1][C][=O][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][S][NH1+1][Ring1][Branch1][C],COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C,5.74,ZPUCINDJVBIVPJ-UHFFFAOYSA-O,3518588.0,"cid is 3518588,compound_name is Methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate,cid_paras is 3518588,Molecular_Weight is 304.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 304.15488318,Monoisotopic_Mass is 304.15488318,Topological_Polar_Surface_Area is 57,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 1,Complexity is 432,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C,
+[C][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C][C][=C][C][=Branch2][Ring1][Ring2][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][C][Ring2][Ring1][#C],CC1CCc2cccc(c2)CC(C)([NH3+])C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1,5.74,QWDOKZPZLWNULU-UHFFFAOYSA-O,,,,CC1CCc2cccc(c2)CC(C)([NH3+])C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1,
+[C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][S],CCCCCS(=O)(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)c1,5.74,FBMGVFBNGKNQCB-UHFFFAOYSA-O,,,,CCCCCS(=O)(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)c1,
+[C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][O],CC(NC(=O)c1ccccc1Cc1ccccc1)B(O)O,5.74,BTOKHXRQJKJKME-UHFFFAOYSA-N,,,,CC(NC(=O)c1ccccc1Cc1ccccc1)B(O)O,
+[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring2][Ring1][C],O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1,5.74,JRVIIPJSVKTPBK-UHFFFAOYSA-N,5413034.0,This molecule is a natural product found in Mesua ferrea with data available.,CHEMBL1233867,,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],5.74,IOORALWFURBCDF-UHFFFAOYSA-J,,,,CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[O][=C][C][=Branch1][Ring1][=N][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][N][N][Ring1][P][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1],O=C1C(=NO)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2,5.74,SZYREAUDQRVVLV-UHFFFAOYSA-N,,,,O=C1C(=NO)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][Ring1][N][=N][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C],NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1,5.74,XNYZHCFCZNMTFY-UHFFFAOYSA-P,22956468.0,This molecule is a carboxamidinium ion resulting from the protonation of both of the amidino groups of diminazene. The major species at pH 7.3. It has a role as an antiparasitic agent and a trypanocidal drug. It is a conjugate acid of a diminazene.,,NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O-1],COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-],5.74,XOSVMFKSAWOSMH-UHFFFAOYSA-M,,,,COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-],
+[O][=C][Branch2][Ring1][Branch1][N][C][Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C(NC(CC=Cc1ccccc1)C(=O)[O-])c1ccc2ccccc2c1,5.74,OOTIJYFZZMIZHN-UHFFFAOYSA-M,,,,O=C(NC(CC=Cc1ccccc1)C(=O)[O-])c1ccc2ccccc2c1,
+[N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],Nc1nc2ccc(Cl)cc2[nH]1,5.74,PDOCNPCPPLPXRV-UHFFFAOYSA-N,,,CHEMBL269158,,4738.0
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C([NH3+])CO)C(=O)NCC(=O)NCC(=O)NC(CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],5.74,JRLLEQIGAWFNPV-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C([NH3+])CO)C(=O)NCC(=O)NCC(=O)NC(CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],5.74,IMTKMQYMIINQTG-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],5.74,PHKDBHIDAZRQKX-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=S][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C],COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC,5.74,FZQXMGLQANXZRP-UHFFFAOYSA-N,6539196.0,"cid is 6539196,compound_name is 1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea,cid_paras is 6539196,Molecular_Weight is 320.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 320.13069707,Monoisotopic_Mass is 320.13069707,Topological_Polar_Surface_Area is 92.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 346,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL201747,,122688.0
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(N)=O,5.74,FVLBFZWMVMUFEU-UHFFFAOYSA-Q,,,,NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(N)=O,
+[C][C][C][Branch1][C][C][O][C][=C][C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][Branch1][C][O][C][Branch1][Ring1][NH2+1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CCC1(C)OC2=CC(C=CC2=O)C(O)C([NH2+]C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)[O-],5.74,HYHGRMIQARIKBK-UHFFFAOYSA-N,,,,CCC1(C)OC2=CC(C=CC2=O)C(O)C([NH2+]C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)[O-],
+[C][C][Branch1][C][C][O][C][C][Branch2][Ring1][P][C][N][C][=C][Branch2][Ring1][Branch1][C][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2][N][=N][Ring2][Ring1][Ring1][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring2][Ring2][Ring1][O][Ring2][Ring2][#Branch1],CC1(C)OC2C(Cn3cc(CCCCCC4SCC5NC(=O)NC54)nn3)OC(n3cnc4c(N)ncnc43)C2O1,5.74,JOAMEQGLLLPUCO-UHFFFAOYSA-N,,,,CC1(C)OC2C(Cn3cc(CCCCCC4SCC5NC(=O)NC54)nn3)OC(n3cnc4c(N)ncnc43)C2O1,
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][P],O=C1NC(=O)C(Cc2ccc3ccccc3c2)N1,5.74,CHRJCAZBQNADBP-UHFFFAOYSA-N,,,,O=C1NC(=O)C(Cc2ccc3ccccc3c2)N1,
+[NH3+1][C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][=C][C][=C][N][Ring1][#Branch1][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],[NH3+]Cc1ccc(NC(=O)C2C(O)=CC=CN2Cc2nccn2Cc2ccccc2)cc1,5.74,FQRYDXTUMCSFPB-UHFFFAOYSA-O,,,,[NH3+]Cc1ccc(NC(=O)C2C(O)=CC=CN2Cc2nccn2Cc2ccccc2)cc1,
+[C][O][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][C][O][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F],COCCn1cccc1C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F,5.74,YNUCWQDMZHYFEC-UHFFFAOYSA-N,,,CHEMBL2012764,,348821.0
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCSC)NC(C)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)[O-],5.74,CHLDTCCLGLQZFG-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CCSC)NC(C)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)[O-],
+[O][=C][N][=N][C][=N][N][=C][Branch2][Ring1][Branch2][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][C][=C][C][=C][C][=Ring1][#C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2],O=C1N=Nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc21,5.74,RURYGRIJIZXNQD-UHFFFAOYSA-N,,,,O=C1N=Nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc21,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][C][C][=C][Ring1][N][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1,5.74,NETXMUIMUZJUTB-UHFFFAOYSA-N,135564749.0,"This molecule has been investigated for the treatment of Diabetes, Atherosclerosis, and Coronary Artery Disease.",CHEMBL2393130,,
+[C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CN1C(=O)C(Cc2ccccc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1,5.74,NFFXQTHZDQEVMP-UHFFFAOYSA-N,,,,CN1C(=O)C(Cc2ccccc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O],COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cc3ccccc3)nc2cc1O,5.74,MWYUDSZCUZWZIP-UHFFFAOYSA-N,,,CHEMBL3343036,,
+[O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2],O=C(c1ccc(O)cc1O)n1cc2ccccc2c1,5.74,WGKIWSGZQSAWLW-UHFFFAOYSA-N,,,,O=C(c1ccc(O)cc1O)n1cc2ccccc2c1,
+[N][#C][C][C][N][C][=N][O][N][=C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],N#CCCNc1nonc1-c1nc2ccccc2n1CC(=O)c1ccc(N)cc1,5.74,LSFOZQQVTWFMNS-UHFFFAOYSA-N,,,CHEMBL3422109,,
+[C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch2],COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,5.74,IAKHMKGGTNLKSZ-UHFFFAOYSA-N,2833.0,"This molecule is an alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. It has a role as a microtubule-destabilising agent and a plant metabolite. It is a carbotricyclic compound, an alkaloid, an aromatic ether and a member of acetamides.",CHEMBL87,,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1C=C(C(=O)[O-])CC([NH3+])C1NC(C)=O,5.75,NENPYTRHICXVCS-UHFFFAOYSA-N,,,CHEMBL3417720,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,5.75,WZKXBGJNNCGHIC-UHFFFAOYSA-N,67215.0,This molecule is a benzenoid aromatic compound.,CHEMBL1898627,,
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=O],CC(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(C)=O,5.75,BWJUERROHTWAMT-UHFFFAOYSA-N,,,,CC(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(C)=O,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Branch2][O][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch1][Ring2][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][O][C][Ring2][Ring1][S][N][C][Branch1][C][C][=O][C][Ring2][Ring2][=C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][=Branch1][Ring1][O],CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C4O)C3NC(C)=O)C2OC2OC(C)C(O)C(O)C2O)OC(CO)C(O)C1O,5.75,BIMJJYQQOJWTLQ-UHFFFAOYSA-N,91857695.0,This molecule is an oligosaccharide.,,CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C4O)C3NC(C)=O)C2OC2OC(C)C(O)C(O)C2O)OC(CO)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][C][N][C][Ring1][Branch1][=O],CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O,5.75,JUCVXDDMQHPCKT-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O,
+[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch2][Cl],Cc1nc(-c2ccccn2)nc(NC(Cc2ccccc2)C(N)=O)c1Cl,5.75,SELSGPMCFPHSDG-UHFFFAOYSA-N,,,,Cc1nc(-c2ccccn2)nc(NC(Cc2ccccc2)C(N)=O)c1Cl,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],CC(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(N)=O,5.75,CMAVMDKQDSBJEX-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(N)=O,
+[NH3+1][C][Branch1][=N][C][N][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],5.76,ASNFTDCKZKHJSW-UHFFFAOYSA-N,6971145.0,This molecule is a natural product found in Apis cerana with data available.,,[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring1][#C],O=C([O-])CC(CO)NC(=O)c1cncc(-c2ccc(C(=O)[O-])cc2)c1,5.76,NESXSZPTETUMNY-UHFFFAOYSA-L,,,,O=C([O-])CC(CO)NC(=O)c1cncc(-c2ccc(C(=O)[O-])cc2)c1,
+[N][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],Nc1n[nH]c(N)c1N=Nc1cccc(C(=O)[O-])c1,5.76,QJCGRMZIBAHDTD-UHFFFAOYSA-M,,,,Nc1n[nH]c(N)c1N=Nc1cccc(C(=O)[O-])c1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,5.76,PNUOOXZBJGACEQ-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,
+[C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1],COCC(=O)NC(Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(O)C(O)C(=O)[O-],5.76,NTCBTNCWNRCBGX-UHFFFAOYSA-M,,,,COCC(=O)NC(Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(O)C(O)C(=O)[O-],
+[C][C][C][C][C][=C][Branch1][C][C][N][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][Ring1][Branch2][=C][Ring1][=N][S][C][C][C][#N],CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N,5.76,UJFIVLIFWNFOIZ-UHFFFAOYSA-N,,,CHEMBL2079453,,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)NC(=O)C([NH3+])CCC(N)=O)C(=O)NCC(=O)NC(CS)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CS)C(=O)NC(CC(N)=O)C(N)=O,5.76,KMGPZSKXSYJWKI-UHFFFAOYSA-P,,,,NC(=[NH2+])NCCCC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)NC(=O)C([NH3+])CCC(N)=O)C(=O)NCC(=O)NC(CS)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CS)C(=O)NC(CC(N)=O)C(N)=O,
+[C][O][C][=Branch1][C][=O][C][C][C][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],COC(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-],5.76,IPTIKQIFOOZKAT-UHFFFAOYSA-M,,,,COC(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-],
+[C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring2][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][Ring1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],COC1OC(C(=O)[O-])C(OC2OC(CO)C(O)C(OS(=O)(=O)[O-])C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],5.76,IPCMERXSNWOCQG-UHFFFAOYSA-J,,,,COC1OC(C(=O)[O-])C(OC2OC(CO)C(O)C(OS(=O)(=O)[O-])C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-],
+[C][S][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C[NH3+])C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-],5.77,KTJUASGCZFWYSY-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C[NH3+])C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-],
+[O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=C][NH1+1][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1],O=C1NC(=O)C(c2ccccc2)([NH+]2CCC(CCO)CC2)C(=O)N1,5.77,IPBPOBHSNJFRFT-UHFFFAOYSA-O,,,,O=C1NC(=O)C(c2ccccc2)([NH+]2CCC(CCO)CC2)C(=O)N1,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2],O=[N+]([O-])c1cccc(B(O)O)c1,5.77,ZNRGSYUVFVNSAW-UHFFFAOYSA-N,,,CHEMBL20945,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],NC(=[NH2+])c1cc2c(I)cccc2s1,5.77,YERQOXAYAFWFEJ-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2c(I)cccc2s1,
+[N][C][=N][C][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][S][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1],Nc1nc2c(CSc3ccccc3)cc(C[NH3+])cc2c(=O)[nH]1,5.77,CBFXRTSHUMEYKQ-UHFFFAOYSA-O,,,,Nc1nc2c(CSc3ccccc3)cc(C[NH3+])cc2c(=O)[nH]1,
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][Ring2][Ring2][C][O],CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O,5.77,KLGMDEUIPDNYHE-UHFFFAOYSA-N,,,,CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O,
+[C][C][Branch1][C][C][C][C][N][Branch2][Branch1][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][C][C][C][Ring2][Ring2][=Branch2],CC1(C)CCN(c2ccc(O)c(C(=O)c3ccc(C(=O)NC4CCC[NH2+]CC4NC(=O)c4ccncc4)cc3)c2)CC1,5.77,YGHLZBJWLNYECG-UHFFFAOYSA-O,,,,CC1(C)CCN(c2ccc(O)c(C(=O)c3ccc(C(=O)NC4CCC[NH2+]CC4NC(=O)c4ccncc4)cc3)c2)CC1,
+[C][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1+1][C][C][C][C][Ring2][Ring1][=C][Ring1][Branch1],CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21,5.77,RCAUWWFTOCHSJH-UHFFFAOYSA-P,,,,CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21,
+[C][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],COC1OCC(O)C(O)C1O,5.77,ZBDGHWFPLXXWRD-UHFFFAOYSA-N,,,,COC1OCC(O)C(O)C1O,
+[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],COC(=O)CNC(=O)C(C)NC(=O)C(O)C([NH3+])c1ccc(C(F)(F)F)cc1,5.77,KTNRONBAQGRLNO-UHFFFAOYSA-O,,,,COC(=O)CNC(=O)C(C)NC(=O)C(O)C([NH3+])c1ccc(C(F)(F)F)cc1,
+[C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][=C][Ring2][Ring2][Ring1],COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1,5.77,NGMYNFJANBHLKA-UHFFFAOYSA-N,13964067.0,"This molecule is a natural product found in Epimedium pubescens, Epimedium grandiflorum, and other organisms with data available.",,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][C][C][Ring1][=Branch1],CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,5.77,NZTHBWHANVWSRX-UHFFFAOYSA-N,,,CHEMBL228369,,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+],5.77,MDLWVSNXAJDFNO-UHFFFAOYSA-P,,,,CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+],
+[C][O][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][O],COC(=O)C(Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO,5.77,UPYGSQPRAHMDPD-UHFFFAOYSA-N,,,,COC(=O)C(Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO,
+[O][=C][Branch1][C][O-1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][O][C][=Branch1][C][=O][O-1],O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)[O-],5.77,GTYWKHXMYZVFSU-UHFFFAOYSA-L,,,,O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-],5.77,GPFUKRWHWYWHJS-UHFFFAOYSA-R,,,,CC(C)CC([NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=O],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCC[NH2+]1)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C=O,5.77,JIWCWTZAXANKJR-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCC[NH2+]1)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C=O,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C],CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)c(Cl)c1,5.77,KYABFOTZZRQAMR-UHFFFAOYSA-N,,,CHEMBL1673155,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-],5.77,SNVXWNUHSWEYEN-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C,5.77,KTZRKBJCRZVUIV-UHFFFAOYSA-M,,,,CC(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C,
+[O][C][C][O][C][Branch2][Branch1][#C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,5.77,LUEWUZLMQUOBSB-UHFFFAOYSA-N,870.0,This molecule is a natural product found in Aloe maculata and Hamamotoa singularis with data available.,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][N],O=C([O-])C1CC(O)C(O)C(C(O)CO)O1,5.77,ANWKOKWAJKGXFO-UHFFFAOYSA-M,,,,O=C([O-])C1CC(O)C(O)C(C(O)CO)O1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1],O=C([O-])c1ccc(O)c2ncccc12,5.77,JGRPKOGHYBAVMW-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(O)c2ncccc12,
+[C][C][C][Branch1][C][C][C][Branch2][#C][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCSC)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CC(C)C)C(C)CC)C(C)O)C(C)CC)C(=O)[O-],5.77,JXOMWKBCEZWISA-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCSC)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CC(C)C)C(C)CC)C(C)O)C(C)CC)C(=O)[O-],
+[N][C][=Branch1][C][=O][N][C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Ring1][N][C][Branch1][C][N][=O],NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,5.77,SAYGKHKXGCPTLX-UHFFFAOYSA-N,9903786.0,This molecule is a member of thiophenes and an aromatic amide.,CHEMBL257167,,
+[N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][NH1+1][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][S][=N][NH1][Ring2][Ring1][Branch1],Nc1nc(N2CC[NH+](CCOc3ccc(Br)cc3)CC2)n[nH]1,5.77,GGFPYJPCWQIIKE-UHFFFAOYSA-O,,,,Nc1nc(N2CC[NH+](CCOc3ccc(Br)cc3)CC2)n[nH]1,
+[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Branch2][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring1][Branch1][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][Ring2][Ring2][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Ring2][Branch1][=C][O][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring2][#Branch1][C],COC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C([NH3+])c5ccc(O)c(c5)Oc5cc4cc(O)c5C)C(O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21,5.77,OYQWICYKFCGTRN-UHFFFAOYSA-O,,,,COC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C([NH3+])c5ccc(O)c(c5)Oc5cc4cc(O)c5C)C(O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21,
+[O][=C][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=N][C][Branch1][C][O][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][N][C][Ring1][S],O=C(CC[NH+]1CCCCC1)N1CCc2nc(O)c3cc(F)ccc3c2C1,5.77,CTOQXIXQHAILCA-UHFFFAOYSA-O,,,,O=C(CC[NH+]1CCCCC1)N1CCc2nc(O)c3cc(F)ccc3c2C1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])C(C)O,5.77,JKAICUSYGPDIQN-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])C(C)O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][P][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,5.77,CILYIEBUXJIHCO-UHFFFAOYSA-M,146681084.0,This molecule is the conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose.,,CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][Branch1][S][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O-1][Branch1][=C][C][Branch1][=Branch1][N][C][C][C][=O][C][=Branch1][C][=O][O-1][SH1][=Branch1][C][=O][=O],CC(COC(=O)CCCCC(=O)[O-])(C(NCCC=O)C(=O)[O-])[SH](=O)=O,5.77,PFVPZSQUUPRNFX-UHFFFAOYSA-L,,,,CC(COC(=O)CCCCC(=O)[O-])(C(NCCC=O)C(=O)[O-])[SH](=O)=O,
+[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(C)C)cc1,5.77,WRQYTVUHKWFTAU-UHFFFAOYSA-N,,,,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(C)C)cc1,
+[C][NH1+1][C][Branch2][Branch1][Ring1][C][N][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][O][C][N][C][=N][C][=Branch1][C][=NH2+1][N][C][Branch1][C][O][C][Ring1][Branch2][Ring2][Ring2][=Branch2],C[NH+]1C(CNc2ccc(C(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)CNC2=NC(=[NH2+])NC(O)C21,5.77,DJFCGVCKGPDWDO-UHFFFAOYSA-M,,,,C[NH+]1C(CNc2ccc(C(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)CNC2=NC(=[NH2+])NC(O)C21,
+[C][NH1+1][C][Branch2][Branch1][Ring1][C][N][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][O][C][N][C][=N][C][=Branch1][C][=NH2+1][N][C][Branch1][C][O][C][Ring1][Branch2][Ring2][Ring2][=Branch2],C[NH+]1C(CNc2ccc(C(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)CNC2=NC(=[NH2+])NC(O)C21,5.77,DJFCGVCKGPDWDO-UHFFFAOYSA-M,,,,C[NH+]1C(CNc2ccc(C(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)CNC2=NC(=[NH2+])NC(O)C21,
+[C][N][C][=C][Branch2][Branch1][Branch2][N][C][C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][O][N][C][=Branch1][C][=NH2+1][N][C][Ring2][Ring2][#Branch1][O],CN1C2=C(NCC1CNc1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)NC(=[NH2+])NC2O,5.77,MCCRWXXLPUTTFS-UHFFFAOYSA-L,,,,CN1C2=C(NCC1CNc1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)NC(=[NH2+])NC2O,
+[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][=Branch2][C][C][C][Branch1][C][C][C][Branch1][#Branch2][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][Ring1][#C][Ring1][O],COc1cc2c(cc1O)CCC1C2CCC2(C)C(OS(N)(=O)=O)CCC12,5.78,AOEHUXLJSHGXHN-UHFFFAOYSA-N,,,,COc1cc2c(cc1O)CCC1C2CCC2(C)C(OS(N)(=O)=O)CCC12,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=Ring1][O][C][Ring1][P],CC1(C)CC(=O)c2sc(N3CCOCC3)nc2C1,5.78,DZXMARZBAUMWLK-UHFFFAOYSA-N,622262.0,"CID is 622262,compound_name is 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one,cid_paras is 622262,Molecular_Weight is 266.36,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 266.10889899,Monoisotopic_Mass is 266.10889899,Topological_Polar_Surface_Area is 70.7,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 342.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL469099,,
+[C][=C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][#C][C][=C][C][Branch1][Ring2][C][C][=C][=C][C][=C][Ring1][=Branch2][O][=C][Ring1][P],C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,5.78,VVOAZFWZEDHOOU-UHFFFAOYSA-N,72300.0,This molecule is a member of biphenyls.,CHEMBL180920,,108212.0
+[C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][#Branch2][C][C][C][C][NH2+1][C][Ring1][Branch1][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CCOC(=O)CCC(CC1CC[NH2+]C1O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,5.78,QIFONEDAZSPRMU-UHFFFAOYSA-O,,,,CCOC(=O)CCC(CC1CC[NH2+]C1O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,
+[C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][#Branch2][C][C][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,5.78,LMIUALQNZXJHOG-UHFFFAOYSA-N,,,,CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,
+[C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][O],Cc1nc2c(=O)[nH]c(=O)nc-2n(CC(O)C(O)C(O)CO)c1O,5.78,COXMGTTXHPRZBO-UHFFFAOYSA-N,,,,Cc1nc2c(=O)[nH]c(=O)nc-2n(CC(O)C(O)C(O)CO)c1O,
+[C][=C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][Ring1][C][NH2+1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C=CCc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccsc2)c1OCc1ccccc1,5.78,PTVMLFAESGWFGV-UHFFFAOYSA-O,,,,C=CCc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccsc2)c1OCc1ccccc1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCCCC(=O)[O-],5.79,QIQXTHQIDYTFRH-UHFFFAOYSA-M,3033836.0,"This molecule is a fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 18:0 and a 2-saturated fatty acid anion. It is a conjugate base of an octadecanoic acid.",,CCCCCCCCCCCCCCCCCC(=O)[O-],
+[C][NH1+1][C][C][NH1+1][Branch2][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N][C][C][Ring2][Ring2][Ring1],C[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1,5.79,JHMBUEWQJDGKGS-UHFFFAOYSA-P,,,,C[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1,
+[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)[O-],5.79,LXSDGQYDSDIUPN-UHFFFAOYSA-M,3411147.0,"cid is 3411147,compound_name is 2-[[2-(4-Chlorophenoxy)acetyl]amino]benzoate,cid_paras is 3411147,Molecular_Weight is 304.70,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 304.0376605,Monoisotopic_Mass is 304.0376605,Topological_Polar_Surface_Area is 78.5,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is -1,Complexity is 363,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)[O-],
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][Branch2][Ring1][Ring2][C][=C][O][C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][Ring1][O][NH1+1][C][C][C][C][Ring2][Ring1][Branch1][Ring1][Branch1],C[N+](C)(C)CCCN1C(=O)C2C(C1=O)C(c1coc(-c3ccc(Cl)s3)n1)[NH+]1CCCC21,5.79,JCNHSXPHCSYYCR-UHFFFAOYSA-O,,,,C[N+](C)(C)CCCN1C(=O)C2C(C1=O)C(c1coc(-c3ccc(Cl)s3)n1)[NH+]1CCCC21,
+[O][=C][C][=C][C][=C][N][Ring1][=Branch1][C][C][C][NH2+1][C][C][Ring1][Branch2][C][Ring1][=Branch1],O=c1cccc2n1CC1C[NH2+]CC2C1,5.79,ANJTVLIZGCUXLD-UHFFFAOYSA-O,11859180.0,"cid is 11859180,compound_name is (1S,9R)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one,cid_paras is 11859180,Molecular_Weight is 191.25,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 191.118438106,Monoisotopic_Mass is 191.118438106,Topological_Polar_Surface_Area is 36.9,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 1,Complexity is 332,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=c1cccc2n1CC1C[NH2+]CC2C1,
+[O][=C][NH1][C][=N][C][=C][C][NH1][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][N][C][=C][Ring2][Ring1][Ring2][Ring1][S],O=c1[nH]cnc2cc3[nH]c(NCc4cccs4)nc3cc12,5.79,FVWYYSMTACIDCC-UHFFFAOYSA-N,,,CHEMBL1235832,,
+[C][C][C][C][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P],CCCCc1nc2ccc(O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,5.8,UNVNHFHIKCWHHG-UHFFFAOYSA-N,,,CHEMBL26514,,10741.0
+[C][O][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][NH2+1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][C][C],COC(=O)C(NC(=O)CNC(=O)C(CS)[NH2+]Cc1ccc(-c2ccccc2)cc1)C(C)C,5.8,QFAWBPLETHINFK-UHFFFAOYSA-O,,,,COC(=O)C(NC(=O)CNC(=O)C(CS)[NH2+]Cc1ccc(-c2ccccc2)cc1)C(C)C,
+[C][C][Branch2][Ring1][Ring1][N][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][O-1],CC(N=Cc1ccc(C(N)=[NH2+])cc1O)C(=O)[O-],5.8,KTZKABOUAHWHJS-UHFFFAOYSA-N,,,,CC(N=Cc1ccc(C(N)=[NH2+])cc1O)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)NC(CC(C)C)C(=O)NC(CO)Cc1ccccc1,5.8,BRMYOKANYDELFA-UHFFFAOYSA-N,23585882.0,"cid is 23585882,compound_name is (2S)-2-acetamido-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpentanamide,cid_paras is 23585882,Molecular_Weight is 306.4,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 8,Exact_Mass is 306.1943427,Monoisotopic_Mass is 306.1943427,Topological_Polar_Surface_Area is 78.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 352.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC(CC(C)C)C(=O)NC(CO)Cc1ccccc1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][P][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,5.8,MYDRTQFLXCNCAG-UHFFFAOYSA-N,5288344.0,This molecule is a beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminide disaccharide consisting of benzyl 2-acetamido-2-deoxy-D-galactoside having a beta-D-galactosyl residue attached at the 3-position.,,CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][NH1][C][=Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],c1ccc2c(c1)Cc1c-2n[nH]c1-c1ccncc1,5.8,NHOACLCXCKJMAK-UHFFFAOYSA-N,,,CHEMBL1234009,,
+[C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][C][C][=C][C][C][Branch1][C][C][C][O][Ring2][Ring1][O],Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CC=CC(C)C=CCC(C)C)O2,5.8,XWEUBJMRTFCPGO-UHFFFAOYSA-N,23585952.0,"cid is 23585952,compound_name is (2S)-2,5,7,8-tetramethyl-2-[(4S,6E,8R,9E)-4,8,12-trimethyltrideca-6,9-dienyl]-3,4-dihydrochromen-6-ol,cid_paras is 23585952,Molecular_Weight is 426.7,XLogP3 is 9.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 10,Exact_Mass is 426.349780706,Monoisotopic_Mass is 426.349780706,Topological_Polar_Surface_Area is 29.5,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 579.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 2,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CC=CC(C)C=CCC(C)C)O2,
+[C][C][=C][C][=C][Branch1][=Branch1][N][C][C][C][NH3+1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C],Cc1ccc(NCCC[NH3+])c([N+](=O)[O-])c1,5.8,FKZUPMCBVURANR-UHFFFAOYSA-O,,,,Cc1ccc(NCCC[NH3+])c([N+](=O)[O-])c1,
+[C][O][C][=C][C][N][=C][N][Branch2][Ring1][S][C][=C][C][Branch1][#C][O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring2][Ring1][C][C][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C],COc1cc2ncn(-c3cc(OC(C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC,5.8,UHCHLTQBLNUYRT-UHFFFAOYSA-N,11957417.0,"cid is 11957417,compound_name is 5-[5,6-Bis(Methyloxy)-1h-Benzimidazol-1-Yl]-3-{[1-(2-Chlorophenyl)ethyl]oxy}-2-Thiophenecarboxamide,cid_paras is 11957417,Molecular_Weight is 457.9,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 457.0863050,Monoisotopic_Mass is 457.0863050,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 632,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1893257,,
+[C][C][=N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][=Branch2],CC1=NCCC(C(=O)[O-])N1,5.8,WQXNXVUDBPYKBA-UHFFFAOYSA-M,44629505.0,This molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ectoine. It is a conjugate base of an ectoine.,,CC1=NCCC(C(=O)[O-])N1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][O][Ring1][#C],O=C([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1,5.8,HDIHNBCCQWMVBW-UHFFFAOYSA-M,6939581.0,"cid is 6939581,compound_name is 5-(2-Chloro-4-nitrophenyl)furan-2-carboxylate,cid_paras is 6939581,Molecular_Weight is 266.61,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 265.9856250,Monoisotopic_Mass is 265.9856250,Topological_Polar_Surface_Area is 99.1,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is -1,Complexity is 339,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1,
+[N][C][=N][C][=C][Branch1][=N][C][S][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],Nc1ncc(C2SCCC2C2CC2)nc1C1CCC(C(=O)[O-])CC1,5.8,QMYSAZBIHGQECS-UHFFFAOYSA-M,,,,Nc1ncc(C2SCCC2C2CC2)nc1C1CCC(C(=O)[O-])CC1,
+[C][C][C][Branch1][C][C][C][Branch2][S][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][O][O][N][C][=Branch1][C][=O][C][Branch2][#Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCSC)NC(=O)C([NH3+])C(C)O)C(C)C)C(C)O)C(=O)NC(CCSC)C(=O)[O-],5.8,LMKMUAFYSCTJHA-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCSC)NC(=O)C([NH3+])C(C)O)C(C)C)C(C)O)C(=O)NC(CCSC)C(=O)[O-],
+[N][C][NH1][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][#C][Ring1][N],Nc1[nH]nc2ccc(-c3ccccc3)cc12,5.8,ZCUSNQPYUNLATP-UHFFFAOYSA-N,,,CHEMBL500779,,
+[C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][Branch2][Ring2][Ring1][C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][N][Ring1][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][SH1+1][=Branch1][C][=O][O-1],CC(COC(N)=O)(C(Nc1c(CO)cc2cc(C(N)=O)ccn12)C(=O)[O-])[SH+](=O)[O-],5.8,LXLCEHLOGFPCTR-UHFFFAOYSA-M,,,,CC(COC(N)=O)(C(Nc1c(CO)cc2cc(C(N)=O)ccn12)C(=O)[O-])[SH+](=O)[O-],
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][Branch1][C][O][NH2+1][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(O)[NH2+]C(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,5.8,QTXVJCIFAQJMEU-UHFFFAOYSA-Q,,,,CCCCC(C[NH2+]C(CCCC)C(O)[NH2+]C(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][C][Br],CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])ccc1Br,5.8,VNOMZKMKBNFCMC-UHFFFAOYSA-M,6968984.0,"cid is 6968984,compound_name is 2-[[4-Bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoate,cid_paras is 6968984,Molecular_Weight is 454.3,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 453.01198,Monoisotopic_Mass is 453.01198,Topological_Polar_Surface_Area is 115,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is -1,Complexity is 627,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])ccc1Br,
+[C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][Branch2][Ring2][Ring1][C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][N][Ring1][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][SH1+1][=Branch1][C][=O][O-1],CC(COC(N)=O)(C(Nc1c(CO)cc2cc(C(N)=O)ccn12)C(=O)[O-])[SH+](=O)[O-],5.8,LXLCEHLOGFPCTR-UHFFFAOYSA-M,,,,CC(COC(N)=O)(C(Nc1c(CO)cc2cc(C(N)=O)ccn12)C(=O)[O-])[SH+](=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][O][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(C)=O)C(C)O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-])C(C)O,5.8,VECIONQZXFDFAC-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(C)=O)C(C)O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-])C(C)O,
+[C][C][C][C][N][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O][NH1][C][=C][C][=C][Branch1][C][Br][C][=N+1][Ring2][Ring1][Branch1][Ring1][#Branch1],CCCCNc1c(-c2ccc(OCC(=O)[O-])cc2)[nH]c2ccc(Br)c[n+]12,5.8,OZIYUZINTQIIAN-UHFFFAOYSA-N,,,CHEMBL3217973,,
+[C][S][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O,5.8,RGUTULBVGZTCTG-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O,
+[O][=C][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][N][C][C][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],O=C(CC(=O)C(=O)[O-])NCCCc1cccc(Oc2ccccc2)c1,5.8,SJGQLSMZNBWNEL-UHFFFAOYSA-M,,,,O=C(CC(=O)C(=O)[O-])NCCCc1cccc(Oc2ccccc2)c1,
+[O][=C][N][C][Branch1][C][O][=C][C][N][Ring1][#Branch1][C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][N][=N][Ring1][=C],O=C1NC(O)=CCN1Cc1cn(C2OC(CO)C(O)C2O)nn1,5.8,DDAVHKBZDSKPIF-UHFFFAOYSA-N,,,,O=C1NC(O)=CCN1Cc1cn(C2OC(CO)C(O)C2O)nn1,
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2][C][Branch1][C][C][C],Cc1c(O)cccc1C(=O)NC(C(=O)NC(CO)C(=O)NC(CCS(C)(=O)=O)Cc1ccc(C[NH3+])cc1)C(C)C,5.8,OCEOTFNCOHQGQA-UHFFFAOYSA-O,,,,Cc1c(O)cccc1C(=O)NC(C(=O)NC(CO)C(=O)NC(CCS(C)(=O)=O)Cc1ccc(C[NH3+])cc1)C(C)C,
+[C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-],5.8,WQSSBBCNZULATI-UHFFFAOYSA-M,,,,CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][N][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Branch2][S][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][C][=C][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Branch1][#Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCC=CCCCC(NC(=O)C(CC(N)=O)NC(=O)C(CCCC[NH3+])NC(C)=O)C(=O)N2CCCC2C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C,5.8,ZDHFJHGAWBMSFZ-UHFFFAOYSA-R,,,,CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCC=CCCCC(NC(=O)C(CC(N)=O)NC(=O)C(CCCC[NH3+])NC(C)=O)C(=O)N2CCCC2C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=C],CCOC(=O)COc1cccc(C(=O)c2nonc2N)c1,5.8,NZZKZVXNXRENSN-UHFFFAOYSA-N,,,,CCOC(=O)COc1cccc(C(=O)c2nonc2N)c1,
+[C][C][Branch1][C][C][S][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1],CC1(C)SC2C(NC(=O)C([NH3+])c3ccccc3)C(=O)N2C1C(=O)[O-],5.81,AVKUERGKIZMTKX-UHFFFAOYSA-N,2174.0,This molecule is a penicillin.,CHEMBL1617921,,
+[N][C][=N][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][=Branch1],Nc1ncc(N=Nc2ccccc2)c(-c2ccc(Cl)cc2Cl)n1,5.81,UNJMNJFPEVJCQK-UHFFFAOYSA-N,3695754.0,"cid is 3695754,compound_name is 4-(2,4-Dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine,cid_paras is 3695754,Molecular_Weight is 344.2,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 343.0391508,Monoisotopic_Mass is 343.0391508,Topological_Polar_Surface_Area is 76.5,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 402,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1ncc(N=Nc2ccccc2)c(-c2ccc(Cl)cc2Cl)n1,
+[O][=N+1][Branch1][C][O-1][N][C][=NH1+1][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],O=[N+]([O-])NC1=[NH+]CCN1Cc1ccc(Cl)nc1,5.81,YWTYJOPNNQFBPC-UHFFFAOYSA-O,,,,O=[N+]([O-])NC1=[NH+]CCN1Cc1ccc(Cl)nc1,
+[C][C][C][Branch2][Ring2][C][C][S][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][N][Cl],CCC(CSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,5.82,XJTHIRMZZQABBU-UHFFFAOYSA-L,,,,CCC(CSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,
+[C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC1OC(O)C(O)C(O)C1O,5.82,SHZGCJCMOBCMKK-UHFFFAOYSA-N,840.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL273741,,
+[C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],5.82,VKNWQCPVVKLDID-UHFFFAOYSA-M,,,,CC(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],
+[O][=C][Branch1][Ring1][N][O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C(NO)NC(Cc1ccccc1)C(=O)[O-],5.82,IOFPEOPOAMOMBE-UHFFFAOYSA-M,20230815.0,"cid is 20230815,compound_name is Benzyl-3-hydroxy-ureido-acetate,cid_paras is 20230815,Molecular_Weight is 223.21,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 223.07188184,Monoisotopic_Mass is 223.07188184,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is -1,Complexity is 246.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NO)NC(Cc1ccccc1)C(=O)[O-],
+[C][N][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][=N][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][=N],Cn1c(Cc2ccc(C(N)=[NH2+])cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21,5.82,MEUAVGJWGDPTLF-UHFFFAOYSA-O,,,,Cn1c(Cc2ccc(C(N)=[NH2+])cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=N],C[N+](C)(C)c1ccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(C(N)=[NH2+])c2)cc1,5.82,MFLDBKOULWSBTE-UHFFFAOYSA-P,,,,C[N+](C)(C)c1ccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(C(N)=[NH2+])c2)cc1,
+[C][C][Branch1][C][C][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)O,5.82,FSIFFPWCMZHUFS-UHFFFAOYSA-O,,,,CC(C)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)O,
+[O][C][C][O][C][Branch2][#Branch1][Ring2][S][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Ring2][Ring2][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O],OCC1OC(SC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,5.82,BBXUYAMOLLNUJI-UHFFFAOYSA-N,23586044.0,"cid is 23586044,compound_name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol,cid_paras is 23586044,Molecular_Weight is 844.8,XLogP3 is -10.4,Hydrogen_Bond_Donor_Count is 17,Hydrogen_Bond_Acceptor_Count is 26,Rotatable_Bond_Count is 13,Exact_Mass is 844.25183831,Monoisotopic_Mass is 844.25183831,Topological_Polar_Surface_Area is 443,""Unit"":""Ų"",Heavy_Atom_Count is 56,Formal_Charge is 0,Complexity is 1210.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 25,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,OCC1OC(SC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[N][C][=N][C][=N][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][=C][Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1],Nc1nc2nn(-c3cccc(C(=O)[O-])c3)nc2c(=O)[nH]1,5.82,KNLLRZNGRRRPEW-UHFFFAOYSA-M,,,,Nc1nc2nn(-c3cccc(C(=O)[O-])c3)nc2c(=O)[nH]1,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,5.82,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][Ring2][Ring2][S][=O],CC(=O)NC1CSSCC(C(=O)[O-])NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2cnc[nH]2)NC1=O,5.82,AEXMDBOCFJRBDB-UHFFFAOYSA-M,,,,CC(=O)NC1CSSCC(C(=O)[O-])NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2cnc[nH]2)NC1=O,
+[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],O=C(NCc1ccccn1)c1ccc(Oc2ccccc2)cc1,5.82,HVLSCZSVTCNAQX-UHFFFAOYSA-N,2352168.0,"This molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4-phenoxybenzoic acid with the amino group of (pyridin-2-yl)methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an aromatic ether and a member of pyridines.",CHEMBL199237,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][P][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)O)C(C)O)C(C)O,5.82,JYMHQFJGVIDZGV-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)O)C(C)O)C(C)O,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][P][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-],5.82,MMYBTVNDWULHHV-UHFFFAOYSA-S,,,,CCC(C)C(NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][P][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-],5.82,MMYBTVNDWULHHV-UHFFFAOYSA-S,,,,CCC(C)C(NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O],NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1,5.82,JUEONDBIBADVGD-UHFFFAOYSA-M,,,,NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1,5.82,QBMYJIFXSXKPFS-UHFFFAOYSA-N,11809364.0,"cid is 11809364,compound_name is Tert-Butyl {2-[(1,3-Thiazol-2-Ylamino)carbonyl]pyridin-3-Yl}carbamate,cid_paras is 11809364,Molecular_Weight is 320.37,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 320.09431156,Monoisotopic_Mass is 320.09431156,Topological_Polar_Surface_Area is 121,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 413,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL327579,,
+[C][C][Branch1][C][C][N][C][=C][C][Branch1][C][Cl][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][N][Ring1][#Branch1],CC(C)Nc1cc(Cl)nc2c(C#N)cnn12,5.82,HFTLYNKTSANXFA-UHFFFAOYSA-N,,,CHEMBL458926,,
+[C][C][=C][Branch2][Ring1][#Branch1][C][=C][N][=C][C][=N][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][N][Ring1][=C][Ring1][O][NH1][N][=Ring2][Ring1][Ring1],c1cc(-c2cnc3cnc(-c4cn[nH]c4)cn23)[nH]n1,5.82,ALMSMDKNGFZAEU-UHFFFAOYSA-N,,,CHEMBL1236804,,
+[C][C][C][C][N][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][N][=C][Ring2][Ring1][C][N][C][C][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][O-1],CCC1CN(c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)CCC1C(=O)[O-],5.82,MQOJTCBESRAKQA-UHFFFAOYSA-M,,,,CCC1CN(c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)CCC1C(=O)[O-],
+[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][=N][=C][Ring1][P][N][C][C][O][C][Branch1][Ring1][C][NH3+1][C][Ring1][Branch2],CCOC(=O)c1cnc2[nH]nc(-c3cccc(C#N)c3)c2c1N1CCOC(C[NH3+])C1,5.82,XEAFNJRJCDEJPR-UHFFFAOYSA-O,,,,CCOC(=O)c1cnc2[nH]nc(-c3cccc(C#N)c3)c2c1N1CCOC(C[NH3+])C1,
+[C][O][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][C][Ring1][=N][C][C][C][Branch1][C][C][C][Branch1][Ring2][C][C][#N][C][C][C][Ring1][=N][Ring1][=Branch2],COc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(CC#N)CCC12,5.82,NTSPHKOMJMBWOU-UHFFFAOYSA-N,,,,COc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(CC#N)CCC12,
+[O][=C][Branch2][Ring1][=Branch1][N][=N][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1ccc(Cl)cc1,5.82,IKDCOJFRBHJXRG-UHFFFAOYSA-N,,,,O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1ccc(Cl)cc1,
+[O][=C][Branch2][Ring1][=Branch1][N][=N][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1ccc(Br)cc1,5.82,SGCLZXJWWQURSB-UHFFFAOYSA-N,,,,O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1ccc(Br)cc1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][=N][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][Ring2][Ring1][Branch1],CC(C)(C)c1ccc(C(=O)N=NCc2cc(Br)c(O)c(Br)c2O)cc1,5.82,AUJZXXGQNJTCIX-UHFFFAOYSA-N,,,,CC(C)(C)c1ccc(C(=O)N=NCc2cc(Br)c(O)c(Br)c2O)cc1,
+[C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)O,5.82,ZPVAJSDBZHVEIT-UHFFFAOYSA-N,,,,CC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)O,
+[C][C][=C][C][=C][Branch2][Branch1][Ring2][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch1],Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1,5.82,MVCOAUNKQVWQHZ-UHFFFAOYSA-O,,,,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1,
+[C][C][C][Branch2][Ring2][C][C][S][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][N][Cl],CCC(CSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,5.82,XJTHIRMZZQABBU-UHFFFAOYSA-L,,,,CCC(CSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,
+[C][NH2+1][C][C][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],C[NH2+]CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1cnc[nH]1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C,5.82,BPXZOANIFSKFNA-UHFFFAOYSA-Q,,,,C[NH2+]CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1cnc[nH]1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][=O],CN1C(=[NH2+])NC(c2ccccc2)(C23CC4CC(CC(C4)C2)C3)C1=O,5.82,BEDDENNXVBITIQ-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(c2ccccc2)(C23CC4CC(CC(C4)C2)C3)C1=O,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][C][=Branch1][C][=O][O-1],COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1ccc(C)cn1)n2CC(=O)[O-],5.82,MOZJRLFDFCKFFT-UHFFFAOYSA-M,,,,COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1ccc(C)cn1)n2CC(=O)[O-],
+[C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NC(CC1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1,5.82,LEFDHTPNDGQXKD-UHFFFAOYSA-N,145987536.0,"cid is 145987536,compound_name is tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate,cid_paras is 145987536,Molecular_Weight is 749.8,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 17,Exact_Mass is 749.34246347,Monoisotopic_Mass is 749.34246347,Topological_Polar_Surface_Area is 184,""Unit"":""Ų"",Heavy_Atom_Count is 55,Formal_Charge is 0,Complexity is 1300.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NC(CC1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1,
+[C][C][=C][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][=C][C][=C][C][Branch1][C][O][=C][C][Ring1][#Branch1][=C][C][=C][Ring1][O][Ring1][=C],Cc1cnc(Cl)c2c1[nH]c1c3ccc(O)cc3ccc12,5.82,YHLDLIFRSUMEPD-UHFFFAOYSA-N,,,,Cc1cnc(Cl)c2c1[nH]c1c3ccc(O)cc3ccc12,
+[C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][C][C][Branch1][C][O][C][Ring2][Ring1][Branch1][Ring2][Ring1][C][C],CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,5.82,WBWWGRHZICKQGZ-UHFFFAOYSA-M,4411029.0,"cid is 4411029,compound_name is 2-[(3,7,12-Trihydroxy-24-oxocholan-24-yl)amino]ethanesulfonate sodium salt,cid_paras is 4411029,Molecular_Weight is 514.7,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 514.28384892,Monoisotopic_Mass is 514.28384892,Topological_Polar_Surface_Area is 155,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is -1,Complexity is 877,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 11,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])c1ccccc1Nc1ccccc1C(=O)[O-],5.82,ZFRNOTZQUGWMQN-UHFFFAOYSA-L,,,,O=C([O-])c1ccccc1Nc1ccccc1C(=O)[O-],
+[C][C][=C][C][=C][Branch1][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][Ring1],Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1C=C1,5.82,JZWYJVCNMUUCMM-UHFFFAOYSA-N,,,,Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1C=C1,
+[NH3+1][C][Branch2][Ring1][O][C][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)[O-])C(=O)[O-],5.82,DRCLPFURMHGQPC-UHFFFAOYSA-M,,,,[NH3+]C(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)[O-])C(=O)[O-],
+[N][#C][S][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],N#CSCCOc1ccc(Oc2ccccc2)cc1,5.82,YQZHGQYIMXWEHI-UHFFFAOYSA-N,,,CHEMBL39581,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)NCC(C=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1,5.82,HNJTWNHVYYHHQE-UHFFFAOYSA-N,,,,CC(=O)NCC(C=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1,
+[O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][O][C][NH2+1][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][=C][C][=C][S][C][N][=C][NH1][C][=Branch1][C][=O][C][Ring1][#Branch2][=Ring1][#Branch1],O=C(NCc1ccc(C[NH2+]Cc2ncc[nH]2)cc1)c1csc2nc[nH]c(=O)c12,5.82,RLANZYKQCHLLJS-UHFFFAOYSA-O,,,,O=C(NCc1ccc(C[NH2+]Cc2ncc[nH]2)cc1)c1csc2nc[nH]c(=O)c12,
+[O][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][O][Ring1][#Branch1],O=c1[nH]ccc2c(O)cccc12,5.82,LFUJIPVWTMGYDG-UHFFFAOYSA-N,1340.0,These molecules is an isoquinolinol that is isoquinoline in which the hydrogens at positions 1 and 5 are replaced by hydroxy groups. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.,CHEMBL338314,,74330.0
+[O][=C][Branch1][C][O-1][C][C][=C][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=S][N][C][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring2][Ring2][Branch1],O=C([O-])c1cc(-c2ccc(C(=S)NCc3ccc(-c4ccc(C(=O)[O-])o4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1,5.82,DUABZPJSLNDCHQ-UHFFFAOYSA-L,,,,O=C([O-])c1cc(-c2ccc(C(=S)NCc3ccc(-c4ccc(C(=O)[O-])o4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1csc2ccccc12,5.82,VLGMTYRMKMVUHJ-UHFFFAOYSA-N,,,CHEMBL4592040,,663971.0
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,5.83,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[O][=C][Branch1][N][N][C][C][N+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][C],O=C(NCC[N+]1CCOCC1)c1ccc(-c2c(CO)ccc3ccccc23)cc1,5.83,KAACRYJOUFRTCR-UHFFFAOYSA-N,,,,O=C(NCC[N+]1CCOCC1)c1ccc(-c2c(CO)ccc3ccccc23)cc1,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(N)=O)C(C)C)C(C)C,5.84,OAKLHNQDDQMTRC-UHFFFAOYSA-N,,,,CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(N)=O)C(C)C)C(C)C,
+[C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][N][Ring1][#Branch2][Ring1][#C],CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21,5.84,PNMQDIXULZYDDT-UHFFFAOYSA-N,,,CHEMBL3298400,,422591.0
+[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,5.84,IEDVJHCEMCRBQM-UHFFFAOYSA-N,5578.0,"This molecule is an odorless white powder. Bitter taste. (NTP, 1992), This molecule is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine., This molecule is an antifolate antibacterial agent that inhibits bacterial dihydrofolate reductase (DHFR), a critical enzyme that catalyzes the formation of tetrahydrofolic acid (THF) - in doing so, it prevents the synthesis of bacterial DNA and ultimately continued bacterial survival. This molecule is often used in combination with [sulfamethoxazole] due to their complementary and synergistic mechanisms but may be used as a monotherapy in the treatment and/or prophylaxis of urinary tract infections. It is structurally and chemically related to [pyrimethamine], another antifolate antimicrobial used in the treatment of plasmodial infections., This molecule is a Dihydrofolate Reductase Inhibitor Antibacterial. The mechanism of action of trimethoprim is as a Dihydrofolate Reductase Inhibitor, and Cytochrome P450 2C8 Inhibitor, and Organic Cation Transporter 2 Inhibitor., This molecule is a synthetic derivative of trimethoxybenzyl-pyrimidine with antibacterial and antiprotozoal properties.  As a pyrimidine inhibitor of bacterial dihydrofolate reductase, trimethoprim binds tightly to the bacterial enzyme, blocking the production of tetrahydrofolic acid from dihydrofolic acid.  The antibacterial activity of this agent is potentiated by sulfonamides. (NCI04)",CHEMBL22,,
+[C][C][Branch1][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,5.85,GNZNQASIFLEXCZ-UHFFFAOYSA-P,,,,CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,
+[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][NH1][Ring1][Branch1],CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,5.85,QAHXABIFJPGWDD-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CO)C(C)C)C(=O)NCC(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C,5.85,RDBNQFGZNJHDSS-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CO)C(C)C)C(=O)NCC(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C,
+[N][C][=C][C][Branch1][#Branch2][C][S][C][=N][C][=C][NH1][Ring1][Branch1][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1],Nc1cc(CSc2ncc[nH]2)c2nc(N)[nH]c(=O)c2c1,5.85,CEWKWXPCQGWWBM-UHFFFAOYSA-N,,,,Nc1cc(CSc2ncc[nH]2)c2nc(N)[nH]c(=O)c2c1,
+[C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O],CCOc1ccc2ccccc2c1C(=O)NCB(O)O,5.85,VGXJNGVFESCMME-UHFFFAOYSA-N,,,CHEMBL1234635,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=N][C][=C][C][Branch1][#C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][Br][=C][Ring1][#C][O][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1,5.85,SJMNJNRKVVVGRB-UHFFFAOYSA-M,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=N][C][=C][C][Branch1][#C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][Br][=C][Ring1][#C][O][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1,5.85,SJMNJNRKVVVGRB-UHFFFAOYSA-M,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=N][C][=C][C][Branch1][#C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][Br][=C][Ring1][#C][O][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1,5.85,SJMNJNRKVVVGRB-UHFFFAOYSA-M,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=N][C][=C][C][Branch1][#C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][Br][=C][Ring1][#C][O][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1,5.85,SJMNJNRKVVVGRB-UHFFFAOYSA-M,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=N][C][=C][C][Branch1][#C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][Br][=C][Ring1][#C][O][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1,5.85,SJMNJNRKVVVGRB-UHFFFAOYSA-M,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1,
+[C][C][C][C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O,5.85,PDRGHUMCVRDZLQ-UHFFFAOYSA-N,,,,CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O,
+[N][C][=C][C][Branch1][#Branch2][C][S][C][=N][C][=C][NH1][Ring1][Branch1][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1],Nc1cc(CSc2ncc[nH]2)c2nc(N)[nH]c(=O)c2c1,5.85,CEWKWXPCQGWWBM-UHFFFAOYSA-N,,,,Nc1cc(CSc2ncc[nH]2)c2nc(N)[nH]c(=O)c2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][#Branch1][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring1][O][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N],NC(=[NH2+])c1ccc(O)c(Oc2cc(C(=O)[O-])cc(Oc3cccc(-c4ncc[nH]4)c3)n2)c1,5.85,ILFWHJBPGCBXAY-UHFFFAOYSA-N,,,,NC(=[NH2+])c1ccc(O)c(Oc2cc(C(=O)[O-])cc(Oc3cccc(-c4ncc[nH]4)c3)n2)c1,
+[C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH3+1][=C][C][Branch2][Ring1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(NC(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1,5.85,UUMRCVIXZFKZAU-UHFFFAOYSA-O,,,,CC(NC(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1,
+[N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],Nc1c(O)cccc1C(=O)[O-],5.85,WJXSWCUQABXPFS-UHFFFAOYSA-M,54675871.0,"This molecule is a hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxybenzoate, an aminobenzoate and an aromatic amino-acid anion. It is functionally related to an anthranilate. It is a conjugate base of a 3-hydroxyanthranilic acid. It is a tautomer of a 2,3-dihydro-3-oxoanthranilate.",,Nc1c(O)cccc1C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][S][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CC(NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1,5.85,VMTJQZUZINLEKC-UHFFFAOYSA-M,,,,O=C([O-])CC(NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1,
+[C][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)[O-])c1,5.85,HXQLTRSIZRSFTR-UHFFFAOYSA-M,,,,Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)[O-])c1,
+[O][C][C][Branch1][C][O][C][N][C][=N][C][=N][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P],OCC(O)CNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12,5.85,TWEONIHFGKSPLC-UHFFFAOYSA-N,11739898.0,"cid is 11739898,compound_name is 3-(5,6-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-propane-1,2-diol,cid_paras is 11739898,Molecular_Weight is 360.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 360.15862589,Monoisotopic_Mass is 360.15862589,Topological_Polar_Surface_Area is 94.1,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 454,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL372247,,114339.0
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][I][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][O],O=C([O-])CNC(=O)c1ncc2c(I)cccc2c1O,5.85,FUMNLXHPILGSLC-UHFFFAOYSA-M,,,,O=C([O-])CNC(=O)c1ncc2c(I)cccc2c1O,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][Branch2][Ring1][Ring2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Ring2][Ring2][C][N][C][Branch1][C][C][=O],COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(OC2OC(C)C(O)C(O)C2O)C1NC(C)=O,5.85,YPRVZBCVMZKCRP-UHFFFAOYSA-N,,,,COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(OC2OC(C)C(O)C(O)C2O)C1NC(C)=O,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Branch1][C][O][C][Branch1][C][N][=O][C][C][C][C][C][C][Ring1][=Branch1],CC(C)(C)OC(=O)NC(C(=O)N1CC2OC(C)(C)C2C1C(=O)NC(CC1CCC1)C(O)C(N)=O)C1CCCCC1,5.85,HEJZVNHKOPZJEV-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NC(C(=O)N1CC2OC(C)(C)C2C1C(=O)NC(CC1CCC1)C(O)C(N)=O)C1CCCCC1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring2][#Branch2],NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1,5.85,SSQKDDJMCKLBOH-UHFFFAOYSA-O,,,,NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nccn21,5.85,RZRDQZQPTISYKY-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nccn21,
+[C][C][=C][C][=C][Branch1][C][S][C][Branch1][C][S][=C][Ring1][Branch2],Cc1ccc(S)c(S)c1,5.85,NIAAGQAEVGMHPM-UHFFFAOYSA-N,,,,Cc1ccc(S)c(S)c1,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][S][S][C][C][Branch2][#Branch1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][N][C][Ring2][=Branch1][P][=O],CC(C)CC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C[NH3+])CSSCC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C)C(=O)[O-])NC1=O,5.85,BQQWNPJJDJUUOY-UHFFFAOYSA-P,,,,CC(C)CC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C[NH3+])CSSCC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C)C(=O)[O-])NC1=O,
+[C][C][Branch1][C][C][C][C][Branch1][C][O][=C][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)C1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccccc1,5.85,XKOAFAIRGVAHRA-UHFFFAOYSA-N,,,,CC(C)C1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccccc1,
+[O][=C][Branch2][Ring1][=Branch1][N][=N][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1,5.85,CEFFVDCTYJLVFV-UHFFFAOYSA-N,,,,O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1,
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C],CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)CCC(C)C,5.85,XTRMRNMVFXWTCC-UHFFFAOYSA-N,,,,CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)CCC(C)C,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C([O-])Cc1ccc(O)c(Cl)c1,5.85,IYTUKSIOQKTZEG-UHFFFAOYSA-M,6951547.0,"cid is 6951547,compound_name is 3-Chloro-4-hydroxyphenylacetate,cid_paras is 6951547,Molecular_Weight is 185.58,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 185.0005467,Monoisotopic_Mass is 185.0005467,Topological_Polar_Surface_Area is 60.4,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is -1,Complexity is 166,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])Cc1ccc(O)c(Cl)c1,
+[C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][#C],COc1ccc(S(=O)(=O)NC(C)C(=O)[O-])cc1,5.85,XTCIPBHRVYICGT-UHFFFAOYSA-M,,,,COc1ccc(S(=O)(=O)NC(C)C(=O)[O-])cc1,
+[C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Ring1][=Branch2],CC1=NC(C(=O)[O-])CCN1,5.85,WQXNXVUDBPYKBA-UHFFFAOYSA-M,,,,CC1=NC(C(=O)[O-])CCN1,
+[N][C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][S][C][=Ring1][N][C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],Nc1nc(NC2CCCCC2)sc1C(O)c1cccc([N+](=O)[O-])c1,5.85,CCPRZJZSHLZPHS-UHFFFAOYSA-N,,,,Nc1nc(NC2CCCCC2)sc1C(O)c1cccc([N+](=O)[O-])c1,
+[C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][O][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring2],COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1,5.85,KDOXKRDIRCHNDT-UHFFFAOYSA-M,,,,COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][O][Ring1][#Branch1],O=C([O-])c1ccnc2c(O)cccc12,5.85,KPTUKANGPPVLMD-UHFFFAOYSA-M,,,,O=C([O-])c1ccnc2c(O)cccc12,
+[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][Branch2],O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,5.85,RTIXKCRFFJGDFG-UHFFFAOYSA-N,5281607.0,"These molecules is a dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7. It has a role as an anti-inflammatory agent, an antineoplastic agent, an antioxidant, a hepatoprotective agent, an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor and a plant metabolite. It is a dihydroxyflavone and a 7-hydroxyflavonol., This molecule is a natural product found in Scutellaria amoena, Lonicera japonica, and other organisms with data available., This molecule is found in carrot. Chrysin is a naturally occurring flavone chemically extracted from the blue passion flower (Passiflora caerulea). Honeycomb also contains small amounts. It is also reported in Oroxylum indicum or Indian trumpetflower. (Wikipedia).",CHEMBL117,,
+[C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=Branch1][Branch1][=C][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][O][Ring1][P],COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc(O)c(C)c1O2,5.85,WDUYGIAYQVHJDL-UHFFFAOYSA-M,,,,COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc(O)c(C)c1O2,
+[C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1],COC(=O)C(Cc1cnc[nH]1)NC(=O)C[NH+](CCc1ccccc1)CC(=O)[O-],5.85,GGPUXIJTYUPCEL-UHFFFAOYSA-N,,,,COC(=O)C(Cc1cnc[nH]1)NC(=O)C[NH+](CCc1ccccc1)CC(=O)[O-],
+[C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Ring1][P][N][=C][Ring2][Ring1][#Branch1],c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)nc1,5.85,ZMZZAQWHHFSQPH-UHFFFAOYSA-N,,,CHEMBL1390049,,
+[O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch1],O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1,5.85,FTXKDYBMOPKENQ-UHFFFAOYSA-N,,,CHEMBL3113992,,401876.0
+[O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][NH1][C][Branch1][C][Br][=C][Branch1][C][Br][C][=Ring1][#Branch1][Br],Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br,5.85,LXMNWKJHYOZUQL-UHFFFAOYSA-N,324093.0,This molecule is a member of pyrroles. It has a role as a metabolite.,CHEMBL1235156,,228963.0
+[C][C][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N],Cc1nc2c(O)cccc2c(=O)[nH]1,5.85,YJDAOHJWLUNFLX-UHFFFAOYSA-N,135398517.0,This molecule is a member of the class of quinazolines that is quinazolin-4(1H)-one substituted by a hydroxy group at position 8 and a methyl group at position 2. It has been shown to exhibit inhibitory activity against poly(ADP-ribose) polymerase. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of quinazolines and a member of phenols.,CHEMBL123904,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,5.85,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][=Branch1][#Branch1][=O],CC([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC1CSSCC(C(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)NC1=O,5.85,ZHJGQMRYGSDKSD-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC1CSSCC(C(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)NC1=O,
+[N][C][=Branch1][C][=O][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][=Branch1][C][=O][O-1],NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CCC(=O)[O-],5.86,LCRMTWMEWROWAI-UHFFFAOYSA-N,,,,NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CCC(=O)[O-],
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],CN(C)c1ccc(C=O)cc1,5.86,BGNGWHSBYQYVRX-UHFFFAOYSA-N,7479.0,"This molecule is a member of the class of benzaldehydes that is benzaldehyde carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has a role as a chromogenic compound. It is a member of benzaldehydes, a substituted aniline and a tertiary amino compound.",CHEMBL3188333,,
+[C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Branch1][C][C][N][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(C(=O)[O-])c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,5.86,XRPUJSGGRFQZPJ-UHFFFAOYSA-M,,,,CCCC(C(=O)[O-])c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,
+[C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][C][C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][C][O][=C][Ring1][=C][O][C][C][Ring2][Ring1][#Branch2][O],Cc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)CC1O,5.86,NFOSSDOJFGCEOO-UHFFFAOYSA-N,,,,Cc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)CC1O,
+[C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][C][Br][=C][Ring1][=Branch2][C][Ring2][Ring1][C][O][=C][Ring2][Ring1][O],CC(F)(F)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(Br)c3)C2O)c1,5.86,QBRKIXCNLLQOPH-UHFFFAOYSA-O,,,,CC(F)(F)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(Br)c3)C2O)c1,
+[C][N][C][Branch2][Ring1][#Branch1][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21,5.86,XLESLWHDVUIEMT-UHFFFAOYSA-N,,,CHEMBL2064330,,356425.0
+[C][C][NH2+1][C][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][S][Ring1][=N],CC1[NH2+]C2C(OC(CO)C(O)C2O)S1,5.86,XWPUWEBFKDEDIF-UHFFFAOYSA-O,,,,CC1[NH2+]C2C(OC(CO)C(O)C2O)S1,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)(C)CC(C)(C)c1ccc(O)cc1,5.86,ISAVYTVYFVQUDY-UHFFFAOYSA-N,8814.0,This molecule is an alkylbenzene.,CHEMBL259327,,161833.0
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=C],O=C1C=C(c2cccc(O)c2)S(=O)(=O)N1,5.87,FJABEDRGNJSWCC-UHFFFAOYSA-N,,,,O=C1C=C(c2cccc(O)c2)S(=O)(=O)N1,
+[C][C][NH1][N][=C][C][=C][C][Branch2][Ring2][Branch2][C][=C][N][=C][C][Branch2][Ring1][N][O][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C][=C][Ring2][Ring1][=Branch2][=C][C][=Ring2][Ring2][C][Ring2][Ring1][#C],Cc1[nH]nc2ccc(-c3cncc(OCC([NH3+])Cc4cccc(OCC5CCCCC5)c4)c3)cc12,5.87,MFYOLTIJRSXVBH-UHFFFAOYSA-O,,,,Cc1[nH]nc2ccc(-c3cncc(OCC([NH3+])Cc4cccc(OCC5CCCCC5)c4)c3)cc12,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)[O-],5.87,LCMWVZLBCUVDAZ-UHFFFAOYSA-N,,,,[NH3+]CCCCC([NH3+])C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][NH2+1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1],Cc1sc2ccccc2c1C[NH2+]CCCNC(=O)Nc1ccsc1,5.87,ZZQDVOMENGYSEJ-UHFFFAOYSA-O,,,,Cc1sc2ccccc2c1C[NH2+]CCCNC(=O)Nc1ccsc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Branch1][=C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1],NC(=[NH2+])c1ccc2cc(C3CC3c3ccccc3)ccc2c1,5.88,NQRIWXVAIWPBEM-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2cc(C3CC3c3ccccc3)ccc2c1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][O][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CC=CC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)[O-])C(C)C)C(C)C)C(C)O)C(C)CC,5.88,QQEKELAGERFSKP-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(C)C(=O)N1CC=CC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)[O-])C(C)C)C(C)C)C(C)O)C(C)CC,
+[C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Ring1][=N][Ring2][Ring1][C],CC(=O)C(CC(=O)[O-])NC(=O)C1C=CC(C)n2c(=O)n(CCCC(=O)[O-])c(=O)n21,5.88,LRHUPKCRNOBKEW-UHFFFAOYSA-L,,,,CC(=O)C(CC(=O)[O-])NC(=O)C1C=CC(C)n2c(=O)n(CCCC(=O)[O-])c(=O)n21,
+[N][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],N=C1C(NS(=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc1ccccc1,5.88,KGFDAVKRDSRWFB-UHFFFAOYSA-N,,,,N=C1C(NS(=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc1ccccc1,
+[O][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][N],O=c1cc(N2CC[NH2+]CC2)oc2c(-c3ccccc3)cccc12,5.88,NGAGMBNBKCDCDJ-UHFFFAOYSA-O,,,,O=c1cc(N2CC[NH2+]CC2)oc2c(-c3ccccc3)cccc12,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)[O-],5.89,NKKFVJRLCCUJNA-UHFFFAOYSA-P,,,,[NH3+]CCCCC([NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][C][C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][C][C],CCCCc1nc(N)sc1CCC,5.89,ZNFBTPMYWAYKSL-UHFFFAOYSA-N,23585837.0,"cid is 23585837,compound_name is 4-Butyl-5-propyl-1,3-thiazol-2-amine,cid_paras is 23585837,Molecular_Weight is 198.33,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 198.11906976,Monoisotopic_Mass is 198.11906976,Topological_Polar_Surface_Area is 67.2,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 141.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCc1nc(N)sc1CCC,
+[N][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][N][=O][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][P],Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1,5.89,DGWXOLHKVGDQLN-UHFFFAOYSA-N,,,CHEMBL303958,,
+[C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],Cc1ccc(S(=O)(=O)NC(Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)cc1,5.89,PMAVBGMUJOOBHN-UHFFFAOYSA-O,,,,Cc1ccc(S(=O)(=O)NC(Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)cc1,
+[C][C][C][C][C][C][S][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CCCCCCSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],5.89,HXJDWCWJDCOHDG-UHFFFAOYSA-M,,,,CCCCCCSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],
+[O][C][C][O][C][Branch2][=Branch2][N][O][C][C][Branch2][Branch2][#Branch1][O][C][C][Branch2][#Branch1][C][O][C][C][Branch1][C][O][C][O][C][Branch2][Branch1][P][C][O][C][O][C][Branch2][Ring1][Branch2][C][O][C][Ring1][Ring1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][S][O][C][Ring2][Ring2][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Branch1][S][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][=Branch1][#Branch2][O],OCC1OC(OC2C(OC3C(OC4C(O)COC(COC5OC(C6OC67OC(CO)C(O)C(O)C7O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,5.89,WTCIQDTXWZUMQG-UHFFFAOYSA-N,,,,OCC1OC(OC2C(OC3C(OC4C(O)COC(COC5OC(C6OC67OC(CO)C(O)C(O)C7O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,
+[O][C][C][N][C][=N][C][=N][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P],OCCNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12,5.89,MPJYGQHMIFDQIN-UHFFFAOYSA-N,,,CHEMBL366312,,
+[O][=C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][N],O=C1NC(C(=O)[O-])=CC(C(=O)[O-])N1,5.89,WVCOMWPLPGATRR-UHFFFAOYSA-L,,,,O=C1NC(C(=O)[O-])=CC(C(=O)[O-])N1,
+[C][C][C][C][C][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCCCCCCC([NH3+])C(O)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.89,BQGPJXHWGIKJKY-UHFFFAOYSA-N,,,,CCCCCCCC([NH3+])C(O)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][C][C][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][=Branch1][C][=O][C][=Ring1][S][C],CC=C(C)C=CC=CC(OC)C(C)C(OC)C(C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C,5.89,UZHDGDDPOPDJGM-UHFFFAOYSA-N,,,,CC=C(C)C=CC=CC(OC)C(C)C(OC)C(C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C,
+[C][C][Branch1][C][C][C][C][Branch2][#C][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][=N][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][=Branch1][P][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)C(Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])C(C)C)C(C)O)C(C)O)C(C)O)C(C)C)C(=O)[O-],5.89,LVBBKSLCJYJKCV-UHFFFAOYSA-I,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)C(Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])C(C)C)C(C)O)C(C)O)C(C)O)C(C)C)C(=O)[O-],
+[O][=C][Branch1][#C][O][N][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1],O=C(ON=Cc1ccc(O)cc1)C1CCCCC1,5.89,YWZBYSBZDQWXGQ-UHFFFAOYSA-N,,,,O=C(ON=Cc1ccc(O)cc1)C1CCCCC1,
+[C][C][Branch1][C][C][C][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-],5.89,GBEOSVFPAUSYFT-UHFFFAOYSA-O,,,,CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-],
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][O][C][=C][C][Ring1][#Branch2][Ring1][#Branch1][C][C][NH1+1][Branch1][C][C][C][Ring1][S],COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](C)C2,5.89,ASUTZQLVASHGKV-UHFFFAOYSA-O,,,,COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](C)C2,
+[C][S][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CO)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C=O)CC(=O)[O-],5.89,JPDMARFSMHJZAI-UHFFFAOYSA-M,,,,CSCCC(NC(=O)C(CO)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C=O)CC(=O)[O-],
+[C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][Branch1][O][C][C][NH3+1][C][Branch1][C][C][=C][Ring1][N][=C][Ring2][Ring1][Branch2],CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCC[NH3+])c(C)c2)c1,5.89,PHTPPZCTHZHCQD-UHFFFAOYSA-O,,,,CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCC[NH3+])c(C)c2)c1,
+[C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][Branch2][Branch1][Ring2][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][Branch1][C][O][C][O][C][Ring1][Ring1][Branch1][Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][Ring1][=Branch2][Branch1][C][O][C][C][Ring1][P][O][C][C][Ring2][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring1][=N][=O],CC(=O)OC1C(C)OC(c2ccc3c(c2O)C(O)C24OC2(C3=O)C2(O)C(=O)C=C(C)CC2(O)CC4O)CC1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O,5.89,PLEGMCYXNQPJNV-UHFFFAOYSA-N,54696356.0,This molecule is a natural product found in Streptomyces antibioticus with data available.,,CC(=O)OC1C(C)OC(c2ccc3c(c2O)C(O)C24OC2(C3=O)C2(O)C(=O)C=C(C)CC2(O)CC4O)CC1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][N][C][=O],NC(=[NH2+])NCCCCNC=O,5.89,IVIOHCYSMUONDQ-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCCNC=O,
+[NH3+1][C][NH2+1][C][Branch1][C][O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Br],[NH3+]C1[NH2+]C(O)NC(=O)C1Br,5.89,UFQFGRNMKJPPML-UHFFFAOYSA-P,,,,[NH3+]C1[NH2+]C(O)NC(=O)C1Br,
+[C][C][C][C][C][Branch2][Ring1][=C][S][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N+1][=Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][C][C][NH2+1][C][Ring1][=Branch1][C][Ring1][O],CCCCC(Sc1[nH]c2ccccc2c(=O)[n+]1-c1cccc(Cl)c1)C(=O)N1CCCC2(CCC[NH2+]C2)C1,5.89,GMBUMIBZLYNLLU-UHFFFAOYSA-P,,,,CCCCC(Sc1[nH]c2ccccc2c(=O)[n+]1-c1cccc(Cl)c1)C(=O)N1CCCC2(CCC[NH2+]C2)C1,
+[O][=C][C][C][Branch2][Ring1][Branch2][C][NH2+1][C][C][C][O][N][=C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2],O=C1CC(C[NH2+]CCCON=Cc2cccc(C(=O)[O-])c2)=NC(=O)N1,5.89,LUBYUODXLZGHNY-UHFFFAOYSA-N,,,,O=C1CC(C[NH2+]CCCON=Cc2cccc(C(=O)[O-])c2)=NC(=O)N1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)CC)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C=O)C(C)O,5.89,QZRCTCXQFUANQY-UHFFFAOYSA-S,,,,CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)CC)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C=O)C(C)O,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1,5.89,CGIGDMFJXJATDK-UHFFFAOYSA-M,,,,COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],5.89,ZAOFTXKTMNEZHA-UHFFFAOYSA-P,,,,CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][C][Ring1][S][=C][Ring2][Ring1][#Branch2],NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(-c4ccccc4)sc2CC3)c1,5.89,AYHKZEZLXXZWCN-UHFFFAOYSA-N,11750889.0,"cid is 11750889,compound_name is 3-(8-Phenyl-5,6-dihydro-thieno[2,3-h]quinazolin-2-ylamino)-benzenesulfonamide,cid_paras is 11750889,Molecular_Weight is 434.5,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 434.08711818,Monoisotopic_Mass is 434.08711818,Topological_Polar_Surface_Area is 135,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 694,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(-c4ccccc4)sc2CC3)c1,
+[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Ring1][N],Oc1ccc2c(c1)Oc1cc(O)ccc1N2,5.89,QYSWYZJMJYEEGC-UHFFFAOYSA-N,,,,Oc1ccc2c(c1)Oc1cc(O)ccc1N2,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCC(=O)[O-],5.89,TUNFSRHWOTWDNC-UHFFFAOYSA-M,4075158.0,"This molecule is a long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 14:0, a 2-saturated fatty acid anion, an omega-methyl fatty acid anion and a 2,3-saturated fatty acid(1-). It is a conjugate base of a tetradecanoic acid.",,CCCCCCCCCCCCCC(=O)[O-],
+[NH3+1][C][Branch1][Ring1][C][O][C][C][=C][C][Branch1][C][I][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][I][=C][Ring1][S],[NH3+]C(CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1,5.89,NKOSKXJRVWVXRI-UHFFFAOYSA-O,,,,[NH3+]C(CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1,
+[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][N][O][C],CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC,5.89,GNVDUBDEFCSRTA-UHFFFAOYSA-N,,,,CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC,
+[C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][N][O][C],CC[NH+]1CCCC1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC,5.89,AFNPLUMDSLEAPD-UHFFFAOYSA-O,,,,CC[NH+]1CCCC1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC,
+[C][C][C][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][F],CCC([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F,5.89,QGNCSBUPDDCXSH-UHFFFAOYSA-O,,,,CCC([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F,
+[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc2nc[nH]c12,5.89,OUXPKPPPOPWHCW-UHFFFAOYSA-N,,,CHEMBL2031556,,
+[O][=C][Branch2][Ring1][Branch2][C][C][S][C][Branch1][=N][N][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][C][Ring1][#C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(CC1SC(N=NCc2ccccc2O)=NC1=O)Nc1cccc(C(F)(F)F)c1,5.89,GYLJTBMHRCECQI-UHFFFAOYSA-N,,,,O=C(CC1SC(N=NCc2ccccc2O)=NC1=O)Nc1cccc(C(F)(F)F)c1,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][O][C],COc1ccc(-c2cc(C(=O)NC(CO)Cc3cccc(C#N)c3)co2)cc1OC,5.89,WYLRQKDQMNFNCH-UHFFFAOYSA-N,,,,COc1ccc(-c2cc(C(=O)NC(CO)Cc3cccc(C#N)c3)co2)cc1OC,
+[C][NH1+1][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][C][C][Ring2][Ring1][N],C[NH+]1CCN(C(=O)Nc2ccc3c(c2)C(NC(=O)c2ccccc2)CCC3)CC1,5.89,QTWWLOSRVGQGNN-UHFFFAOYSA-O,,,,C[NH+]1CCN(C(=O)Nc2ccc3c(c2)C(NC(=O)c2ccccc2)CCC3)CC1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CS)NC(=O)C([NH3+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CO)C(=O)[O-],5.89,USQBULVDJZMBCZ-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CS)NC(=O)C([NH3+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CO)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][C][C][C][C][=Branch1][P][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc(C=C2CCCCC(=Cc3ccc(C(N)=[NH2+])cc3)C2=O)cc1,5.9,BGRKMKHJBDYTGS-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(C=C2CCCCC(=Cc3ccc(C(N)=[NH2+])cc3)C2=O)cc1,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O],CC(=O)Oc1ccc(C=CC(=O)NCCc2ccccc2)cc1OC(C)=O,5.9,GARHCDOTUULBOQ-UHFFFAOYSA-N,11957394.0,"cid is 11957394,compound_name is 4-{(1e)-3-Oxo-3-[(2-Phenylethyl)amino]prop-1-En-1-Yl}-1,2-Phenylene Diacetate,cid_paras is 11957394,Molecular_Weight is 367.4,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 9,Exact_Mass is 367.14197277,Monoisotopic_Mass is 367.14197277,Topological_Polar_Surface_Area is 81.7,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 539,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)Oc1ccc(C=CC(=O)NCCc2ccccc2)cc1OC(C)=O,
+[C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][Ring1][O][C][C][C][C][C][Branch1][C][C][C][Branch1][C][O][N][Ring2][Ring2][C],COc1c(O)cc2c(O)c1CC(C)CC(OC)C(O)C(C)CC(C)C(OC(N)=O)C(OC)CCCC(C)C(O)N2,5.9,FIAPTQFHENWHHY-UHFFFAOYSA-N,,,,COc1c(O)cc2c(O)c1CC(C)CC(OC)C(O)C(C)CC(C)C(OC(N)=O)C(OC)CCCC(C)C(O)N2,
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O,5.9,HAWINQMQXQMONI-UHFFFAOYSA-O,,,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][O],CCCCCCCCCCCCCCCCCCCC(=O)NCCO,5.9,AUJVQJHODMISJP-UHFFFAOYSA-N,3787294.0,This molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of eicosanoic acid. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It is functionally related to an icosanoic acid.,CHEMBL4237704,,
+[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)[O-])cnc2c1,5.9,OWUQUQCSBQATFQ-UHFFFAOYSA-M,,,,Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)[O-])cnc2c1,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=NH2+1][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(Cl)cc1,5.9,QMNFFXRFOJIOKZ-UHFFFAOYSA-P,,,,CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(Cl)cc1,
+[C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCC=CCCCCCCCCCCC(=O)[O-],5.9,OXEDXHIBHVMDST-UHFFFAOYSA-M,18435197.0,"cid is 18435197,compound_name is (E)-octadec-12-enoate,cid_paras is 18435197,Molecular_Weight is 281.5,XLogP3 is 7.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 14,Exact_Mass is 281.248055291,Monoisotopic_Mass is 281.248055291,Topological_Polar_Surface_Area is 40.1,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1.0,Complexity is 228.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 1.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CCCCCC=CCCCCCCCCCCC(=O)[O-],
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][N][C][Branch1][C][C][=O],COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1NC(C)=O,5.91,JPIHIQIYWZWIPU-UHFFFAOYSA-N,3660162.0,"cid is 3660162,compound_name is N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide,cid_paras is 3660162,Molecular_Weight is 397.37,XLogP3 is -3.6,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 6,Exact_Mass is 397.15841068,Monoisotopic_Mass is 397.15841068,Topological_Polar_Surface_Area is 187,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 494,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 10,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1NC(C)=O,
+[C][O][C][=C][C][Branch2][Ring2][=C][C][=N][N][Branch2][Ring1][#Branch2][C][C][C][C][Branch1][S][NH1+1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][C][Ring1][#C][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],COc1cc(-c2nn(C3CCC([NH+]4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C,5.91,ZMNWFTYYYCSSTF-UHFFFAOYSA-O,,,,COc1cc(-c2nn(C3CCC([NH+]4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C,
+[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][N][O],Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O,5.91,AYKGPCNWPACUQV-UHFFFAOYSA-N,6540289.0,"cid is 6540289,compound_name is 6-Chloro-9-hydroxy-1,3-dimethyl-1,9-dihydro-4H-pyrazolo[3,4-B]quinolin-4-one,cid_paras is 6540289,Molecular_Weight is 263.68,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 263.0461543,Monoisotopic_Mass is 263.0461543,Topological_Polar_Surface_Area is 58.4,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 367,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL207228,,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(N)=O)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-],5.91,FHSJZVSWEUDHRD-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(N)=O)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][NH1+1][C][C][C][Branch2][Ring2][Ring2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][Ring2][Ring1][Ring2][=Ring1][=C][C][Branch1][C][O][C][Ring2][Ring1][O],C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,5.91,BIIVYFLTOXDAOV-UHFFFAOYSA-O,29410661.0,This molecule is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of an alvocidib.,,C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,
+[Br][C][=C][C][=C][Branch2][Ring2][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring1][S][C][=C][Ring2][Ring1][=C],Brc1ccc(C2Oc3ccccc3C3=C2C(c2ccc(Br)cc2)n2ncnc2N3)cc1,5.91,HNNGTASVWGJHBY-UHFFFAOYSA-N,3262990.0,"cid is 3262990,compound_name is 6,7-bis(4-bromophenyl)-7,12-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine,cid_paras is 3262990,Molecular_Weight is 536.2,XLogP3 is 5.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 535.96704,Monoisotopic_Mass is 533.96909,Topological_Polar_Surface_Area is 52,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 689,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL584303,,202262.0
+[C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],COC1OC(C)C(O)C(O)C1O,5.91,OHWCAVRRXKJCRB-UHFFFAOYSA-N,242517.0,This molecule is a natural product found in Rhododendron japonicum with data available.,,COC1OC(C)C(O)C(O)C1O,
+[C][=C][C][O][C][=C][Branch1][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][C][NH2+1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1],C=CCOc1c(CC=C)cc(Cl)cc1C[NH2+]CCCNC(=O)Nc1ccsc1,5.91,URWYJJPMIHXZQA-UHFFFAOYSA-O,,,,C=CCOc1c(CC=C)cc(Cl)cc1C[NH2+]CCCNC(=O)Nc1ccsc1,
+[C][O][C][=C][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][#Branch1][=C][C][Ring2][Ring2][Ring1][=O][C][Ring2][Ring2][Ring2][=O],COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,5.92,QTQAWLPCGQOSGP-UHFFFAOYSA-N,3460.0,This molecule is a benzoquinone antineoplastic antibiotic isolated from the bacterium Streptomyces hygroscopicus.  This molecule binds to and inhibits the cytosolic chaperone functions of heat shock protein 90 (HSP90).  HSP90 maintains the stability and functional shape of many oncogenic signaling proteins; the inhibition of HSP90 promotes the proteasomal degradation of oncogenic signaling proteins that may be over-expressed or overactive in tumor cells. (NCI04),,COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,
+[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][Ring2][Ring2][#Branch1][Ring2][Ring2][Ring1],CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N3CCCCC3CCC(=O)c3nccs3)cccc12,5.92,KACDHMPRLCAESX-UHFFFAOYSA-O,,,,CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N3CCCCC3CCC(=O)c3nccs3)cccc12,
+[C][O][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][C][O][C][Branch2][Branch1][Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][C][O][C][Ring2][Ring2][Branch2][Branch1][C][C][C],COC1C(OC(N)=O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,5.92,YJQPYGGHQPGBLI-UHFFFAOYSA-N,54678491.0,This molecule is a natural product found in Streptomyces niveus and Actinoalloteichus cyanogriseus with data available.,CHEMBL35025,,
+[C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],CC(NC(=O)C(CS)Cc1ccccc1)C(=O)NCC(N)=O,5.92,AUJQAKJLNYFOHT-UHFFFAOYSA-N,,,,CC(NC(=O)C(CS)Cc1ccccc1)C(=O)NCC(N)=O,
+[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,5.92,AUNGANRZJHBGPY-UHFFFAOYSA-N,1072.0,"This molecule is a natural product found in Syzygium, Eremothecium gossypii, and Aspergillus unilateralis with data available.",CHEMBL511565,,180003.0
+[N][C][=Branch1][C][=NH2+1][N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][S][Ring1][S][=C][S][Ring2][Ring1][Branch1],NC(=[NH2+])Nc1nc(-c2ccc(CNc3nc4ccccc4[nH]3)s2)cs1,5.92,CKJGKHXCUDWFDC-UHFFFAOYSA-O,,,,NC(=[NH2+])Nc1nc(-c2ccc(CNc3nc4ccccc4[nH]3)s2)cs1,
+[O][=C][O][C][=C][N][Ring1][Branch1][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],O=c1occn1N=Cc1ccc([N+](=O)[O-])o1,5.92,OEJYWOUVKXLNIN-UHFFFAOYSA-N,45480538.0,"This molecule is an oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent. It has a role as an epitope. It is a member of furans, a C-nitro compound and an oxazoline.",,O=c1occn1N=Cc1ccc([N+](=O)[O-])o1,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)[O-],5.92,FZVUUUAMOWPJTM-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)[O-],
+[C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCCCC2)cc1,5.92,RNNMXTSTLVYYQG-UHFFFAOYSA-O,,,,Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCCCC2)cc1,
+[O][=C][Branch2][Ring1][=N][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NCC(=O)N1C(C(=O)[O-])CCC1c1ccccc1)C(S)Cc1ccccc1,5.92,ZWDQTNWLXALTOV-UHFFFAOYSA-M,,,,O=C(NCC(=O)N1C(C(=O)[O-])CCC1c1ccccc1)C(S)Cc1ccccc1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],5.92,SJNZALDHDUYDBU-UHFFFAOYSA-Q,,,,NC(=[NH2+])NCCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)[O-],5.92,TXAYAKRJZNUXJO-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][O][C][Ring2][Ring1][S][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O,5.92,NNISLDGFPWIBDF-UHFFFAOYSA-N,,,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O,
+[C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][B][Branch1][C][O][O],CC(=O)NC(Cc1ccc(Cl)cc1)B(O)O,5.92,RXLZVMNEWVUOSX-UHFFFAOYSA-N,,,,CC(=O)NC(Cc1ccc(Cl)cc1)B(O)O,
+[C][NH2+1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],C[NH2+]CCNS(=O)(=O)c1cccc2cnccc12,5.92,PJWUXKNZVMEPPH-UHFFFAOYSA-O,7000066.0,"cid is 7000066,compound_name is 2-(Isoquinolin-5-ylsulfonylamino)ethyl-methylazanium,cid_paras is 7000066,Molecular_Weight is 266.34,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 266.09632294,Monoisotopic_Mass is 266.09632294,Topological_Polar_Surface_Area is 84,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 1,Complexity is 353,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C[NH2+]CCNS(=O)(=O)c1cccc2cnccc12,
+[C][O][C][=C][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][#Branch1][=C][C][Ring2][Ring2][Ring1][=O][C][Ring2][Ring2][Ring2][=O],COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,5.92,QTQAWLPCGQOSGP-UHFFFAOYSA-N,3460.0,This molecule is a benzoquinone antineoplastic antibiotic isolated from the bacterium Streptomyces hygroscopicus.  This molecule binds to and inhibits the cytosolic chaperone functions of heat shock protein 90 (HSP90).  HSP90 maintains the stability and functional shape of many oncogenic signaling proteins; the inhibition of HSP90 promotes the proteasomal degradation of oncogenic signaling proteins that may be over-expressed or overactive in tumor cells. (NCI04),,COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,
+[C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O],CCOc1ccc2ccccc2c1C(=O)NCB(O)O,5.92,VGXJNGVFESCMME-UHFFFAOYSA-N,,,CHEMBL1234635,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][Ring1][=N],O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,5.92,FWEOQOXTVHGIFQ-UHFFFAOYSA-M,,,,O=S(=O)([O-])c1cccc2cccc(Nc3ccccc3)c12,
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O],OCC1C[NH2+]CC(O)C1O,5.92,QPYJXFZUIJOGNX-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1O,
+[O][=C][C][C][C][C][=C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch1],O=C1CCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1,5.92,AQKZYZQONWDDLS-UHFFFAOYSA-N,,,,O=C1CCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][=N],O=C([O-])c1ccc(Cc2ccccc2Cl)o1,5.92,YRUPEIZURHOLHV-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Cc2ccccc2Cl)o1,
+[C][C][=C][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][S][C],Cc1cccc(Nc2ccccc2C(=O)[O-])c1C,5.92,HYYBABOKPJLUIN-UHFFFAOYSA-M,,,,Cc1cccc(Nc2ccccc2C(=O)[O-])c1C,
+[O][C][C][O][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch2][=Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch1][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][Ring2][Ring2][#C][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring2][Branch1][O][O][C][Branch1][C][O][C][Ring2][=Branch1][=Branch1][O],OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,5.92,WHGYBXFWUBPSRW-UHFFFAOYSA-N,320761.0,This molecule is a natural product found in Taxus cuspidata with data available.,,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,
+[O][=C][Branch1][C][O-1][C][N][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][NH1][C][=Branch1][C][=O][C][=Ring1][S][O],O=C([O-])c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O,5.92,OZDSTVKQUHMIRA-UHFFFAOYSA-M,,,,O=C([O-])c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O,
+[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][=Branch2][C][C][=C][C][=C][C][Ring1][=Branch1][C][Branch1][C][N][=N][C][Ring1][=N][=N][Ring2][Ring1][C],Nc1nc(N)c2nc(C3C=CC=CC3)c(N)nc2n1,5.92,OCJNLHNAZMHJOX-UHFFFAOYSA-N,,,,Nc1nc(N)c2nc(C3C=CC=CC3)c(N)nc2n1,
+[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,5.92,TZBJGXHYKVUXJN-UHFFFAOYSA-N,5280961.0,"This molecule is a 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen, a plant metabolite, a geroprotector and a human urinary metabolite. It is a conjugate acid of a genistein(1-)., An isoflavonoid derived from soy products. It inhibits protein-tyrosine kinase and topoisomerase-II (DNA topoisomerases, type II) activity and is used as an antineoplastic and antitumor agent. Experimentally, it has been shown to induce G2 phase arrest in human and murine cell lines.  Additionally, genistein has antihelmintic activity. It has been determined to be the active ingredient in Felmingia vestita, which is a plant traditionally used against worms. It has shown to be effective in the treatment of common liver fluke, pork trematode and poultry cestode.  Further, genistein is a phytoestrogen which has selective estrogen receptor modulator properties. It has been investigated in clinical trials as an alternative to classical hormone therapy to help prevent cardiovascular disease in postmenopausal women.    Natural sources of genistein include tofu, fava beans, soybeans, kudzu, and lupin., This molecule is a soy-derived isoflavone and phytoestrogen with antineoplastic activity. This molecule binds to and inhibits protein-tyrosine kinase, thereby disrupting signal transduction and inducing cell differentiation.  This agent also inhibits topoisomerase-II, leading to DNA fragmentation and apoptosis, and induces G2/M cell cycle arrest.  This molecule exhibits antioxidant, antiangiogenic, and immunosuppressive activities. (NCI04), This molecule is a natural product found in Pterocarpus indicus, Ficus septica, and other organisms with data available., This molecule is one of several known isoflavones. Isoflavones compounds, such as genistein and daidzein, are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. This molecule is a natural bioactive compound derived from legumes and has drawn because of its potentially beneficial effects on some human degenerative diseases. It has a weak estrogenic effect and is a well-known non-specific tyrosine kinase inhibitor at pharmacological doses. Epidemiological studies show that genistein intake is inversely associated with the risk of cardiovascular diseases. Data suggests a protective role of genistein in cardiovascular events. However, the mechanisms of the genistein action on vascular protective effects are unclear. Past extensive studies exploring its hypolipidemic effect resulted in contradictory data. This molecule also is a relatively poor antioxidant. However, genistein protects against pro-inflammatory factor-induced vascular endothelial barrier dysfunction and inhibits leukocyte-endothelium interaction, thereby modulating vascular inflammation, a major event in the pathogenesis of atherosclerosis. This molecule exerts a non-genomic action by targeting on important signaling molecules in vascular endothelial cells (ECs). This molecule rapidly activates endothelial nitric oxide synthase and production of nitric oxide in ECs. This genistein effect is novel since it is independent of its known effects, but mediated by the cyclic adenosine monophosphate/protein kinase A (cAMP/PKA) cascade. This molecule directly stimulates the plasma membrane-associated adenylate cyclases, leading to activation of the cAMP signaling pathway. In addition, genistein activates peroxisome proliferator-activated receptors, ligand-activated nuclear receptors important to normal vascular function. Furthermore, genistein reduces reactive oxygen species (ROS) by attenuating the expression of ROS-producing enzymes. These findings reveal the roles for genistein in the regulation of vascular function and provide a basis for further investigating its therapeutic potential for inflammatory-related vascular disease.  (A3190).",CHEMBL44,,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-],5.92,KIPYIYIEPQVUSU-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-],
+[C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][C][=C][Ring1][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1,5.92,JYHIGYLGYNCMGI-UHFFFAOYSA-M,,,,Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1,
+[C][C][=C][N][Branch2][Branch1][N][C][O][C][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][Branch1][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring2][=O],Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O,5.92,YMSLYTIPSGCZRM-UHFFFAOYSA-N,,,,Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O,
+[C][C][Branch1][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)[O-])C(C)C,5.92,HDFDSUUZRFWHMT-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)[O-])C(C)C,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][N][=N][Ring1][Branch2],COc1ccccc1-c1cc(Cl)nc(N)n1,5.92,SYQGHXNIIBJJKO-UHFFFAOYSA-N,,,CHEMBL1236713,,229007.0
+[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][NH2+1][C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=S(=O)(NCC[NH2+]CC=Cc1ccc(Br)cc1)c1cccc2cnccc12,5.92,ZKZXNDJNWUTGDK-UHFFFAOYSA-O,,,,O=S(=O)(NCC[NH2+]CC=Cc1ccc(Br)cc1)c1cccc2cnccc12,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][N][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=N][=O],CN1C(=[NH2+])NC(C)(c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)CC1=O,5.92,ZJFIBYCNZHIVEL-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(C)(c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)CC1=O,
+[C][C][C][C][NH2+1][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][=N],CC12CC[NH2+]C1Nc1ccc(O)cc12,5.92,BLEHTFVVORLVPX-UHFFFAOYSA-O,,,,CC12CC[NH2+]C1Nc1ccc(O)cc12,
+[B+2][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C],[B+2]CNC(=O)c1c(OC)cccc1OC,5.92,XEIDHJXVRXYHKC-UHFFFAOYSA-N,,,,[B+2]CNC(=O)c1c(OC)cccc1OC,
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,5.92,KZNIFHPLKGYRTM-UHFFFAOYSA-N,5280443.0,"This molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells. It has a role as a metabolite and an antineoplastic agent. It is a conjugate acid of an apigenin-7-olate., This molecule is a natural product found in Verbascum lychnitis, Carex fraseriana, and other organisms with data available., This molecule is a plant-derived flavonoid that has significant promise as a skin cancer chemopreventive agent. This molecule inhibits the expression of involucrin (hINV), a marker of keratinocyte differentiation, is increased by differentiating agents via a protein kinase Cdelta (PKCdelta), Ras, MEKK1, MEK3 cascade that increases AP1 factor level and AP1 factor binding to DNA elements in the hINV promoter. This molecule suppresses the 12-O-tetradeconylphorbol-13-acetate-dependent increase in AP1 factor expression and binding to the hINV promoter and the increase in hINV promoter activity. This molecule also inhibits the increase in promoter activity observed following overexpression of PKCdelta, constitutively active Ras, or MEKK1. The suppression of PKCdelta activity is associated with reduced phosphorylation of PKCdelta-Y311. Activation of hINV promoter activity by the green tea polyphenol, (-)-epigellocathecin-3-gallate, is also inhibited by apigenin, suggesting that the two chemopreventive agents can produce opposing actions in keratinocytes. (A7924). This molecule, a flavone abundantly found in fruits and vegetables, exhibits antiproliferative, anti-inflammatory, and antimetastatic activities through poorly defined mechanisms. This flavonoid provides selective activity to promote caspase-dependent-apoptosis of leukemia cells and uncover an essential role of PKCdelta during the induction of apoptosis by apigenin. (A7925). This molecule markedly induces the expression of death receptor 5 (DR5) and synergistically acts with exogenous soluble recombinant human tumor necrosis factor-related apoptosis-inducing ligand (TRAIL) to induce apoptosis in malignant tumor cells. On the other hand, apigenin-mediated induction of DR5 expression is not observed in normal human peripheral blood mononuclear cells. Moreover, apigenin does not sensitize normal human peripheral blood mononuclear cells to TRAIL-induced apoptosis. (A7926).",CHEMBL28,,
+[N][C][=C][C][=C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],Nc1ccc2c(NCCc3ccccc3)nc(-c3ccccc3)nc2c1,5.92,TZGHZEALSHYAJC-UHFFFAOYSA-N,,,,Nc1ccc2c(NCCc3ccccc3)nc(-c3ccccc3)nc2c1,
+[C][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH2+1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][P],Cc1ccc(S(=O)(=O)NC2C[NH2+]CC(C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1,5.92,TUYPQRDSHLXMFM-UHFFFAOYSA-O,,,,Cc1ccc(S(=O)(=O)NC2C[NH2+]CC(C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1,
+[C][O][C][=C][C][=C][Branch2][Ring2][=C][C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][N][=Ring2][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][S],COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)[nH]n2)c(C)c1,5.92,LATBWIWKSPOPNK-UHFFFAOYSA-N,,,CHEMBL2207431,,370268.0
+[C][C][C][NH1][C][=N][C][Branch1][#Branch2][S][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][Ring1][O][C][=C][Ring1][#C][C][=Ring2][Ring1][C][C][=O],CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O,5.92,LEMXQPJEGCAOFY-UHFFFAOYSA-N,,,CHEMBL2331853,,
+[O][=C][Branch1][C][O-1][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][S][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1],O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12,5.92,BCSVCWVQNOXFGL-UHFFFAOYSA-M,,,,O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12,
+[N][C][=N][C][=C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][C][C][=C][Branch1][=C][C][=C][C][=C][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][O][C][Ring2][Ring1][=N][=Ring1][=C],Nc1ncc(-c2cnn(C3CC[NH2+]CC3)c2)c2cc(-c3cccc4ccsc34)oc12,5.92,HYMAZAOGZLVDSM-UHFFFAOYSA-O,,,,Nc1ncc(-c2cnn(C3CC[NH2+]CC3)c2)c2cc(-c3cccc4ccsc34)oc12,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring1][Branch1][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,5.92,ZWJUGLBUMFWRAR-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][O][NH2+1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][O],CC(C)CC([NH2+]C(C(=O)NCc1ccccc1)c1c(C(=O)NO)[nH]c2cc(Cl)ccc12)C(=O)NO,5.92,VRQFWSWBTGHUMK-UHFFFAOYSA-O,,,,CC(C)CC([NH2+]C(C(=O)NCc1ccccc1)c1c(C(=O)NO)[nH]c2cc(Cl)ccc12)C(=O)NO,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][#Branch1],CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3cn4ccnc4c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2)cc1,5.92,LFFYDKBUCGOOED-UHFFFAOYSA-N,,,,CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3cn4ccnc4c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2)cc1,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][O][C][Ring1][#Branch1][=O][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C],CC(C)C1=CC2=C(C(O)C1=O)C1(C)CCCC(C)(C)C1C(=O)C2,5.92,RGXWEZGEWUINDO-UHFFFAOYSA-N,,,,CC(C)C1=CC2=C(C(O)C1=O)C1(C)CCCC(C)(C)C1C(=O)C2,
+[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Branch2][Branch1][C][C][C][Ring1][=C][=C][Branch1][C][O][C][Ring2][Ring1][Ring1][=O],CC(C)C1=CC2=CC(=O)C3C(C)(C)CCCC3(C)C2=C(O)C1=O,5.92,FNNZMRSRVYUVQT-UHFFFAOYSA-N,275527.0,This molecule is a natural product found in Cryptomeria japonica var. sinensis with data available.,,CC(C)C1=CC2=CC(=O)C3C(C)(C)CCCC3(C)C2=C(O)C1=O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-],5.92,YIEWZHMIKDTXOI-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1],O=C([O-])c1ccc(-c2cncc(-c3cccc(O)c3)n2)cc1,5.92,RUXBJTDGOHITBG-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2cncc(-c3cccc(O)c3)n2)cc1,
+[C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,5.92,VQAYFKKCNSOZKM-UHFFFAOYSA-N,1869.0,This molecule is a purine nucleoside.,,CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,
+[O][=C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][N][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1NC(c2ccc(O)cc2)c2c1n[nH]c2-c1ccccc1,5.92,RPZICXOAOIBXJT-UHFFFAOYSA-N,,,CHEMBL3609710,,
+[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][O][C][C][Branch1][C][NH3+1][C][Branch1][C][NH3+1][O][C][=C][Ring1][N][=C][Ring2][Ring1][=Branch1],Cc1ccc([N+](=O)[O-])c(Oc2ccc(CC([NH3+])C([NH3+])O)cc2)c1,5.92,MDLQVPZQYIVAFK-UHFFFAOYSA-P,,,,Cc1ccc([N+](=O)[O-])c(Oc2ccc(CC([NH3+])C([NH3+])O)cc2)c1,
+[C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][S][O][C][O][Ring1][=Branch1],COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3,5.93,UCLGCTLOEZZSLA-UHFFFAOYSA-M,,,,COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3,
+[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1],Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,5.93,NQDJXKOVJZTUJA-UHFFFAOYSA-N,4463.0,"This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection and the acquired immune deficiency syndrome (AIDS). This molecule is associated with a high rate of serum aminotransferase elevations during therapy and is a well established cause of acute, clinically apparent liver injury., This molecule is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes., A potent, non-nucleoside reverse transcriptase inhibitor (NNRTI) used in combination with nucleoside analogues for treatment of Human Immunodeficiency Virus Type 1 (HIV-1) infection and AIDS. Structurally, nevirapine belongs to the dipyridodiazepinone chemical class., This molecule is a Human Immunodeficiency Virus 1 Non-Nucleoside Analog Reverse Transcriptase Inhibitor. The mechanism of action of nevirapine is as a Non-Nucleoside Reverse Transcriptase Inhibitor, and Cytochrome P450 3A Inducer, and Cytochrome P450 2B6 Inducer., This molecule is a benzodiazepine non-nucleoside reverse transcriptase inhibitor. In combination with other antiretroviral drugs, nevirapine reduces HIV viral loads and increases CD4 counts, thereby retarding or preventing the damage to the immune system and reducing the risk of developing AIDS., This molecule is a prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of HIV infection in adults and children. This molecule comes in three different forms: immediate-release tablets, oral suspension (a liquid), and extended-release tablets. The immediate-release tablet and liquid forms of nevirapine are approved for use in adults and children. The extended-release tablets are approved for use in adults and in children 6 years of age and older who meet certain height and weight requirements. This molecule is always used in combination with other HIV medicines., This molecule is a natural product found in Stachybotrys chartarum with data available.",CHEMBL57,,
+[C][C][Branch2][Ring1][=C][S][C][Branch2][Ring1][Ring2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=O][N][C][=N][C][=C][C][=C][Branch1][=N][O][C][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][Ring1][P],CC(SC(COCc1ccccc1C(F)(F)F)C(N)=O)n1cnc2ccc(OC3CC[N+](C)CC3)cc21,5.93,VATLTENHUDZNAA-UHFFFAOYSA-N,,,,CC(SC(COCc1ccccc1C(F)(F)F)C(N)=O)n1cnc2ccc(OC3CC[N+](C)CC3)cc21,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-],5.93,FFNJXTAXFYBJJP-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-],
+[C][C][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN1c2cc(N)ccc2-c2ccc(N)cc2C1c1ccccc1,5.93,XYJODUBPWNZLML-UHFFFAOYSA-N,,,,CCN1c2cc(N)ccc2-c2ccc(N)cc2C1c1ccccc1,
+[C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][C][C][Ring1][Branch1],CCC1C(=O)N(C)c2cncnc2N1C1CCCC1,5.93,WQXIWGBBMQMEGH-UHFFFAOYSA-N,,,,CCC1C(=O)N(C)c2cncnc2N1C1CCCC1,
+[C][C][Branch1][C][O][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)cc2)cc1)C(F)(F)F,5.93,XOWBHNIRCZERRH-UHFFFAOYSA-N,,,CHEMBL3578071,,442172.0
+[C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1,5.94,FWIJKWMXNHRSRO-UHFFFAOYSA-N,446816.0,"This molecule is a member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes and a member of phenylureas.",CHEMBL87277,,
+[C][C][=Branch1][C][=O][N][C][C][NH1][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=C][C][Ring1][P],CC(=O)N1Cc2[nH]nc(NC(=O)c3ccccc3)c2C1,5.94,QFUFUFXGHREKDQ-UHFFFAOYSA-N,23586142.0,"cid is 23586142,compound_name is N-{5-acetyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide,cid_paras is 23586142,Molecular_Weight is 270.29,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 270.1116757,Monoisotopic_Mass is 270.1116757,Topological_Polar_Surface_Area is 78.1,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 395.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL204090,,124230.0
+[N][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N],N=NC(=O)c1ccc(-c2ccccc2Cl)o1,5.94,OEAUORMNSNGDDY-UHFFFAOYSA-N,,,,N=NC(=O)c1ccc(-c2ccccc2Cl)o1,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],O=C([O-])CC(O)CCc1ccc2c(c1)Cc1ccccc1-2,5.94,QNNGXIOOEUXOPM-UHFFFAOYSA-M,,,,O=C([O-])CC(O)CCc1ccc2c(c1)Cc1ccccc1-2,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],5.94,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][Ring1][=C][=C][Ring2][Ring2][Ring2],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(C(=O)c3ccccc3)CC[NH2+]2)c1,5.94,ZJLWDMHHAMNWRK-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(C(=O)c3ccccc3)CC[NH2+]2)c1,
+[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],O=S(=O)(NCc1ccccn1)c1ccc(Br)c2ccccc12,5.94,GJSDYQXOSHKOGX-UHFFFAOYSA-N,1125790.0,"This molecule is a sulfonamide obtained by formal condensation of the sulfo group of 4-bromonaphthalene-1-sulfonic acid with the exocyclic amino group of 2-pyridylmethylamine. Mimics the action of the abscisic acid, a phytohormone. It has a role as a hormone, a plant growth regulator and an abscisic acid receptor agonist. It is a sulfonamide, a member of pyridines, a member of naphthalenes and an organobromine compound.",CHEMBL1235543,,
+[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],O=S(=O)(NCc1ccccn1)c1ccc(Br)c2ccccc12,5.94,GJSDYQXOSHKOGX-UHFFFAOYSA-N,1125790.0,"This molecule is a sulfonamide obtained by formal condensation of the sulfo group of 4-bromonaphthalene-1-sulfonic acid with the exocyclic amino group of 2-pyridylmethylamine. Mimics the action of the abscisic acid, a phytohormone. It has a role as a hormone, a plant growth regulator and an abscisic acid receptor agonist. It is a sulfonamide, a member of pyridines, a member of naphthalenes and an organobromine compound.",CHEMBL1235543,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][=N][C][Ring1][S][=C][Ring2][Ring1][=Branch1],COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(O)c(C)c3)nc2c1,5.94,JKOMAPNLTUJAPI-UHFFFAOYSA-N,,,CHEMBL4073612,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][C][C][=C][Ring1][N][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1,5.94,NETXMUIMUZJUTB-UHFFFAOYSA-N,135564749.0,"This molecule has been investigated for the treatment of Diabetes, Atherosclerosis, and Coronary Artery Disease.",CHEMBL2393130,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CS)C(=O)NC(C)C(=O)NCC(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)O,5.94,LHDGPZRGXSKAAV-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CS)C(=O)NC(C)C(=O)NCC(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)[O-])C(C)O)C(C)O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],NS(=O)(=O)c1ccccc1Cl,5.95,JCCBZCMSYUSCFM-UHFFFAOYSA-N,,,CHEMBL367983,,
+[O][=C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=CCC(NC(=O)Oc1ccccc1)c1ccccc1,5.95,HHWCOMIRIZKFCW-UHFFFAOYSA-N,,,,O=CCC(NC(=O)Oc1ccccc1)c1ccccc1,
+[O][=C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=CCC(NC(=O)Oc1ccccc1)c1ccccc1,5.95,HHWCOMIRIZKFCW-UHFFFAOYSA-N,,,,O=CCC(NC(=O)Oc1ccccc1)c1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],5.96,RBEATVHTWHTHTJ-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][C][=N][C][=C][Branch2][Branch1][O][C][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][C][=C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][#C][NH1][Ring2][Ring2][Ring2],Nc1ncc(C2CCC(NC(=O)C3C=CCn4c(=O)n(CCS(=O)(=O)c5ccccc5)c(=O)n43)CC2)[nH]1,5.96,RRUPLXTVXFHADQ-UHFFFAOYSA-N,23585830.0,"cid is 23585830,compound_name is (5s)-N-[trans-4-(2-Amino-1h-Imidazol-5-Yl)cyclohexyl]-1,3-Dioxo-2-[2-(Phenylsulfonyl)ethyl]-2,3,5,8-Tetrahydro-1h-[1,2,4]triazolo[1,2-A]pyridazine-5-Carboxamide,cid_paras is 23585830,Molecular_Weight is 527.6,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 527.19508822,Monoisotopic_Mass is 527.19508822,Topological_Polar_Surface_Area is 170,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 1020.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1ncc(C2CCC(NC(=O)C3C=CCn4c(=O)n(CCS(=O)(=O)c5ccccc5)c(=O)n43)CC2)[nH]1,
+[C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][=N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1][N][C][Branch1][C][C][=O],CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)NC(C)=O,5.96,UESXELNYBIOROE-UHFFFAOYSA-L,,,,CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)NC(C)=O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring2][#Branch2][C][=C][C][Branch1][#C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1][O][=N][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4[N+](=O)[O-])c3O)nc2c1,5.96,PFMNUTNXLWAKMB-UHFFFAOYSA-M,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4[N+](=O)[O-])c3O)nc2c1,
+[C][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][B][Branch1][C][O][O],CCCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,5.96,RREHQFUPRPMSQI-UHFFFAOYSA-O,,,,CCCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,
+[C][C][=C][N][=C][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][P],Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12,5.96,AWDORCFLUJZUQS-UHFFFAOYSA-O,,,,Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12,
+[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,5.96,NVKAWKQGWWIWPM-UHFFFAOYSA-N,15.0,This molecule is a natural product found in Arabidopsis thaliana with data available.,,CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl,5.96,JCXZHFCBNFFHRC-UHFFFAOYSA-N,6102820.0,"cid is 6102820,compound_name is 2,5-Dichloro-N-(5-chloro-1,3-benzoxazol-2-YL)benzenesulfonamide,cid_paras is 6102820,Molecular_Weight is 377.6,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 375.924296,Monoisotopic_Mass is 375.924296,Topological_Polar_Surface_Area is 80.6,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 501,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL207095,,
+[O][C][C][N][C][=Branch1][Ring1][=N][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1NC(=NO)C(O)C(O)C1O,5.96,VBXHGXTYZGYTQG-UHFFFAOYSA-N,,,,OCC1NC(=NO)C(O)C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)[O-])C(C)C,5.96,SIXXMWVGMKKXJH-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][O][=C][N][C][=Branch1][C][=O][C][Branch2][#Branch2][S][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(=O)[O-],5.96,JQWBSKHGCCAAPR-UHFFFAOYSA-I,,,,CC(C)CC(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(=O)[O-],
+[O][=C][C][=C][Branch1][C][O][C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][C][O][C][=Branch1][C][=O][C][=Ring1][S][Ring2][Ring1][Branch1],O=C1C=C(O)Cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c21,5.96,IVGDXQSLQCRDBJ-UHFFFAOYSA-N,,,,O=C1C=C(O)Cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c21,
+[C][C][O][PH1][=Branch1][C][=O][O][C][C],CCO[PH](=O)OCC,5.96,MJUJXFBTEFXVKU-UHFFFAOYSA-N,,,,CCO[PH](=O)OCC,
+[C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)O,5.96,MXLHBVKKHDSFKD-UHFFFAOYSA-O,,,,CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][=C],O=C([O-])c1ccc(-c2ccccc2[N+](=O)[O-])o1,5.96,XUFDYUSOQQYQRL-UHFFFAOYSA-M,6931232.0,"cid is 6931232,compound_name is 5-(2-Nitrophenyl)furan-2-carboxylate,cid_paras is 6931232,Molecular_Weight is 232.17,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 232.02459729,Monoisotopic_Mass is 232.02459729,Topological_Polar_Surface_Area is 99.1,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is -1,Complexity is 308,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc(-c2ccccc2[N+](=O)[O-])o1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O],CC(C)(C)c1cc(C(=O)N2CCOCC2)ccc1O,5.96,KPZLYGXXDVGCGM-UHFFFAOYSA-N,,,CHEMBL1231552,,228840.0
+[N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1],NC(=O)CCC(=O)NC1c2ccccc2-c2c(-c3nc4cnccc4[nH]3)cccc21,5.96,ROTVJYWUPWSGIX-UHFFFAOYSA-N,,,CHEMBL1917726,,339210.0
+[O][=C][Branch2][Ring2][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=C(NC1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1cccc2ncccc12,5.96,KTQZHVSJTDDDRM-UHFFFAOYSA-N,11978556.0,"cid is 11978556,compound_name is N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carboxamide,cid_paras is 11978556,Molecular_Weight is 453.5,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 453.15896025,Monoisotopic_Mass is 453.15896025,Topological_Polar_Surface_Area is 83.6,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 776,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NC1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1cccc2ncccc12,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,5.96,WZKXBGJNNCGHIC-UHFFFAOYSA-N,67215.0,This molecule is a benzenoid aromatic compound.,CHEMBL1898627,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][O][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Branch1][C][C][O],CCC(C)C(NC(=O)CNC(=O)C([NH3+])CCC(N)=O)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)O)C(C)CC)C(C)O,5.96,BJJQNKANJJGWTQ-UHFFFAOYSA-T,,,,CCC(C)C(NC(=O)CNC(=O)C([NH3+])CCC(N)=O)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)O)C(C)CC)C(C)O,
+[O][=C][N][C][C][C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][=N][=C][C][=Ring2][Ring1][C][Ring2][Ring1][=Branch1],O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21,5.96,XJJYJNMNYDNXNO-UHFFFAOYSA-N,11992146.0,"cid is 11992146,compound_name is 2-[2-(2-fluorophenyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one,cid_paras is 11992146,Molecular_Weight is 307.3,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 307.11209024,Monoisotopic_Mass is 307.11209024,Topological_Polar_Surface_Area is 57.8,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 446,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL226471,,
+[C][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][B][Branch1][C][O][O],CCCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,5.96,RREHQFUPRPMSQI-UHFFFAOYSA-O,,,,CCCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)[O-])C(C)O,5.96,SMCLVMITJGPOIJ-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)[O-])C(C)O,
+[N][=C][C][C][S][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],N=CCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,5.96,MGSFNWOOYDSWHP-UHFFFAOYSA-N,,,,N=CCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],Cc1ccccc1C(O)=CC(=O)C(=O)[O-],5.96,XYMKKFKCSNLREA-UHFFFAOYSA-M,,,,Cc1ccccc1C(O)=CC(=O)C(=O)[O-],
+[O][=C][N][=C][C][C][=C][C][Branch1][=Branch2][O][C][C][C][NH2+1][C][Ring1][Branch1][=C][Branch1][C][Cl][C][=C][Ring1][=N][Ring1][P],O=C1N=CCc2cc(OC3CC[NH2+]C3)c(Cl)cc21,5.96,VQVMEBIMSBNCFF-UHFFFAOYSA-O,,,,O=C1N=CCc2cc(OC3CC[NH2+]C3)c(Cl)cc21,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][N+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1],O=C([O-])C(O)=CC(=O)C1(Cc2ccc(Cl)cc2)CCC[N+](Cc2ccccc2)C1,5.96,KAMXCHYEFVRJBI-UHFFFAOYSA-M,,,,O=C([O-])C(O)=CC(=O)C1(Cc2ccc(Cl)cc2)CCC[N+](Cc2ccccc2)C1,
+[C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O][C][=Branch1][C][=O][O-1],CC(NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)[O-],5.96,QJWFWOUODUTVCE-UHFFFAOYSA-M,,,,CC(NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)[O-],
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,5.96,OIRDTQYFTABQOQ-UHFFFAOYSA-N,191.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Strychnos staudtii, Fritillaria thunbergii, and other organisms with data available.",CHEMBL11909,,
+[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2],O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccc2n[nH]cc2c1,5.96,UWMWXBXKWPTZOO-UHFFFAOYSA-N,,,CHEMBL2031558,,
+[O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][N][=C][Branch1][N][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][N][C][C][C][C][C][Ring1][Branch1],O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccncc2)nc1NC1CCCC1,5.96,GAAYKHMHVHFOKV-UHFFFAOYSA-N,,,CHEMBL2312308,,374042.0
+[O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2],O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,5.96,IQPNAANSBPBGFQ-UHFFFAOYSA-N,5280445.0,"These molecules is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an anti-inflammatory agent and an immune system modulator as well as being active against several cancers. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a plant metabolite, a nephroprotective agent, an angiogenesis inhibitor, a c-Jun N-terminal kinase inhibitor, an anti-inflammatory agent, an apoptosis inducer, a radical scavenger and an immunomodulator. It is a 3'-hydroxyflavonoid and a tetrahydroxyflavone. It is a conjugate acid of a luteolin-7-olate.",CHEMBL151,,
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],O=c1cc(-c2ccc(F)cc2)oc2ccccc12,5.96,ZHXIMGYEMBZGOI-UHFFFAOYSA-N,,,CHEMBL53738,,28243.0
+[C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P],Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1,5.96,OPHKKQQCOYMLPW-UHFFFAOYSA-N,,,CHEMBL16861,,6100.0
+[C][=C][N][=C][C][=C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],c1cnc2cc(OCc3ccc4ccccc4n3)ccc2c1,5.96,XVPLFTQUQMWPKC-UHFFFAOYSA-N,,,CHEMBL4583461,,661937.0
+[O][=C][Branch1][C][O-1][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],O=C([O-])C1CCCCC1C(=O)N1CCc2ccccc2C1CN1Cc2ccccc2C1=O,5.96,CENUFSLZJTXDBJ-UHFFFAOYSA-M,,,,O=C([O-])C1CCCCC1C(=O)N1CCc2ccccc2C1CN1Cc2ccccc2C1=O,
+[C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=O],CC1CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C=CC1=O,5.96,IJFSATZWWIXITP-UHFFFAOYSA-N,,,,CC1CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C=CC1=O,
+[C][C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring1][=N][C][=Ring2][Ring1][=N],Cc1cc(C(C)Nc2ccccc2C(=O)[O-])c2nc(N3CCOCC3)cc(=O)n2c1,5.96,IRTDIKMSKMREGO-UHFFFAOYSA-M,,,,Cc1cc(C(C)Nc2ccccc2C(=O)[O-])c2nc(N3CCOCC3)cc(=O)n2c1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][Ring1][N],CC(=O)N1CC(O)CC1C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1,5.96,CCBNFSALFGXMHG-UHFFFAOYSA-N,,,,CC(=O)N1CC(O)CC1C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1,
+[O][C][C][N][C][=Branch1][Ring1][=N][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1NC(=NO)C(O)C(O)C1O,5.97,VBXHGXTYZGYTQG-UHFFFAOYSA-N,,,,OCC1NC(=NO)C(O)C(O)C1O,
+[N][#C][C][C][=C][C][Branch1][C][O][=C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][P][=Ring1][N],N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12,5.97,ZKJVCUXZMYKTLT-UHFFFAOYSA-N,,,CHEMBL184151,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][=Branch2][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-])C(C)O,5.97,SHWDGKJJZIBWSK-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)[O-],5.97,OEBHFXCJWQHDEI-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)[O-],
+[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][N],CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1,5.97,CVPXZTQJPHYLAQ-UHFFFAOYSA-O,,,,CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1,
+[O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=Ring1][#C][C][C][C][NH1+1][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2],O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)C1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,5.97,HDAJDNHIBCDLQF-UHFFFAOYSA-O,,,,O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)C1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,
+[O][=N][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],O=NC1[NH2+]C(CO)C(O)C(O)C1O,5.98,NGHLASGWLYGKTM-UHFFFAOYSA-O,,,,O=NC1[NH2+]C(CO)C(O)C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch2][N][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][#Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)C)C(C)CC)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)[O-])C(C)O,5.98,OOZKBCOWUBFPFR-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)C)C(C)CC)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)[O-])C(C)O,
+[C][NH1+1][C][C][N][Branch2][Ring2][=N][C][=C][C][=C][C][NH1][C][Branch2][Ring1][O][C][NH1][N][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=Ring1][S][Ring1][=N][=N][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1][C][C][Ring2][Ring1][#C],C[NH+]1CCN(c2cccc3[nH]c(-c4[nH]nc5cc(-c6ccc(N)cc6)ccc45)nc23)CC1,5.98,LPSCCOBGZSKECZ-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2cccc3[nH]c(-c4[nH]nc5cc(-c6ccc(N)cc6)ccc45)nc23)CC1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,5.98,YQLHMAWNXCVLDD-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,5.98,YQLHMAWNXCVLDD-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C,
+[N][C][=Branch1][C][=O][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])CO)C(=O)NC(C=O)Cc1ccccc1,5.99,RLRMYWKZUATODW-UHFFFAOYSA-O,,,,NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])CO)C(=O)NC(C=O)Cc1ccccc1,
+[O][=C][Branch2][Branch1][=Branch1][N][C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][=C][Ring2][Ring1][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O],O=C(NCc1cc(CNC(=O)c2cccc(O)c2O)cc(CNC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O,5.99,GCTFIRZGPIUOAK-UHFFFAOYSA-N,,,CHEMBL1232471,,
+[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][=C][C][=N][NH1][Ring1][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],C=CC(=O)Nc1ccc2c(Nc3ccn[nH]3)nc(-c3ccccc3)nc2c1,5.99,DBXZXNJCPSGVAC-UHFFFAOYSA-N,,,CHEMBL1232944,,228894.0
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C][Cl],O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1Cl,5.99,NONSBAHWXCNSII-UHFFFAOYSA-N,,,,O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1Cl,
+[C][C][NH2+1][C][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][S][Ring1][=N],CC1[NH2+]C2C(OC(CO)C(O)C2O)S1,5.99,XWPUWEBFKDEDIF-UHFFFAOYSA-O,,,,CC1[NH2+]C2C(OC(CO)C(O)C2O)S1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],NC(=[NH2+])c1cc2ccccc2s1,6.0,JZWDLUGQTRKBNA-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2ccccc2s1,
+[C][NH1+1][C][C][C][Branch2][Ring2][Ring2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][Ring2][Ring1][Ring2][=Ring1][=C][C][Branch1][C][O][C][Ring2][Ring1][O],C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,6.0,BIIVYFLTOXDAOV-UHFFFAOYSA-O,29410661.0,This molecule is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of an alvocidib.,,C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,
+[NH3+1][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],[NH3+]CC1CCC(C(=O)[O-])CC1,6.0,GYDJEQRTZSCIOI-UHFFFAOYSA-N,5526.0,This molecule is a monocarboxylic acid. It has a role as an antifibrinolytic drug and a hematologic agent. It is functionally related to a cyclohexanecarboxylic acid.,CHEMBL292500,,
+[C][N][C][=C][N][Branch2][Ring2][Ring1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][=C][Ring2][Ring1][O],CN1C=CN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C=C1,6.0,DTHNGLBXMLDUNS-UHFFFAOYSA-N,,,,CN1C=CN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C=C1,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,6.0,BNDYIYYKEIXHNK-UHFFFAOYSA-N,5687.0,"CID is 5687,compound_name is 4-[3-Hydroxyanilino]-6,7-dimethoxyquinazoline,cid_paras is 5687,Molecular_Weight is 297.31,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 297.11134135,Monoisotopic_Mass is 297.11134135,Topological_Polar_Surface_Area is 76.5,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 358.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL127907,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],6.0,NRQGDTOTVIQVFW-UHFFFAOYSA-S,,,,CCC(C)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[NH3+1][C][C][C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1],[NH3+]CCCCC(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-],6.0,MKGZZERNDHTDRL-UHFFFAOYSA-M,,,,[NH3+]CCCCC(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-],
+[C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=O],Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,6.0,RHMXXJGYXNZAPX-UHFFFAOYSA-N,3220.0,"This molecule appears as orange needles or powder. (NTP, 1992)",CHEMBL289277,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][Ring1][C][N][C][C][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][O],NC(=[NH2+])c1ccc(O)c(CN2CCC(NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1,6.0,PQJGWYQPOHCEDO-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(O)c(CN2CCC(NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1],CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cccnc1,6.0,OQAHHWOPVDDWHD-UHFFFAOYSA-N,,,CHEMBL149192,,89599.0
+[O][=C][NH1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][NH1][C][Ring1][S][=O],O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O,6.0,RWVIMCIPOAXUDG-UHFFFAOYSA-N,3899541.0,This molecule is a quinoxaline derivative.,CHEMBL155265,,
+[N][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][Ring1][#Branch2],Nc1cccc2cc3ccccc3cc12,6.0,YUENFNPLGJCNRB-UHFFFAOYSA-N,11885.0,This molecule is an anthracenamine.,CHEMBL82321,,
+[C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,6.0,XWWRLKIBRPJQJX-UHFFFAOYSA-N,,,CHEMBL122264,,
+[N][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][Ring1][#Branch2],Nc1cccc2cc3ccccc3cc12,6.0,YUENFNPLGJCNRB-UHFFFAOYSA-N,11885.0,This molecule is an anthracenamine.,CHEMBL82321,,
+[C][C][O][C][Branch2][Ring2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1],CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)[O-],6.0,CXGTZJYQWSUFET-UHFFFAOYSA-M,,,,CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(C)NC(=O)C([NH3+])CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-],6.0,NSZJXSMPGXGNJX-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(C)NC(=O)C([NH3+])CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-],
+[O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=Cc1ccc(O)cc1,6.0,RGHHSNMVTDWUBI-UHFFFAOYSA-N,126.0,"This molecule is a hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has a role as a plant metabolite, a mouse metabolite and an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor.",CHEMBL14193,,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][NH3+1][C][S][S][C][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Ring2][O][=C][=O],CCC(C)C1NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C[NH3+])CSSCC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC1=O,6.0,UGDPUCOBPVTDAT-UHFFFAOYSA-K,,,,CCC(C)C1NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C[NH3+])CSSCC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC1=O,
+[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C],O=C1Nc2ccccc2C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1,6.0,BOMPRXSVSIPRDT-UHFFFAOYSA-N,,,,O=C1Nc2ccccc2C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])C(O)C(O)C(=O)[O-],6.0,FEWJPZIEWOKRBE-UHFFFAOYSA-L,3806114.0,"This molecule is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.",,O=C([O-])C(O)C(O)C(=O)[O-],
+[NH3+1][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1],[NH3+]C(CS)C(=O)[O-],6.0,XUJNEKJLAYXESH-UHFFFAOYSA-N,594.0,"This molecule is a sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has a role as a fundamental metabolite. It is an alpha-amino acid, a polar amino acid and a sulfur-containing amino acid. It contains a sulfanylmethyl group. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion.",CHEMBL54943,,28138.0
+[O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][NH1][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1],O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCC1,6.0,UDBHGUOSOKOIAX-UHFFFAOYSA-N,,,CHEMBL360376,,
+[O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][Ring2][Ring1][=N][=C][Ring1][=N][Ring1][=Branch1],O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc([N+](=O)[O-])c3cccc1c23,6.0,FLWABCQDXUKNQY-UHFFFAOYSA-N,,,CHEMBL303950,,
+[C][N][C][=C][Branch2][Ring2][Ring1][C][=C][Branch2][Ring1][Ring2][C][=C][N][Branch1][Branch1][C][C][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N],Cn1cc(C2=C(c3cn(CCC[NH3+])c4ccccc34)C(=O)NC2=O)c2ccccc21,6.0,UQHKJRCFSLMWIA-UHFFFAOYSA-O,,,,Cn1cc(C2=C(c3cn(CCC[NH3+])c4ccccc34)C(=O)NC2=O)c2ccccc21,
+[C][C][C][C][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1],CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21,6.0,TUOSCZDRWRYPRS-UHFFFAOYSA-N,,,CHEMBL113690,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1],O=C([O-])c1ccc(NS(=O)(=O)c2ccsc2C(=O)[O-])c(O)c1,6.0,RDPXXOOKKRIKFN-UHFFFAOYSA-L,,,,O=C([O-])c1ccc(NS(=O)(=O)c2ccsc2C(=O)[O-])c(O)c1,
+[C][C][C][C][N][C][=C][C][Branch1][C][C][=N][C][NH1][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=N][N+1][Ring2][Ring1][Ring1][=Ring1][=C],CCCCNc1cc(C)nc2[nH]c(Nc3cc(Cl)ccc3C)n[n+]12,6.0,PGCXDOVGAQXAAS-UHFFFAOYSA-O,,,,CCCCNc1cc(C)nc2[nH]c(Nc3cc(Cl)ccc3C)n[n+]12,
+[N][#C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][S][Cl][S][C][=C][Ring2][Ring1][=Branch2][C][C][C][C][Ring1][=Branch1],N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCCC2,6.0,JMCVGASJAJMFPN-UHFFFAOYSA-N,,,CHEMBL327236,,
+[O][C][C][C][NH2+1][C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][C][O],OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O,6.0,BEXVSXHKIARRKH-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O,
+[O][C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,6.0,FYGDTMLNYKFZSV-UHFFFAOYSA-N,871.0,This molecule is an oligosaccharide.,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[NH2+1][=C][N][C][C][S][C][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O-1][C][Ring1][N][N][Ring1][#C],[NH2+]=C1NC2CSC(CCCCC(=O)[O-])C2N1,6.0,WWVANQJRLPIHNS-UHFFFAOYSA-N,,,,[NH2+]=C1NC2CSC(CCCCC(=O)[O-])C2N1,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][=N][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][=C][C][C][C][C][Branch1][C][C][Branch2][#Branch1][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][#Branch1][S][=O][C][Branch1][C][C][O],CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCC=CCCCC(C)(C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC1=O)C(C)O,6.0,JJGGWJCFIGIDND-UHFFFAOYSA-P,,,,CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCC=CCCCC(C)(C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC1=O)C(C)O,
+[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,6.0,TZBJGXHYKVUXJN-UHFFFAOYSA-N,5280961.0,"This molecule is a 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen, a plant metabolite, a geroprotector and a human urinary metabolite. It is a conjugate acid of a genistein(1-)., An isoflavonoid derived from soy products. It inhibits protein-tyrosine kinase and topoisomerase-II (DNA topoisomerases, type II) activity and is used as an antineoplastic and antitumor agent. Experimentally, it has been shown to induce G2 phase arrest in human and murine cell lines.  Additionally, genistein has antihelmintic activity. It has been determined to be the active ingredient in Felmingia vestita, which is a plant traditionally used against worms. It has shown to be effective in the treatment of common liver fluke, pork trematode and poultry cestode.  Further, genistein is a phytoestrogen which has selective estrogen receptor modulator properties. It has been investigated in clinical trials as an alternative to classical hormone therapy to help prevent cardiovascular disease in postmenopausal women.    Natural sources of genistein include tofu, fava beans, soybeans, kudzu, and lupin., This molecule is a soy-derived isoflavone and phytoestrogen with antineoplastic activity. This molecule binds to and inhibits protein-tyrosine kinase, thereby disrupting signal transduction and inducing cell differentiation.  This agent also inhibits topoisomerase-II, leading to DNA fragmentation and apoptosis, and induces G2/M cell cycle arrest.  This molecule exhibits antioxidant, antiangiogenic, and immunosuppressive activities. (NCI04), This molecule is a natural product found in Pterocarpus indicus, Ficus septica, and other organisms with data available., This molecule is one of several known isoflavones. Isoflavones compounds, such as genistein and daidzein, are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. This molecule is a natural bioactive compound derived from legumes and has drawn because of its potentially beneficial effects on some human degenerative diseases. It has a weak estrogenic effect and is a well-known non-specific tyrosine kinase inhibitor at pharmacological doses. Epidemiological studies show that genistein intake is inversely associated with the risk of cardiovascular diseases. Data suggests a protective role of genistein in cardiovascular events. However, the mechanisms of the genistein action on vascular protective effects are unclear. Past extensive studies exploring its hypolipidemic effect resulted in contradictory data. This molecule also is a relatively poor antioxidant. However, genistein protects against pro-inflammatory factor-induced vascular endothelial barrier dysfunction and inhibits leukocyte-endothelium interaction, thereby modulating vascular inflammation, a major event in the pathogenesis of atherosclerosis. This molecule exerts a non-genomic action by targeting on important signaling molecules in vascular endothelial cells (ECs). This molecule rapidly activates endothelial nitric oxide synthase and production of nitric oxide in ECs. This genistein effect is novel since it is independent of its known effects, but mediated by the cyclic adenosine monophosphate/protein kinase A (cAMP/PKA) cascade. This molecule directly stimulates the plasma membrane-associated adenylate cyclases, leading to activation of the cAMP signaling pathway. In addition, genistein activates peroxisome proliferator-activated receptors, ligand-activated nuclear receptors important to normal vascular function. Furthermore, genistein reduces reactive oxygen species (ROS) by attenuating the expression of ROS-producing enzymes. These findings reveal the roles for genistein in the regulation of vascular function and provide a basis for further investigating its therapeutic potential for inflammatory-related vascular disease.  (A3190).",CHEMBL44,,
+[C][C][O][C][=Branch1][C][=O][C][C][O][C][Branch2][Ring1][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C],CCOC(=O)C1C2OC(C(c3ccc(O)cc3)=C2c2ccc(O)cc2)C1C(=O)OCC,6.0,NHKDFDHHMHBFLG-UHFFFAOYSA-N,,,CHEMBL388318,,
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][P],Fc1ccccc1-c1cc(NCc2ccncc2)n2nccc2n1,6.0,ZAIYYXVHGBMLEC-UHFFFAOYSA-N,21066096.0,"CID is 21066096,compound_name is 5-(2-Fluorophenyl)-N-(Pyridin-4-Ylmethyl)pyrazolo[1,5-A]pyrimidin-7-Amine,cid_paras is 21066096,Molecular_Weight is 319.3,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 319.12332363,Monoisotopic_Mass is 319.12332363,Topological_Polar_Surface_Area is 55.1,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 403.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Fc1ccccc1-c1cc(NCc2ccncc2)n2nccc2n1,
+[N][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][Branch2],Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1,6.0,XDDOZTWMJWWMBF-UHFFFAOYSA-O,,,,Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1,
+[NH3+1][C][C][N][=C][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],[NH3+]CCN=C1NC(CO)C(O)C(O)C1O,6.0,ZLIQDFHJGBHZAQ-UHFFFAOYSA-O,,,,[NH3+]CCN=C1NC(CO)C(O)C(O)C1O,
+[C][=C][C][=C][Branch2][Ring2][Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C],c1ccc(C[NH+]2C3CCC2CC(OC2c4ccccc4CCc4ccccc42)C3)cc1,6.0,DZOFIEFQFCWGIY-UHFFFAOYSA-O,,,,c1ccc(C[NH+]2C3CCC2CC(OC2c4ccccc4CCc4ccccc42)C3)cc1,
+[NH3+1][C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],[NH3+]CCCCC(=O)c1cccnc1,6.0,GSEJHUSUJYZWBW-UHFFFAOYSA-O,123821161.0,"cid is 123821161,compound_name is 5-Amino-1-pyridin-1-ium-3-ylpentan-1-one,cid_paras is 123821161,Molecular_Weight is 179.24,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 179.118438106,Monoisotopic_Mass is 179.118438106,Topological_Polar_Surface_Area is 57.2,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 1,Complexity is 159,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]CCCCC(=O)c1cccnc1,
+[O][=C][C][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][C][Ring1][#Branch1],O=CC1C(NS(=O)(=O)[O-])CCN1C(=O)NC1CCC[NH2+]CC1,6.0,WBPWYCRBHCNKLH-UHFFFAOYSA-N,,,,O=CC1C(NS(=O)(=O)[O-])CCN1C(=O)NC1CCC[NH2+]CC1,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][=C][Branch2][Ring2][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][O][C][C][Branch1][C][C][C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][N][C][Ring2][Branch1][S][=O],CC(C)CC1NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])N=C(C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)OCC(C)CC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O)NC1=O,6.0,MUYDTKNUKXFMKB-UHFFFAOYSA-O,,,,CC(C)CC1NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])N=C(C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)OCC(C)CC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O)NC1=O,
+[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][O][C][Branch1][Ring1][C][NH3+1][C][Ring1][Branch2],CCOC(=O)c1cnc2[nH]ncc2c1N1CCOC(C[NH3+])C1,6.0,RCMLOOJGYJFCJA-UHFFFAOYSA-O,,,,CCOC(=O)c1cnc2[nH]ncc2c1N1CCOC(C[NH3+])C1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)[O-],6.0,JEAPTRSFRMZKGV-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)[O-],
+[C][=C][C][C][Branch1][C][C][=C][N][C][=Ring1][=Branch1][CH1][C][=C][Branch1][C][C][C][Branch1][Ring1][C][=C][=C][N][Ring1][Branch2][FeH2+7][Ring1][N][N][C][=Branch2][Ring2][=Branch2][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][CH1][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Branch1][#Branch1][N][Ring1][O][Ring2][Ring1][Ring2][CH1][Ring2][Ring1][#Branch1][CH1][Ring2][Ring2][C],C=Cc1c(C)c2n3c1[CH]c1c(C)c(C=C)c4n1[FeH2+7]31n3c(c(C)c(C)c3[CH]c3c(CCC(=O)[O-])c(C)c(n31)[CH]4)[CH]2,6.0,KOBCOHGWUNXINR-UHFFFAOYSA-M,,,,C=Cc1c(C)c2n3c1[CH]c1c(C)c(C=C)c4n1[FeH2+7]31n3c(c(C)c(C)c3[CH]c3c(CCC(=O)[O-])c(C)c(n31)[CH]4)[CH]2,
+[C][C][Branch1][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][Ring1][=N][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)c1ccco1)C(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)[O-],6.0,DNEGAJMITFSILM-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)c1ccco1)C(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)[O-],
+[S][=C][N][C][=C][C][=C][O][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],S=CNc1ccc2oc(C3=NCCN3)cc2c1,6.0,VWDGPFHBMPNXST-UHFFFAOYSA-N,,,,S=CNc1ccc2oc(C3=NCCN3)cc2c1,
+[S][=C][N][C][=C][C][=C][O][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],S=CNc1ccc2oc(C3=NCCN3)cc2c1,6.0,VWDGPFHBMPNXST-UHFFFAOYSA-N,,,,S=CNc1ccc2oc(C3=NCCN3)cc2c1,
+[O][=C][Branch1][=C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],O=C(CC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1,6.0,CDSAMNVLRSHLPN-UHFFFAOYSA-N,,,CHEMBL483287,,
+[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1],Oc1ccc(Cl)cc1Oc1ccc(Cl)c2cccnc12,6.0,PXDPCRTVJVDTRN-UHFFFAOYSA-N,,,CHEMBL222361,,
+[C][S][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CSCCC(NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,6.0,ZRESBGMZBYBWGD-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,
+[C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][C][NH2+1][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN1C(=O)C(O)C(O)C1C[NH2+]C(CO)c1ccccc1,6.0,DNDCXXSXVWBCJF-UHFFFAOYSA-O,,,,CN1C(=O)C(O)C(O)C1C[NH2+]C(CO)c1ccccc1,
+[O][=C][C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Ring1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],O=C1CSC(c2cccc(Br)c2)N1c1cc(Cl)ccc1O,6.0,KEGQNJITMFBVAC-UHFFFAOYSA-N,,,CHEMBL3261537,,
+[C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C][O][C][Ring1][=Branch1][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],COC(=O)C1(O)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,6.0,KOZFSFOOLUUIGY-UHFFFAOYSA-N,3813.0,This molecule is a natural product found in Streptomyces longisporoflavus with data available.,CHEMBL1591330,,309695.0
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,6.0,MQPXOVRKKPPKFZ-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[O][C][C][NH1+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][C][O],OCC[NH+]1CC(O)C(O)C(O)C1CO,6.0,IBAQFPQHRJAVAV-UHFFFAOYSA-O,,,,OCC[NH+]1CC(O)C(O)C(O)C1CO,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][N+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O)C(C)O,6.0,KXAUXVKDGLEGIP-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O)C(C)O,
+[C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][C][=C][Ring1][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1,6.0,JYHIGYLGYNCMGI-UHFFFAOYSA-M,,,,Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1,
+[N][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],NC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12,6.0,OBZJZDHRXBKKTJ-UHFFFAOYSA-N,5153.0,"CID is 5153,compound_name is Antibiotic B 14437 (base),cid_paras is 5153,Molecular_Weight is 309.28,XLogP3 is -2.5,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 3,Exact_Mass is 309.1073186,Monoisotopic_Mass is 309.1073186,Topological_Polar_Surface_Area is 170,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 440.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL328834,,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)[O-],6.0,OWWNHFAMTDIXAZ-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,6.0,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[O][=C][Branch2][Ring1][=Branch2][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][=N][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],O=C(OC1CCS(=O)(=O)c2ccc(Br)cc21)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,6.0,AENVIUXFIDGFED-UHFFFAOYSA-O,,,,O=C(OC1CCS(=O)(=O)c2ccc(Br)cc21)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,
+[C][N+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring1][#C],C[N+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,6.0,NSZKBUMOBUJDBH-UHFFFAOYSA-N,,,,C[N+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCC(=O)[O-],6.0,POULHZVOKOAJMA-UHFFFAOYSA-M,4149208.0,"This molecule is a medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a fatty acid anion 12:0, an omega-methyl fatty acid anion and an omega-methyl-medium-chain fatty acid anion. It is a conjugate base of a dodecanoic acid.",,CCCCCCCCCCCC(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-])C(C)O,6.0,DEWWPKSQOWIFSP-UHFFFAOYSA-N,,,,CC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-])C(C)O,
+[C][=N][C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][C][C][C][C][NH2+1][Ring1][=Branch1][C][C][Ring1][O][=C][NH1][C][=N][C][Ring1][Branch1][=N][Ring2][Ring1][Ring2],c1nc(N2CCC3(CCCC[NH2+]3)CC2)c2[nH]cnc2n1,6.0,SLPPJSSITOXUMX-UHFFFAOYSA-O,,,,c1nc(N2CCC3(CCCC[NH2+]3)CC2)c2[nH]cnc2n1,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C][=C][N][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],CC(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1,6.0,QBYYCHRRPPTEBG-UHFFFAOYSA-N,,,CHEMBL2164411,,364521.0
+[C][C][C][Branch1][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])CC(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])CC(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)CC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(N)=O,6.0,HDCGUYPNWIZENX-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])CC(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])CC(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)CC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(N)=O,
+[NH3+1][C][C][C][O][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]CCCOc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccccc1,6.0,KLMWPYHIMXLJIE-UHFFFAOYSA-O,,,,[NH3+]CCCOc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O,6.0,BSGXCTAPWZZSCP-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O,
+[C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][Ring1][Branch2],CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(c(=O)[nH]1)CCC2,6.0,GVJMOYXLONOQAI-UHFFFAOYSA-O,,,,CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(c(=O)[nH]1)CCC2,
+[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2][Cl],CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl,6.0,PTYGSLKLIDGJBA-UHFFFAOYSA-O,,,,CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][C][C][=C][C][Branch1][C][C][C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][C][O][C][Ring2][Ring2][Ring2],COc1cc2cc(c1)NC(=O)C(C)=CCCC(OC(N)=O)C(OC(N)=O)C(C)=CC(C)C(OC)C(OC)COC2,6.0,JUJODNDJFVYZOZ-UHFFFAOYSA-N,102444122.0,"cid is 102444122,compound_name is [(4Z,10E)-9-carbamoyloxy-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-8-yl] carbamate,cid_paras is 102444122,Molecular_Weight is 563.6,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 7,Exact_Mass is 563.28427989,Monoisotopic_Mass is 563.28427989,Topological_Polar_Surface_Area is 171,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 910.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 2,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc2cc(c1)NC(=O)C(C)=CCCC(OC(N)=O)C(OC(N)=O)C(C)=CC(C)C(OC)C(OC)COC2,
+[C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],CN1C(=O)C(Cc2ccccc2)OC(c2ccc(Br)cc2)C1c1ccc(Br)cc1,6.0,YYVYIVSNIAMIER-UHFFFAOYSA-N,,,,CN1C(=O)C(Cc2ccccc2)OC(c2ccc(Br)cc2)C1c1ccc(Br)cc1,
+[C][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][Branch2],Cc1cc(Br)c2c(c1)C(=O)C(=O)N2,6.0,NPDJRIGMWAQKTQ-UHFFFAOYSA-N,,,CHEMBL3128208,,404382.0
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][N][C][Ring2][#Branch2][N][=O],CC(C)C1NC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)O)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CSCC(C(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCCNC(=O)C(F)(F)F)NC1=O,6.0,NDUUNQKKPFVRKN-UHFFFAOYSA-P,,,,CC(C)C1NC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)O)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CSCC(C(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCCNC(=O)C(F)(F)F)NC1=O,
+[O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CCc1nc2ccccc2c(=O)[nH]1)NC(CO)Cc1ccccc1,6.0,PKPIHOLUWUTPLW-UHFFFAOYSA-N,,,,O=C(CCc1nc2ccccc2c(=O)[nH]1)NC(CO)Cc1ccccc1,
+[C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][O][N],Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1N,6.0,GPSJZPDIAFJFBC-UHFFFAOYSA-L,152770480.0,"cid is 152770480,compound_name is 4-[(3-Amino-4-methylbenzoyl)amino]naphthalene-1,5-disulfonate,cid_paras is 152770480,Molecular_Weight is 434.4,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 2,Exact_Mass is 434.02424314,Monoisotopic_Mass is 434.02424314,Topological_Polar_Surface_Area is 186,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is -2,Complexity is 792.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1N,
+[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][Ring1],O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12,6.0,JAMULYFATHSZJM-UHFFFAOYSA-N,11327430.0,This molecule is a member of dibenzothiophenes.,CHEMBL188678,,113052.0
+[O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N],O=C(Nc1ccc(-c2nnn[nH]2)cc1Cc1ccccc1)c1cccc(CC2CCCCC2)n1,6.0,DXIJKKFLXBIMCT-UHFFFAOYSA-N,,,,O=C(Nc1ccc(-c2nnn[nH]2)cc1Cc1ccccc1)c1cccc(CC2CCCCC2)n1,
+[C][=C][N][=C][C][Branch2][Ring2][=Branch2][C][N][C][=C][C][=C][N][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][#C],c1cncc(CNc2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3n2)c1,6.0,DCLOYUQZPOKYDM-UHFFFAOYSA-N,,,CHEMBL3298264,,422529.0
+[NH2+1][=C][N][C][Branch1][Branch1][C][O][Ring1][Branch1][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C][C][O][C][C][C][Ring1][=Branch1][Ring2][Ring1][#Branch1],[NH2+]=C1NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1COCCC12,6.0,BGRWOLNAPSRJIS-UHFFFAOYSA-O,,,,[NH2+]=C1NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1COCCC12,
+[C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C],Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C,6.0,XGOYIMQSIKSOBS-UHFFFAOYSA-M,,,,Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C,
+[C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][=Branch1][Ring1][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring2][=C][O][C][O][C][Branch1][C][C][C][Branch2][Ring1][#Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Ring1][N][Ring1][Branch1][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][Ring1][C][O][O][C][Ring2][Ring2][=N][Ring1][Branch1],CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1[NH2+]C1C(O)C(O)C(OC2OC(CO)C(OC3OC(C)C([NH2+]C4C(O)C(O)C(O)C5(CO)OC45)C(O)C3O)C(O)C2O)C2(CO)OC12,6.0,XKTGKSFVTIQKEZ-UHFFFAOYSA-P,,,,CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1[NH2+]C1C(O)C(O)C(OC2OC(CO)C(OC3OC(C)C([NH2+]C4C(O)C(O)C(O)C5(CO)OC45)C(O)C3O)C(O)C2O)C2(CO)OC12,
+[C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][P][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][P][Branch1][Ring1][C][O][C][Ring2][Ring1][Branch2][=C][C][C][Ring2][Ring1][=N][C][Ring2][Ring1][P][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)OC1CCC2(C)C3CC(O)C4(C)C(C(C=O)CC(=O)C=C(C)C)C(O)CC4(CO)C3=CCC2C1(C)C(=O)OC1OC(CO)C(O)C(O)C1O,6.01,ICEIDITWEARXBX-UHFFFAOYSA-N,,,,CC(=O)OC1CCC2(C)C3CC(O)C4(C)C(C(C=O)CC(=O)C=C(C)C)C(O)CC4(CO)C3=CCC2C1(C)C(=O)OC1OC(CO)C(O)C(O)C1O,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(C[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],6.01,JNNDESMXDCTFDS-UHFFFAOYSA-Q,,,,[NH3+]CCCCC([NH3+])C(=O)NC(C[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][S],NC(=[NH2+])c1cccc(C(=O)NC(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1,6.01,SEXVRUMCMJFNTJ-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cccc(C(=O)NC(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(=O)c1ccc(O)cc1,6.01,TXFPEBPIARQUIG-UHFFFAOYSA-N,7469.0,"This molecule is a monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has a role as a plant metabolite, a fungal metabolite and a mouse metabolite.",CHEMBL201083,,
+[C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CCn1c(=O)c2c(C)n[nH]c2c2ccccc21,6.01,ASEHARDUZDZEKS-UHFFFAOYSA-N,,,,CCn1c(=O)c2c(C)n[nH]c2c2ccccc21,
+[O][C][C][C][NH2+1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1C[NH2+]C(O)C(O)C1O,6.01,BHOYFRIRWXBNHP-UHFFFAOYSA-O,,,,OCC1C[NH2+]C(O)C(O)C1O,
+[O][=C][Branch1][Ring1][N][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][O][C][Ring1][#C][S][Ring2][Ring1][=Branch1],O=C(NO)c1ccc(C(=O)N2CCn3c(-c4ccccc4)cnc3C2)s1,6.01,SMSIXMLQOONOQQ-UHFFFAOYSA-N,,,,O=C(NO)c1ccc(C(=O)N2CCn3c(-c4ccccc4)cnc3C2)s1,
+[O][=C][C][Branch1][C][O][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][N][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F],O=C1C(O)C(O)CC(O)(C(=O)[O-])C1Cc1c(F)c(F)c(F)c(F)c1F,6.01,ZNZHQTVBMHBUCF-UHFFFAOYSA-M,,,,O=C1C(O)C(O)CC(O)(C(=O)[O-])C1Cc1c(F)c(F)c(F)c(F)c1F,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][N][N][C][=Branch1][C][=O][C][Branch2][Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][#Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)CC)C(=O)[O-],6.01,HMSOGHROOVVPEF-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)CC)C(=O)[O-],
+[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][NH1][Ring1][Branch1],CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,6.02,QAHXABIFJPGWDD-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,
+[C][O][C][=C][C][=C][Branch1][N][C][Branch1][C][C][NH2+1][O][C][Branch1][C][N][=O][C][=C][Ring1][=N][O][C][C][C][C][C][Ring1][Branch1],COc1ccc(C(C)[NH2+]OC(N)=O)cc1OC1CCCC1,6.02,MLFSNLXIIPJRFB-UHFFFAOYSA-O,,,,COc1ccc(C(C)[NH2+]OC(N)=O)cc1OC1CCCC1,
+[O][=C][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O],O=C(CCCCCCC(=O)Nc1ccccc1)NO,6.02,WAEXFXRVDQXREF-UHFFFAOYSA-N,5311.0,"This molecule is an oral histone deacetylase inhibitor and antineoplastic agent that is approved for use in refractory or relapsed cutaneous T cell lymphoma. This molecule is associated with modest rate of minor serum enzyme elevations during therapy, but has not been linked to cases of clinically apparent liver injury.",CHEMBL98,,
+[C][C][C][C][C][C][C][C][N][=C][S][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][N][Ring1][=N][Ring1][#Branch2],CCCCCCCCN=C1SCC2C(O)C(O)C(O)C(O)N12,6.02,HXWFEIXEWVGTGU-UHFFFAOYSA-N,,,,CCCCCCCCN=C1SCC2C(O)C(O)C(O)C(O)N12,
+[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],CC(C)(C)C([NH3+])C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,6.02,ZUUYOZYPJCVYHV-UHFFFAOYSA-O,,,,CC(C)(C)C([NH3+])C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccc(F)cc1)C(=O)[O-],6.02,XWHHYOYVRVGJJY-UHFFFAOYSA-N,4654.0,"This molecule appears as white powder or white shiny flakes. (NTP, 1992)",CHEMBL3185250,,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][C][=Ring1][=N][NH1][Ring2][Ring1][C],[NH2+]=c1[nH]c(=O)c2c(CCc3ccccc3)c[nH]c2[nH]1,6.02,GPZHVIFHNQJWLA-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=O)c2c(CCc3ccccc3)c[nH]c2[nH]1,
+[O][=S][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][C][O][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][C][Ring2][Ring1][N],O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2cccc(C3CC3)c2)C1,6.02,NDEIDRFQAYLHLT-UHFFFAOYSA-O,,,,O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2cccc(C3CC3)c2)C1,
+[C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][Branch1][C][C][Branch1][C][C][C],COC(C(=O)NCC1CCCN(C(=O)C2CC2)C1)C(O)C(O)C(O)C=CC(C)(C)C,6.02,JFNUXOSYQRHRBI-UHFFFAOYSA-N,,,,COC(C(=O)NCC1CCCN(C(=O)C2CC2)C1)C(O)C(O)C(O)C=CC(C)(C)C,
+[C][C][C][C][C][Ring1][Ring1][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][O][Ring2][Ring2][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1],CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,6.02,KUQWGLQLLVFLSM-UHFFFAOYSA-N,24765256.0,"This molecule has been used in trials studying the treatment and diagnostic of Hepatitis C, Chronic Hepatitis C, Hepatitis C, Chronic, Chronic Hepatitis C Infection, and Chronic Genotype 1 Hepatitis C Virus Infection.",,CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,
+[C][O][C][Branch1][=Branch2][C][Branch1][C][O][C][O][C][=O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][Ring1][=N][N][C][Branch1][C][C][=O],COC(C(O)COC=O)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,6.02,FEGFRAVBINZRGP-UHFFFAOYSA-N,,,,COC(C(O)COC=O)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,
+[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Branch1][=Branch2][O][C][=C][C][=C][C][Branch2][Ring2][N][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][=C][Ring2][Ring1][=C][=N][C][=N][Ring2][Ring2][Branch1],CC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(C[NH+]4CC[NH+](C)CC4)c(C(F)(F)F)c3)c2)ncn1,6.02,KZFZYBULHQCMBX-UHFFFAOYSA-P,,,,CC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(C[NH+]4CC[NH+](C)CC4)c(C(F)(F)F)c3)c2)ncn1,
+[O][C][C][C][NH2+1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1C[NH2+]C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,6.02,JICUZARJWDXXJB-UHFFFAOYSA-O,,,,OCC1C[NH2+]C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][O][C][C][C][C][Branch1][Ring1][O][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][NH1+1][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][C][Ring2][Ring1][N],COC1CCC(OC)C(NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1,6.02,AOKPSAUXHJHABU-UHFFFAOYSA-P,,,,COC1CCC(OC)C(NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1,
+[N][#C][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N],N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cc1,6.02,QBITUTDDFZQXDO-UHFFFAOYSA-O,,,,N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cc1,
+[C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring1][#C],C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,6.02,UYJZZVDLGDDTCL-UHFFFAOYSA-O,51371510.0,This molecule is a tertiary ammonium ion obtained by protonation of the tertiary amino group of PJ34. It is the major species at pH 7.3. It is a conjugate acid of a PJ34.,,C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][P][NH2+1][C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],CCC(C)C(NC(=O)C([NH2+]CC(O)C([NH3+])CC(C)C)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC,6.02,JAELWYBMQVXTOC-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C([NH2+]CC(O)C([NH3+])CC(C)C)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC,
+[C][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C],CCCCC(NC(=O)C(Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)C(F)(F)C(=O)NC,6.03,ZUBYZUAWOJPWQU-UHFFFAOYSA-N,,,,CCCCC(NC(=O)C(Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)C(F)(F)C(=O)NC,
+[O][C][C][C][C][C][C][C][C][C][C][C][C][Br],OCCCCCCCCCCCCBr,6.03,ASIDMJNTHJYVQJ-UHFFFAOYSA-N,,,CHEMBL1231267,,
+[O][C][C][C][C][C][C][C][C][C][C][C][C][Br],OCCCCCCCCCCCCBr,6.03,ASIDMJNTHJYVQJ-UHFFFAOYSA-N,,,CHEMBL1231267,,
+[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][=C][Ring1][#Branch2],CN(C)c1cccc2c(S(N)(=O)=O)cccc12,6.03,TYNBFJJKZPTRKS-UHFFFAOYSA-N,65077.0,"CID is 65077,compound_name is Dansylamide,cid_paras is 65077,Molecular_Weight is 250.32,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 250.07759887,Monoisotopic_Mass is 250.07759887,Topological_Polar_Surface_Area is 71.8,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 361.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL119489,,
+[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C],CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,6.03,NCDNCNXCDXHOMX-UHFFFAOYSA-N,5076.0,This molecule is a N-acyl-amino acid.,CHEMBL3182552,,
+[C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][O],CC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)[O-])Cc2ccc(O)c(c2)-c2cc1ccc2O,6.03,TUPFYYWHWXBPLS-UHFFFAOYSA-M,,,,CC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)[O-])Cc2ccc(O)c(c2)-c2cc1ccc2O,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],6.03,NHHDBWIARGZIHA-UHFFFAOYSA-O,,,,CSCCC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[N][C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc(Nc2ccccc2)sc1C(O)c1ccccc1,6.03,GXFKBNMAMPGXIF-UHFFFAOYSA-N,,,,Nc1nc(Nc2ccccc2)sc1C(O)c1ccccc1,
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O],OCC1C[NH2+]CC(O)C1OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O,6.03,WWLNURYAWFMUKB-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,6.03,VTMWIGFDDKXNNX-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,
+[C][O][C][=C][C][=C][Branch1][P][N][C][Branch1][C][S][=N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C],COc1ccc(NC(S)=NCCCn2ccnc2)cc1OC,6.03,FZQXMGLQANXZRP-UHFFFAOYSA-N,6539196.0,"cid is 6539196,compound_name is 1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea,cid_paras is 6539196,Molecular_Weight is 320.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 320.13069707,Monoisotopic_Mass is 320.13069707,Topological_Polar_Surface_Area is 92.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 346,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL201747,,122688.0
+[C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=S][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C],COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC,6.03,FZQXMGLQANXZRP-UHFFFAOYSA-N,6539196.0,"cid is 6539196,compound_name is 1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea,cid_paras is 6539196,Molecular_Weight is 320.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 320.13069707,Monoisotopic_Mass is 320.13069707,Topological_Polar_Surface_Area is 92.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 346,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL201747,,122688.0
+[C][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring1][P],Cc1cc2c([nH]1)NC(=O)N(C1OC(CO)C(O)C1O)C2,6.03,YTPBKNMHXMEKEC-UHFFFAOYSA-N,,,,Cc1cc2c([nH]1)NC(=O)N(C1OC(CO)C(O)C1O)C2,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)[O-],6.04,DTDLVFYDNOYFGD-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][C][Branch1][P][C][O][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Ring1][Branch2][C][O][=C][Ring1][S],COC(=O)c1c(O)cccc1OCC=Cc1cccc(-c2onc(C(=O)[O-])c2CO)c1,6.04,DQSRCEFDWMQCCV-UHFFFAOYSA-M,,,,COC(=O)c1c(O)cccc1OCC=Cc1cccc(-c2onc(C(=O)[O-])c2CO)c1,
+[C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(NC(=O)C[NH3+])C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,6.04,VAPABNRZOABEMY-UHFFFAOYSA-M,,,,CC(NC(=O)C[NH3+])C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,
+[C][=C][C][=C][Branch1][P][C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][O][N][=Ring1][#Branch2][C][=C][Ring1][S],c1ccc(-c2cc(-c3cc[nH]n3)on2)cc1,6.04,SRSSTOPJERVMRZ-UHFFFAOYSA-N,24764436.0,"cid is 24764436,compound_name is 3-Phenyl-5-(1H-pyrazol-3-YL)isoxazole,cid_paras is 24764436,Molecular_Weight is 211.22,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 211.074561919,Monoisotopic_Mass is 211.074561919,Topological_Polar_Surface_Area is 54.7,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 230.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL265720,,
+[C][=C][C][=C][NH1][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C],c1ccc2[nH]c(-c3cc[nH]n3)nc2c1,6.04,IYTGPPNUOLLGBE-UHFFFAOYSA-N,,,CHEMBL495758,,
+[O][=C][Branch1][C][O-1][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C([O-])c1ccnc(C(=O)[O-])c1,6.04,MJIVRKPEXXHNJT-UHFFFAOYSA-L,6950550.0,This molecule is a pyridinedicarboxylate. It is a conjugate base of a lutidinate(1-).,,O=C([O-])c1ccnc(C(=O)[O-])c1,
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],Cc1ccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1,6.04,XFLQMYNYRPUILJ-UHFFFAOYSA-N,24751933.0,"cid is 24751933,compound_name is N-{[(2Z)-5-Bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-4-methylbenzenesulfonamide,cid_paras is 24751933,Molecular_Weight is 376.3,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 374.9347,Monoisotopic_Mass is 374.9347,Topological_Polar_Surface_Area is 125,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 446.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL595067,,206925.0
+[C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Ring2][Ring2][C][Branch1][C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][#C][O][Ring2][Ring1][=C],CC=COC1(C(=O)[O-])CC(O)C(O)C(C(O)COC2(C(=O)[O-])CC(O)C(O)C(C(O)CO)O2)O1,6.04,CHGLOWIVIANAPX-UHFFFAOYSA-L,,,,CC=COC1(C(=O)[O-])CC(O)C(O)C(C(O)COC2(C(=O)[O-])CC(O)C(O)C(C(O)CO)O2)O1,
+[O][=C][Branch1][C][O-1][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C([O-])c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1,6.04,QZJRNGXHRQJBJH-UHFFFAOYSA-M,,,,O=C([O-])c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1,
+[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=Branch1][C][=NH2+1][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2],CCOc1ccc(C(=O)Nc2ccc(F)c(C3(C)NC(=[NH2+])OCC3(F)F)c2)nc1,6.04,DWKGLYKXNUIYDM-UHFFFAOYSA-O,,,,CCOc1ccc(C(=O)Nc2ccc(F)c(C3(C)NC(=[NH2+])OCC3(F)F)c2)nc1,
+[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,6.04,WKSAUQYGYAYLPV-UHFFFAOYSA-N,4993.0,This molecule is an odorless white crystalline powder. Tasteless. An antimalarial drug.,CHEMBL36,,
+[C][NH1+1][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S],C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,6.04,GDLIGKIOYRNHDA-UHFFFAOYSA-O,4336361.0,This molecule is an ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a clomipramine.,,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,
+[C][C][=C][C][Branch2][Ring1][=N][N][=N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2][O],Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O,6.04,UPZISPNEBVCTRN-UHFFFAOYSA-N,,,,Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][N][=NH2+1][C][C][C][C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][Ring1][O][Ring2][Ring1][=Branch2],CCC(C)C(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1C(C(=O)NCCCCNC(N)=[NH2+])CC2CCC(OS(=O)(=O)O)CC21,6.05,WZVRXEOKWMIDDV-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1C(C(=O)NCCCCNC(N)=[NH2+])CC2CCC(OS(=O)(=O)O)CC21,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],O=[N+]([O-])c1ccc(O)c(O)c1,6.05,XJNPNXSISMKQEX-UHFFFAOYSA-N,3505109.0,"This molecule is a member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has a role as a lipoxygenase inhibitor and a human xenobiotic metabolite. It is a C-nitro compound and a member of catechols. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate.",CHEMBL42423,,
+[C][O][N][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CON=C(C(=O)NC(C=O)C1[NH2+]C(C(=O)[O-])C(C)(C)S1)c1csc(N)n1,6.05,YVNKGXXVZIQNIV-UHFFFAOYSA-N,,,,CON=C(C(=O)NC(C=O)C1[NH2+]C(C(=O)[O-])C(C)(C)S1)c1csc(N)n1,
+[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring1][P][S][Ring2][Ring1][#Branch1],Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1,6.05,MEZFDQUDLQCVNX-UHFFFAOYSA-N,,,CHEMBL48109,,
+[O][=C][Branch2][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C(Nc1ccccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cccc([N+](=O)[O-])c1,6.05,NAQUAVBNIYTIIS-UHFFFAOYSA-L,,,,O=C(Nc1ccccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cccc([N+](=O)[O-])c1,
+[C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][Branch1][C][O][C][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C][Ring1][#C][Ring1][#Branch2],CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12,6.05,ZFQSDPPADTWKDI-UHFFFAOYSA-N,3643877.0,"cid is 3643877,compound_name is 17-Dehydroxy Prednisolone,cid_paras is 3643877,Molecular_Weight is 344.4,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 344.19875937,Monoisotopic_Mass is 344.19875937,Topological_Polar_Surface_Area is 74.6,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 677,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 7,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O)C(C)O)C(C)O,6.05,FFIQFQPUGZASEV-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O)C(C)O)C(C)O,
+[C][S][C][C][C][Branch2][Branch2][S][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][NH1+1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH+](C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)O,6.05,JWISCQWXWJEGMK-UHFFFAOYSA-R,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH+](C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)O,
+[C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CC(=O)NCCc1ccc(S(N)(=O)=O)cc1,6.05,IIMGUEXQORZTID-UHFFFAOYSA-N,,,,CC(=O)NCCc1ccc(S(N)(=O)=O)cc1,
+[C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][C][N][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N][=C][Ring2][Ring1][C][N][C][C][C][C][C][C][Ring1][=Branch1],CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2N=C1N)C1CCCCC1,6.05,KTRFBFMYAJOXLG-UHFFFAOYSA-N,16741238.0,"cid is 16741238,compound_name is 3-(2-Amino-6-Benzoylquinazolin-3(4h)-Yl)-N-Cyclohexyl-N-Methylpropanamide,cid_paras is 16741238,Molecular_Weight is 418.5,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 418.23687621,Monoisotopic_Mass is 418.23687621,Topological_Polar_Surface_Area is 79,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 666,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL244342,,
+[N][#C][S][C][C][=N][N][C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][C][=Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],N#CSc1cnn2c(NCc3ccncc3)cc(-c3cccc(Cl)c3Cl)nc12,6.05,AHPKUZJCNHGFQA-UHFFFAOYSA-N,,,,N#CSc1cnn2c(NCc3ccncc3)cc(-c3cccc(Cl)c3Cl)nc12,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)O)C(=O)O,6.05,QVJZXMYWXNJSGB-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)O)C(=O)O,
+[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][C][Ring1][S][=Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1,6.05,UOPQHPBCVYHSFF-UHFFFAOYSA-N,,,CHEMBL554496,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=N][O],CC(=O)NC1C(OC(N)=O)OC(CO)C(O)C1O,6.05,BMFDLZBABRHLIB-UHFFFAOYSA-N,,,,CC(=O)NC1C(OC(N)=O)OC(CO)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],6.05,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][I][=C][N][Ring1][=Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1c(I)cn2C1OC(CO)C(O)C1O,6.05,WHSIXKUPQCKWBY-UHFFFAOYSA-N,1830.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL63388,,
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][P][C][C][NH2+1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC[NH2+]CCN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(N)cc1,6.05,BMXYVKCLBAGXOY-UHFFFAOYSA-O,,,,CC(C)CN(CC[NH2+]CCN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(N)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][O][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Branch1][C][C][O],CCC(C)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(C)CC)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)O)C(C)CC)C(C)O,6.05,VMZIZRKCJZPSNB-UHFFFAOYSA-S,,,,CCC(C)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(C)CC)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)O)C(C)CC)C(C)O,
+[C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=O],COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O,6.05,DJOJDHGQRNZXQQ-UHFFFAOYSA-N,348130.0,"This molecule is a natural product found in Chromolaena odorata, Prunus cerasus, and other organisms with data available.",CHEMBL74852,,41001.0
+[C][NH1+1][C][C][N][Branch2][Ring2][#Branch1][C][=C][N][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][P][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O],C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1,6.05,QNCYYRHIUFGGJX-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][S][C][C][C][C][C][C][O][C][=N][O][N][=C][Ring1][P][Ring1][Branch1],O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12,6.05,RGXYYAZGELLKDA-UHFFFAOYSA-N,,,CHEMBL1234570,,228942.0
+[C][NH1+1][Branch1][C][C][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],C[NH+](C)CCCCC([NH3+])C(=O)[O-],6.05,XXEWFEBMSGLYBY-UHFFFAOYSA-O,7022316.0,"This molecule is major microspecies at pH 7.3. It is a conjugate acid of a N(6),N(6)-dimethyl-L-lysine.",,C[NH+](C)CCCCC([NH3+])C(=O)[O-],
+[N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1,6.05,ZWLFHHHQRUYIBT-UHFFFAOYSA-N,,,CHEMBL271741,,164574.0
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(=O)C(=O)[O-],6.05,KPGXRSRHYNQIFN-UHFFFAOYSA-L,164533.0,"This molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a geroprotector. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).",,O=C([O-])CCC(=O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2],O=C([O-])c1ccc(O)c(F)c1,6.05,IUSDEKNMCOUBEE-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(O)c(F)c1,
+[O][=C][Branch1][C][O-1][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1ccccc1,6.05,IOOYKINARCKSEF-UHFFFAOYSA-M,,,,O=C([O-])c1c(-c2ccccc2F)c2cc(Cl)ccc2n1Cc1ccccc1,
+[C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][N][O][C],CC[NH+]1CCCC1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC,6.05,AFNPLUMDSLEAPD-UHFFFAOYSA-O,,,,CC[NH+]1CCCC1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(CC(C)C)C(=O)[O-],6.05,XMCMARXNODXLKR-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(CC(C)C)C(=O)[O-],
+[O][=C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][S][C][Ring1][N][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C1N=C(NCc2cccs2)SC1Cc1ccc2ncccc2c1,6.05,BUUQBHNRGXTWON-UHFFFAOYSA-N,,,,O=C1N=C(NCc2cccs2)SC1Cc1ccc2ncccc2c1,
+[O][=C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][S][C][Ring1][N][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C1N=C(NCc2cccs2)SC1Cc1ccc2ncccc2c1,6.05,BUUQBHNRGXTWON-UHFFFAOYSA-N,,,,O=C1N=C(NCc2cccs2)SC1Cc1ccc2ncccc2c1,
+[O][=C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][S][C][Ring1][N][=C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1,6.05,XOLMRFUGOINFDQ-UHFFFAOYSA-N,,,CHEMBL5305651,,
+[O][=C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][S][C][Ring1][N][=C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1,6.05,XOLMRFUGOINFDQ-UHFFFAOYSA-N,,,CHEMBL5305651,,
+[O][=C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][S][C][Ring1][N][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C1N=C(NCc2cccs2)SC1Cc1ccc2ncccc2c1,6.05,BUUQBHNRGXTWON-UHFFFAOYSA-N,,,,O=C1N=C(NCc2cccs2)SC1Cc1ccc2ncccc2c1,
+[C][C][C][NH1][C][=N][C][Branch1][#Branch2][S][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][Ring1][O][C][=C][Ring1][#C][C][=Ring2][Ring1][C][C][=O],CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O,6.05,LEMXQPJEGCAOFY-UHFFFAOYSA-N,,,CHEMBL2331853,,
+[C][O][C][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O],COCCNC=C1C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O,6.05,ZVVPSWCRCLQQOH-UHFFFAOYSA-N,,,,COCCNC=C1C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O,
+[N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=O)CCC([NH3+])C(=O)[O-],6.05,ZDXPYRJPNDTMRX-UHFFFAOYSA-N,738.0,This molecule is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.,,NC(=O)CCC([NH3+])C(=O)[O-],
+[C][C][O][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],CCOc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1,6.05,JGGFBQCPFJAHOH-UHFFFAOYSA-N,,,,CCOc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1,
+[N][#C][C][=C][Branch1][C][O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Branch1][C][Br][S][C][=Ring1][=N][NH1][C][Ring2][Ring1][C][=O],N#Cc1c(O)c2c(-c3ccc(Br)cc3)c(Br)sc2[nH]c1=O,6.05,BLJQBTCHXOTSEZ-UHFFFAOYSA-N,,,,N#Cc1c(O)c2c(-c3ccc(Br)cc3)c(Br)sc2[nH]c1=O,
+[C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N],Cc1nc(N)nc2c1C(=O)CC(c1ccccc1)C2,6.05,PHMJMYBSWXYOLM-UHFFFAOYSA-N,3116072.0,"CID is 3116072,compound_name is 2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one,cid_paras is 3116072,Molecular_Weight is 253.3,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 253.12151211,Monoisotopic_Mass is 253.12151211,Topological_Polar_Surface_Area is 68.9,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 340.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3360303,,433429.0
+[C][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])CO)C(C)O)C(=O)[O-],6.06,KVGSJNVREYIGNU-UHFFFAOYSA-N,,,,CC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])CO)C(C)O)C(=O)[O-],
+[C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][O][C][Ring2][Ring1][Branch2][O][C][Branch1][C][F][=C][Ring2][Ring2][Branch1][F],COc1c(F)c(F)c(C(=O)NC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3O)C2O)c(F)c1F,6.06,RCUGIOLCGOOLHZ-UHFFFAOYSA-N,23585945.0,"cid is 23585945,compound_name is N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-2,3,5,6-tetrafluoro-4-methoxybenzamide,cid_paras is 23585945,Molecular_Weight is 588.5,XLogP3 is -2.7,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 16,Rotatable_Bond_Count is 8,Exact_Mass is 588.15783698,Monoisotopic_Mass is 588.15783698,Topological_Polar_Surface_Area is 217,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 866.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 10,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1c(F)c(F)c(C(=O)NC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3O)C2O)c(F)c1F,
+[C][C][=C][Branch1][C][F][C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][=N][C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][=C][Ring2][Ring1][O][F],Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(C(N)=[NH2+])c2)c1F,6.06,ZXIHYCYAQUQHSG-UHFFFAOYSA-P,,,,Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(C(N)=[NH2+])c2)c1F,
+[C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][Branch1][C][O][C][Branch1][C][C][C][C][=C][C][NH1+1][Branch1][C][C][O][O][C][Branch1][C][C][C],C=C(CC(C)C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)C(CC)NC(=O)C(C(O)C(C)CC=CC)[NH+](C)OO)C(C)C,6.06,ASLXHZCUWXDUSX-UHFFFAOYSA-O,,,,C=C(CC(C)C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)C(CC)NC(=O)C(C(O)C(C)CC=CC)[NH+](C)OO)C(C)C,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][=C][C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][C][Ring1][=Branch2][=O],COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)N=C1CC(=O)C(OC)=CC1=O,6.06,BMCFKKHQLGQTFW-UHFFFAOYSA-N,,,,COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)N=C1CC(=O)C(OC)=CC1=O,
+[C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][Branch1][C][C][C],COc1nccnc1CC(C)C,6.06,UXFSPRAGHGMRSQ-UHFFFAOYSA-N,32594.0,This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.,CHEMBL97355,,
+[C][O][C][=C][C][Branch2][Ring1][=N][C][=C][N][=C][Branch1][C][N][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][=N][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],COc1cc(-c2cnc(N)c(N3CCC(C(=O)[O-])CC3)n2)cc(OC)c1OC,6.06,FFHSQDAETWTILU-UHFFFAOYSA-M,,,,COc1cc(-c2cnc(N)c(N3CCC(C(=O)[O-])CC3)n2)cc(OC)c1OC,
+[NH3+1][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][NH1][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2][C][C][O][Ring2][Ring1][Ring1],[NH3+]CC1CN(c2ncnc3[nH]c4cnccc4c23)CCO1,6.06,ZOMFTMSIQWYIQV-UHFFFAOYSA-O,,,,[NH3+]CC1CN(c2ncnc3[nH]c4cnccc4c23)CCO1,
+[O][=C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=S][NH1][Ring1][S],O=c1ccn(C2OC(CO)C(O)C2O)c(=S)[nH]1,6.06,GJTBSTBJLVYKAU-UHFFFAOYSA-N,,,,O=c1ccn(C2OC(CO)C(O)C2O)c(=S)[nH]1,
+CC([NH3+])(CCC[CH2]~B(O)(O)O)C(=O)[O-],CC([NH3+])(CCC[CH2]~B(O)(O)O)C(=O)[O-],6.06,,,,,CC([NH3+])(CCC[CH2]~B(O)(O)O)C(=O)[O-],
+[O][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2,6.06,ZDINVWCJHPMIKS-UHFFFAOYSA-N,,,CHEMBL1738733,,322878.0
+[O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,6.06,PVFGJHYLIHMCQD-UHFFFAOYSA-N,5322065.0,"This molecule is a natural product found in Dipteryx lacunifera, Thermopsis macrophylla, and other organisms with data available.",CHEMBL301624,,28730.0
+[NH3+1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CC(=O)[O-])C(=O)[O-],6.06,CKLJMWTZIZZHCS-UHFFFAOYSA-M,5460542.0,This molecule is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-).,,[NH3+]C(CC(=O)[O-])C(=O)[O-],
+[C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,6.07,PMATZTZNYRCHOR-UHFFFAOYSA-N,2909.0,"This molecule appears as white prismatic needles (from acetone) or white powder. (NTP, 1992)",,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][C][C][N][C][Ring2][Ring1][Ring1][=O],CC(C)CC(CC(=O)[O-])C(=O)NC1Cc2cn(c3ccccc23)CCCCCCNC1=O,6.07,AKWKBACKRMYPRV-UHFFFAOYSA-M,,,,CC(C)CC(CC(=O)[O-])C(=O)NC1Cc2cn(c3ccccc23)CCCCCCNC1=O,
+[C][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Branch1][C][F][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][Ring1][O],CC1CCCCC1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O,6.07,CMCDWLMEDRBWIR-UHFFFAOYSA-O,,,,CC1CCCCC1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O,
+[O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1],O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,6.07,XHEFDIBZLJXQHF-UHFFFAOYSA-N,5281614.0,"This molecule is a 7-hydroxyflavonol with additional hydroxy groups at positions 3, 3' and 4'. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antioxidant, an anti-inflammatory agent, a metabolite, a plant metabolite and a geroprotector. It is a 3'-hydroxyflavonoid, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a fisetin(1-).",CHEMBL31574,,
+[C][C][Branch1][C][O][C][Branch2][=Branch1][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O],CC(O)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CC(=O)[O-])C(=O)O,6.07,GHWONYQWOWRIIP-UHFFFAOYSA-M,,,,CC(O)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CC(=O)[O-])C(=O)O,
+[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][O][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C],CC(C)CCC(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nccs1)C(C)C,6.07,WJYYSCRAEHPSNL-UHFFFAOYSA-O,,,,CC(C)CCC(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nccs1)C(C)C,
+[NH3+1][C][Branch2][Ring2][=C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CSC1c2ccccc2-c2ccccc2C1O)C(=O)NCC(=O)[O-])C(=O)[O-],6.07,JNNIZILNBMPOAC-UHFFFAOYSA-M,,,,[NH3+]C(CCC(=O)NC(CSC1c2ccccc2-c2ccccc2C1O)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O],CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C([NH3+])CCSC)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O,6.07,BMYAAYXWBDCTFH-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C([NH3+])CCSC)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O,
+[C][C][#C][C][N][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][P][C][=C][Ring2][Ring1][O],CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1,6.07,RXFCFGLSOUOCEA-UHFFFAOYSA-N,24768528.0,"cid is 24768528,compound_name is Tert-Butyl 4-({[4-(But-2-Yn-1-Ylamino)phenyl]sulfonyl}methyl)-4-[(Hydroxyamino)carbonyl]piperidine-1-Carboxylate,cid_paras is 24768528,Molecular_Weight is 465.6,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 465.19335689,Monoisotopic_Mass is 465.19335689,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 830.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL236573,,
+[C][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(F)cc1,6.07,CWQKPKYIMQTGJK-UHFFFAOYSA-N,,,CHEMBL456163,,
+[NH3+1][C][C][C][N][Branch2][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][NH1][N][=C][C][Ring1][#C][=Ring1][Branch1][C][C][O][Ring2][Ring1][Branch1],[NH3+]CC1CN(c2c(-c3ccccc3)cnc3[nH]ncc23)CCO1,6.07,YBRZCAKSBYWZTC-UHFFFAOYSA-O,,,,[NH3+]CC1CN(c2c(-c3ccccc3)cnc3[nH]ncc23)CCO1,
+[C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring1][P],Cc1ccc(S(=O)(=O)c2cc(C)nc(N)n2)cc1,6.07,XUOYIZBDMDPDEJ-UHFFFAOYSA-N,2766290.0,"CID is 2766290,compound_name is 4-Methyl-6-(Toluene-4-Sulfonyl)-Pyrimidin-2-Ylamine,cid_paras is 2766290,Molecular_Weight is 263.32,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 263.07284784,Monoisotopic_Mass is 263.07284784,Topological_Polar_Surface_Area is 94.3,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 371.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1834091,,335444.0
+[C][S][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O],CSCCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)O,6.07,OTMWZLMYKLNZFX-UHFFFAOYSA-Q,,,,CSCCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)O,
+[O][=C][Branch1][Ring1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C(CO)CC(Cc1ccccc1)C(=O)[O-],6.07,HHXVRTWUQBYAFG-UHFFFAOYSA-M,,,,O=C(CO)CC(Cc1ccccc1)C(=O)[O-],
+[C][C][=C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][C][=C][C][Ring2][Ring1][#C][=N][Ring2][Ring2][Ring1],Cc1ccc2cc(CC3CCN(C(=O)c4cc(-c5ccccc5)nc5ccccc45)CC3)ccc2n1,6.07,OZINPIJMBCNUEN-UHFFFAOYSA-N,,,,Cc1ccc2cc(CC3CCN(C(=O)c4cc(-c5ccccc5)nc5ccccc45)CC3)ccc2n1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Ring2][Ring1][Ring1][C][C][=Branch1][C][=O][O-1],COc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)[O-],6.07,CYMXZVQAGCGDHU-UHFFFAOYSA-M,,,,COc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)[O-],
+[C][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Branch1][C][C][C][=C][Ring1][N][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][#Branch2],Cc1c2cc[nH]c(=O)c2c(C)c2c1[nH]c1ccc(O)cc12,6.07,KKIYYIZBYXEAAT-UHFFFAOYSA-N,,,,Cc1c2cc[nH]c(=O)c2c(C)c2c1[nH]c1ccc(O)cc12,
+[O][C][=C][C][Branch1][Ring1][C][Cl][=C][C][=C][Ring1][Branch2][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl,6.07,XVCALTYAVXDHNO-UHFFFAOYSA-N,,,CHEMBL240805,,151265.0
+[NH3+1][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P],[NH3+]Cc1ccc2ccccc2c1-c1ccc(C(=O)NCC[N+]2CCOCC2)cc1,6.07,MAZGVDZQSKKJHR-UHFFFAOYSA-O,,,,[NH3+]Cc1ccc2ccccc2c1-c1ccc(C(=O)NCC[N+]2CCOCC2)cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P],O=C([O-])c1ccc(-c2cc(=O)c3ccccc3o2)cc1,6.07,GDILHIUGUNCNDU-UHFFFAOYSA-M,7728977.0,"cid is 7728977,compound_name is 4-(4-Oxochromen-2-yl)benzoate,cid_paras is 7728977,Molecular_Weight is 265.24,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 265.05008376,Monoisotopic_Mass is 265.05008376,Topological_Polar_Surface_Area is 66.4,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is -1,Complexity is 426,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc(-c2cc(=O)c3ccccc3o2)cc1,
+[C][C][Branch1][#C][N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1-c1ccccn1,6.07,KWRYMZHCQIOOEB-UHFFFAOYSA-N,68947304.0,"This molecule is a highly selective, potent, and orally bioavailable small molecule inhibitor of the delta isoform of the 110 kDa catalytic subunit of class IA phosphoinositide-3 kinases (PI3K) with potential immunomodulating and antineoplastic activities.  PI3K-delta inhibitor AMG 319 prevents the activation of the PI3K signaling pathway through inhibition of the production of the second messenger phosphatidylinositol-3,4,5-trisphosphate (PIP3), thus decreasing proliferation and inducing cell death.  Unlike other isoforms of PI3K, PI3K-delta is expressed primarily in hematopoietic lineages. The targeted inhibition of PI3K-delta is designed to preserve PI3K signaling in normal, non-neoplastic cells.",,CC(Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1-c1ccccn1,
+[C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][Branch1][P][C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][P][Branch1][C][C][C][Ring2][Ring1][=Branch1][=C][C][C][Ring2][Ring1][O][C][Ring2][Ring1][#C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(=O)OC1CCC2(C)C3CCC4(C)C(C(CO)CC(=O)C=C(C)C)C(O)CC4(C)C3=CCC2C1(C)C(=O)[O-],6.08,XYJVUGVADOIMKG-UHFFFAOYSA-M,,,,CC(=O)OC1CCC2(C)C3CCC4(C)C(C(CO)CC(=O)C=C(C)C)C(O)CC4(C)C3=CCC2C1(C)C(=O)[O-],
+[C][O][C][O][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][O][C][Branch1][C][O][C][Ring1][S][O][C][O][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][O][C][Branch1][C][O][C][Ring1][S][O][C],COC1OC(C)C(NC(=O)C(O)CCO)C(O)C1OC1OC(C)C(NC(=O)C(O)CCO)C(O)C1OC,6.08,VSIAYRYJKYLITD-UHFFFAOYSA-N,,,,COC1OC(C)C(NC(=O)C(O)CCO)C(O)C1OC1OC(C)C(NC(=O)C(O)CCO)C(O)C1OC,
+[C][C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][N][C][=C][S][C][Branch1][Ring1][C][O][=N][Ring1][#Branch1][=C][Ring1][=N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C][C],CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC,6.08,ZJESXGUODSBHSK-UHFFFAOYSA-N,,,CHEMBL123678,,
+[C][C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Branch2][Ring2][Ring1][N][C],CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,6.08,VKHAHZOOUSRJNA-UHFFFAOYSA-N,4196.0,This molecule is an oxo steroid.,CHEMBL3188048,,
+[C][C][=C][C][Branch1][S][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][O],Cc1cc(N=Nc2ccccc2C(=O)[O-])cc(C)c1O,6.08,ZMDQWZFZPGJFPM-UHFFFAOYSA-M,,,,Cc1cc(N=Nc2ccccc2C(=O)[O-])cc(C)c1O,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][C][NH3+1],CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C=O)CCCC[NH3+],6.08,KYDHUXOXVIXFCT-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C=O)CCCC[NH3+],
+[O][C][C][C][NH1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Ring1][S][O],OCC1C[NH+](CCCc2ccccc2)CC(O)C1O,6.08,NKARZGURZMIRMA-UHFFFAOYSA-O,,,,OCC1C[NH+](CCCc2ccccc2)CC(O)C1O,
+[O][C][C][C][NH1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Ring1][S][O],OCC1C[NH+](CCCc2ccccc2)CC(O)C1O,6.08,NKARZGURZMIRMA-UHFFFAOYSA-O,,,,OCC1C[NH+](CCCc2ccccc2)CC(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Ring2][#Branch1][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],CC(=O)NC1C(OC2C(O)C(CO)OC(O)C2OC2OC(C)C(O)C(O)C2O)OC(CO)C(O)C1O,6.08,HUMHYXGDUOGHTG-UHFFFAOYSA-N,,,,CC(=O)NC1C(OC2C(O)C(CO)OC(O)C2OC2OC(C)C(O)C(O)C2O)OC(CO)C(O)C1O,
+[C][C][C][C][C][C][C][C][N][=C][O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][N][Ring1][=N][Ring1][#Branch2],CCCCCCCCN=C1OCC2C(O)C(O)C(O)C(O)N12,6.08,QJILQIWQVOAQBB-UHFFFAOYSA-N,10403483.0,"cid is 10403483,compound_name is (5R,6R,7S,8R)-3-octylimino-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol,cid_paras is 10403483,Molecular_Weight is 316.39,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 316.19982200,Monoisotopic_Mass is 316.19982200,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 379,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCN=C1OCC2C(O)C(O)C(O)C(O)N12,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],NS(=O)(=O)c1ccccc1,6.08,KHBQMWCZKVMBLN-UHFFFAOYSA-N,7370.0,This molecule is a sulfonamide.,CHEMBL27601,,11915.0
+[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][N][C][=Branch1][=C][=NH1+1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][NH2+1][C][Ring2][Ring1][Branch1][Ring1][Branch1],COc1ccc2c(c1OC)NC(=[NH+]C(=O)c1cccnc1)N1CC[NH2+]C21,6.08,ZQGYPVBRLKWEKJ-UHFFFAOYSA-P,,,,COc1ccc2c(c1OC)NC(=[NH+]C(=O)c1cccnc1)N1CC[NH2+]C21,
+[O][=C][Branch2][Ring2][Ring1][C][C][C][Branch1][C][O][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C(CCC(O)(O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)[O-],6.08,XSYPPQBCHNRTIT-UHFFFAOYSA-M,,,,O=C(CCC(O)(O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)[O-],
+[O][=C][Branch2][Ring2][=N][C][S][C][=C][N][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],O=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)Nc1ccc2c(c1)OCCO2,6.08,BNPQVUSGXCJYEF-UHFFFAOYSA-N,,,CHEMBL1232179,,
+[O][=C][Branch2][Ring1][Branch2][N][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],O=C(NC(Cc1nc2ccccc2[nH]1)C(=O)[O-])c1cc2ccccc2s1,6.08,OEMQUBXYMQNIGH-UHFFFAOYSA-M,,,,O=C(NC(Cc1nc2ccccc2[nH]1)C(=O)[O-])c1cc2ccccc2s1,
+[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],Nc1ncc2c(n1)-c1ccccc1C(c1ccccc1)C2,6.08,BMOQBIIJPJVMDI-UHFFFAOYSA-N,,,,Nc1ncc2c(n1)-c1ccccc1C(c1ccccc1)C2,
+[C][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1,6.08,FTZGWEAUHOMNIG-UHFFFAOYSA-N,,,,CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][Cl],NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl,6.08,ZQEDEEFNLDNUEW-UHFFFAOYSA-N,,,CHEMBL2443188,,395625.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,6.08,AJWMXYPQOHMYTI-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.09,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][NH1][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Cl],NC(=[NH2+])c1cc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,6.09,RPGVMAPDADAHPV-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,
+[C][C][C][C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O,6.09,PDRGHUMCVRDZLQ-UHFFFAOYSA-N,,,,CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O,
+[C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Ring2][Ring2][Branch1][=O],CC(=O)NC(=[NH2+])NCCCC1NC(=O)C(CCCC(=O)[O-])NC(=O)C(Cc2c[nH]cn2)N2C(=O)C(CC2O)NC(=O)C2CCCN2C1=O,6.09,FOZYKTUSOWWQGR-UHFFFAOYSA-N,,,,CC(=O)NC(=[NH2+])NCCCC1NC(=O)C(CCCC(=O)[O-])NC(=O)C(Cc2c[nH]cn2)N2C(=O)C(CC2O)NC(=O)C2CCCN2C1=O,
+[NH3+1][C][Branch2][Ring2][P][C][C][S][C][C][O][C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][N][=C][Ring1][#C][Ring2][Ring1][C][C][Branch1][C][O][C][Ring2][Ring1][Branch2][O][C][=Branch1][C][=O][O-1],[NH3+]C(CCSCC1OC(n2cnc3c(NCc4cccc(Cl)c4)ncnc32)C(O)C1O)C(=O)[O-],6.09,VGYBDYWAAOWMTJ-UHFFFAOYSA-N,,,,[NH3+]C(CCSCC1OC(n2cnc3c(NCc4cccc(Cl)c4)ncnc32)C(O)C1O)C(=O)[O-],
+[C][O][C][=C][C][Branch2][Branch1][#Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][N][N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][=C][C][=C][Ring2][Ring2][Ring2][N][=N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O],COc1cc(-c2ccc(NNc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1N=Nc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O,6.09,AAYSPJRFDRJPHF-UHFFFAOYSA-J,,,,COc1cc(-c2ccc(NNc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1N=Nc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCC(=O)NNC(=O)c1cnccc1Cc1ccccc1,6.09,CWLLOPIOHYPDJV-UHFFFAOYSA-M,,,,O=C([O-])CCC(=O)NNC(=O)c1cnccc1Cc1ccccc1,
+[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][N][=N][C][Branch2][Ring1][=Branch2][N][C][C][=N][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][O][S][Ring1][=C][=N][Ring2][Ring1][=Branch1],COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)[O-])ccc3s2)n1,6.09,CNAYNNSUTSXUJE-UHFFFAOYSA-M,,,,COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)[O-])ccc3s2)n1,
+[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][N][=N][C][Branch2][Ring1][=Branch2][N][C][C][=N][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][O][S][Ring1][=C][=N][Ring2][Ring1][=Branch1],COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)[O-])ccc3s2)n1,6.09,CNAYNNSUTSXUJE-UHFFFAOYSA-M,,,,COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(=O)[O-])ccc3s2)n1,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][C][N][C][Ring1][Branch1][=O],CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O,6.09,JUCVXDDMQHPCKT-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.09,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][=C][N][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][N][=O][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][C][N][Branch1][O][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][C][C][Ring2][Ring1][P][Branch1][C][C][C],COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)C[NH+](C)C)CCC2(C)C,6.09,YNSCKPCDFIDINW-UHFFFAOYSA-O,,,,COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)C[NH+](C)C)CCC2(C)C,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,6.1,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCC(=O)[O-],6.1,IPCSVZSSVZVIGE-UHFFFAOYSA-M,504166.0,"This molecule is a long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a fatty acid anion 16:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a hexadecanoic acid.",,CCCCCCCCCCCCCCCC(=O)[O-],
+[C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][Branch1][C][C][C],COc1nccnc1CC(C)C,6.1,UXFSPRAGHGMRSQ-UHFFFAOYSA-N,32594.0,This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.,CHEMBL97355,,
+[C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],CCC(C)CCCC(C)(C)O,6.1,WRFXXJKURVTLSY-UHFFFAOYSA-N,,,CHEMBL3188990,,
+[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],OC(c1ccccc1)c1ccccc1,6.1,QILSFLSDHQAZET-UHFFFAOYSA-N,7037.0,"This molecule is a secondary alcohol that is diphenylmethane which carries a hydroxy group at position 1. It has a role as a rat metabolite, a bacterial xenobiotic metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a secondary alcohol and a member of benzyl alcohols. It derives from a hydride of a diphenylmethane.",CHEMBL2386190,,
+[O][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][=N][O],Oc1cccc(-c2ccccc2Cl)c1O,6.1,SNGROCQMAKYWRE-UHFFFAOYSA-N,178518.0,"This molecule is a hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2-chlorophenyl group. It is a member of hydroxybiphenyls, a member of catechols and a member of monochlorobenzenes. It is functionally related to a biphenyl-2,3-diol.",,Oc1cccc(-c2ccccc2Cl)c1O,
+[O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][#Branch2],O=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12,6.1,ZOHCDJRFYXKEQW-UHFFFAOYSA-N,5326637.0,"This molecule is a member of the class of xanthones that is xanthen-9-one substituted at position 4 by a nitro group and at positions 1 and 8 by hydroxy groups. It has a role as a protein kinase inhibitor. It is a member of xanthones, a polyphenol and a C-nitro compound.",CHEMBL270512,,
+[O][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][S][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],O=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1,6.1,XCVGQMUMMDXKCY-UHFFFAOYSA-N,72404.0,"This molecule is a 1,3-diazepanone ring with two 4-(hydroxymethyl)benzyl groups as substituents at positions N-1 and N-4, two benzyl groups at C-4 and C-7, and two hydroxy groups at C-5 and C-6 respectively. It has a role as a metabolite and an anti-HIV agent. It is a diazepanone and a member of ureas.",,O=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1,
+[C][C][C][Branch2][=Branch2][N][N][C][=Branch1][C][=O][C][Branch2][Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O],CCC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CC(C)C)C(C)O)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)O,6.1,HRWWWVUGIUYUFO-UHFFFAOYSA-L,,,,CCC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CC(C)C)C(C)O)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)[O-],6.1,BWHVAVHOPANSPN-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][S][C][Ring2][Ring1][Ring1][=S],O=C([O-])CCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)o2)SC1=S,6.1,YZLFZFALAZYTCI-UHFFFAOYSA-M,,,,O=C([O-])CCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)o2)SC1=S,
+[C][=C][C][=C][Branch2][Ring2][C][C][Branch2][Ring1][=Branch1][O][C][C][C][NH1+1][Branch1][O][C][C][C][C][=N][N][=N][NH1][Ring1][Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],c1ccc(C(OC2CC[NH+](CCCc3nnn[nH]3)CC2)c2ccccc2)cc1,6.1,TZQGXAHOROZEKN-UHFFFAOYSA-O,,,,c1ccc(C(OC2CC[NH+](CCCc3nnn[nH]3)CC2)c2ccccc2)cc1,
+[C][N][C][=C][Branch1][O][N][=C][Branch1][C][N][NH1][C][Ring1][#Branch1][=O][N][C][C][Ring1][N][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,6.1,ZNOVTXRBGFNYRX-UHFFFAOYSA-L,135398560.0,This molecule is a 5-methyltetrahydrofolate(2-). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (6S)-5-methyltetrahydrofolic acid.,,CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][O-1],CC(CS)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-],6.1,UQWLOWFDKAFKAP-UHFFFAOYSA-M,40466882.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of zofenoprilat, obtained by deprotonation of the carboxy group. It is a conjugate base of a zofenoprilat.",,CC(CS)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-],
+[N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][#C][O][=C][Ring2][Ring1][=Branch1],NC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1,6.1,SRPOHNDQBDHONJ-UHFFFAOYSA-N,15942655.0,"cid is 15942655,compound_name is [2'-hydroxy-3'-(1H-pyrrolo[3,2-c]pyridin-2-yl)-biphenyl-3-ylmethyl]-urea,cid_paras is 15942655,Molecular_Weight is 358.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 358.14297583,Monoisotopic_Mass is 358.14297583,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 516,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1,
+[O][=C][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][C][NH2+1][C][C][O][C][=C][C][Branch1][Branch2][N][C][C][NH2+1][C][C][O][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#C],O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,6.1,KKZJGLLVHKMTCM-UHFFFAOYSA-P,,,,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,
+[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Cl],Cc1cc(O)ccc1Cl,6.1,CFKMVGJGLGKFKI-UHFFFAOYSA-N,1732.0,"This molecule appears as a pinkish to white crystalline solid with a phenolic odor. Melting point 64-66 °C. Shipped as a solid or in a liquid carrier. Soluble in aqueous base. Toxic by ingestion, inhalation or skin absorption. Used as an external germicide. Used as a preservative in paints and inks.",CHEMBL1230222,,
+[N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][C][=C][Ring1][O][C][C][C][C][Ring1][=Branch1],NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2,6.1,VATFNEMGBRWLHI-UHFFFAOYSA-N,673481.0,"CID is 673481,compound_name is 2-[(Cyclopropylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide,cid_paras is 673481,Molecular_Weight is 264.35,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 264.09324893,Monoisotopic_Mass is 264.09324893,Topological_Polar_Surface_Area is 100,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 370.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL379367,,
+[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N+1][C][=C][NH1][C][=Ring1][Branch1][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][P],Fc1ccccc1-c1c[n+]2cc[nH]c2c(NCc2cccnc2)n1,6.1,WCNPGRRMPFCHEO-UHFFFAOYSA-O,,,,Fc1ccccc1-c1c[n+]2cc[nH]c2c(NCc2cccnc2)n1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,6.1,KQGTYXRWSIBDOZ-UHFFFAOYSA-N,,,CHEMBL496574,,
+[C][C][=C][C][NH1][NH1][C][=Branch1][C][=O][N+1][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Cc1cc2[nH][nH]c(=O)[n+]2c2ccccc12,6.1,VPUMZLVLKCMKFQ-UHFFFAOYSA-O,,,,Cc1cc2[nH][nH]c(=O)[n+]2c2ccccc12,
+[C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][N][=O],CC(NC(=O)C1CCCN1C(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1c[nH]cn1)C(N)=O,6.1,SDRGFMSFNGGXTC-UHFFFAOYSA-N,,,,CC(NC(=O)C1CCCN1C(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1c[nH]cn1)C(N)=O,
+[C][C][=Branch1][C][=O][C][C][C][Branch1][#Branch2][C][C][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1,6.1,IEQRDAZPCPYZAJ-UHFFFAOYSA-N,,,,CC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O],CCC(C)C(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)O,6.1,IMLRDWHSRKYESI-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)O,
+[C][S][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CSCCC(NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,6.1,ZRESBGMZBYBWGD-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,
+[C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)CNC(=O)OCc1ccccc1,6.1,GVRXLHLFAABVLJ-UHFFFAOYSA-N,,,,CC(=O)CNC(=O)OCc1ccccc1,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][N][NH1][Ring1][P],[NH2+]=c1[nH]c(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,6.1,DOHVAKFYAHLCJP-UHFFFAOYSA-O,,,,[NH2+]=c1[nH]c(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,
+[C][=C][C][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][N][C][C][Ring2][Ring1][N][O],C=C1CC23C=CC(=O)C(C)(CCC(=O)Nc4c(O)ccc(C(=O)[O-])c4O)C2CC1CC3O,6.1,KCPPASJQWABQQM-UHFFFAOYSA-M,,,,C=C1CC23C=CC(=O)C(C)(CCC(=O)Nc4c(O)ccc(C(=O)[O-])c4O)C2CC1CC3O,
+[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)NC(CO)Cc1ccccc1,6.1,XFQXPLKWVDQXAD-UHFFFAOYSA-N,,,,CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)NC(CO)Cc1ccccc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O,6.1,RLLNBZBVMACKCE-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O,
+[O][=C][Branch1][C][O-1][C][O][C][Branch2][Branch2][O][O][C][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][Branch2][=Branch1][=Branch1][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch2][Ring2][=Branch1][O][C][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][Branch1][C][O][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring2][C][O][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Branch1][Branch1][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][=Branch1][Ring1][O],O=C([O-])C1OC(OC2C(COS(=O)(=O)[O-])OC(OC3C(C(=O)[O-])OC(OC4C(COS(=O)(=O)[O-])OC(O)C(NS(=O)(=O)[O-])C4O)C(OS(=O)(=O)[O-])C3O)C(NS(=O)(=O)[O-])C2O)C(OS(=O)(=O)[O-])C(O)C1O,6.1,LMUHQBZZTLFPDJ-UHFFFAOYSA-F,,,,O=C([O-])C1OC(OC2C(COS(=O)(=O)[O-])OC(OC3C(C(=O)[O-])OC(OC4C(COS(=O)(=O)[O-])OC(O)C(NS(=O)(=O)[O-])C4O)C(OS(=O)(=O)[O-])C3O)C(NS(=O)(=O)[O-])C2O)C(OS(=O)(=O)[O-])C(O)C1O,
+[C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],c1ccc(Cn2cc(-c3c[nH]c4ncccc34)nn2)cc1,6.1,ZTBIRAQXLAIYLL-UHFFFAOYSA-N,,,,c1ccc(Cn2cc(-c3c[nH]c4ncccc34)nn2)cc1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],O=C([O-])C(=O)C=C(O)c1cccc(Br)c1,6.1,RSUKNFVVHKLNHE-UHFFFAOYSA-M,,,,O=C([O-])C(=O)C=C(O)c1cccc(Br)c1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCC(=O)[O-],6.1,TUNFSRHWOTWDNC-UHFFFAOYSA-M,4075158.0,"This molecule is a long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 14:0, a 2-saturated fatty acid anion, an omega-methyl fatty acid anion and a 2,3-saturated fatty acid(1-). It is a conjugate base of a tetradecanoic acid.",,CCCCCCCCCCCCCC(=O)[O-],
+[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)[O-])cnc2c1,6.1,OWUQUQCSBQATFQ-UHFFFAOYSA-M,,,,Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)[O-])cnc2c1,
+[O][=C][Branch1][C][O-1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][=N][O][C][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch2][#Branch2][#Branch2][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Branch2][#Branch2][O][C][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch2][=Branch1][Branch1][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring2][Branch1][O][C][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][Ring1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][Ring2][P][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring2][#Branch1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=C([O-])C1OC(O)C(OS(=O)(=O)[O-])C(O)C1OC1OC(COS(=O)(=O)[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)[O-])C(OC5OC(COS(=O)(=O)[O-])C(O)C(O)C5NS(=O)(=O)[O-])C(O)C4OS(=O)(=O)[O-])C(O)C3NS(=O)(=O)[O-])C(O)C2OS(=O)(=O)[O-])C(O)C1NS(=O)(=O)[O-],6.1,GMNIHVCACALUQX-UHFFFAOYSA-B,,,,O=C([O-])C1OC(O)C(OS(=O)(=O)[O-])C(O)C1OC1OC(COS(=O)(=O)[O-])C(OC2OC(C(=O)[O-])C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)[O-])C(OC5OC(COS(=O)(=O)[O-])C(O)C(O)C5NS(=O)(=O)[O-])C(O)C4OS(=O)(=O)[O-])C(O)C3NS(=O)(=O)[O-])C(O)C2OS(=O)(=O)[O-])C(O)C1NS(=O)(=O)[O-],
+[C][C][Branch1][C][C][N][N][=C][Branch2][Ring1][#C][C][=C][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][=N],CC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21,6.1,MGARWHQGMCYTAL-UHFFFAOYSA-N,,,CHEMBL2078817,,
+[C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C,6.1,SZJONQRRCKTKRF-UHFFFAOYSA-P,,,,CC(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C,
+[C][O][C][=N][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][N][=C][Ring1][N][C],COc1nc2nc(N)nc(N)c2nc1C,6.1,PBUUVJRZGWWXQU-UHFFFAOYSA-N,,,CHEMBL2165173,,364795.0
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)[O-],6.1,ROHFNLRQFUQHCH-UHFFFAOYSA-N,5255803.0,"This molecule is a natural product found in Populus tremula, Synechocystis, and other organisms with data available.",CHEMBL46575,,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)[O-],6.1,ROHFNLRQFUQHCH-UHFFFAOYSA-N,5255803.0,"This molecule is a natural product found in Populus tremula, Synechocystis, and other organisms with data available.",CHEMBL46575,,
+[C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][O][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],CCCC(=O)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1,6.1,KWWYOIOTRAVAHK-UHFFFAOYSA-N,,,CHEMBL2349462,,382561.0
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],O=c1cc(-c2ccc(O)cc2)oc2ccccc12,6.1,SHGLJXBLXNNCTE-UHFFFAOYSA-N,,,CHEMBL327209,,51335.0
+[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C],Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1,6.1,SEZPRMPVJMVCBV-UHFFFAOYSA-N,,,CHEMBL1371684,,253775.0
+[C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)[O-],6.1,CROGZGMFNOGZQD-UHFFFAOYSA-Q,,,,CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C([NH3+])CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1,6.1,PGHJYUATTUXMSH-UHFFFAOYSA-N,,,CHEMBL3359688,,433182.0
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][N][Ring1][P][C],Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C,6.11,IRKPNOLLMNHSOU-UHFFFAOYSA-O,,,,Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C,
+[O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][Ring2][Ring1][Ring2],O=C1c2c(O)cccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21,6.11,RIYCICFDXLNQPV-UHFFFAOYSA-N,,,CHEMBL574060,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][=C][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][Ring2][Ring1][#Branch2][O],COc1ccccc1-c1cc(C(CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O,6.11,HVNXYZZCSQONQC-UHFFFAOYSA-M,,,,COc1ccccc1-c1cc(C(CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O,
+[C][C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)CC)C(C)O)C(C)CC,6.11,WWRSSBQIWZMISR-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)CC)C(C)O)C(C)CC,
+[C][=C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][N][=O],C=CCC(NC(=O)C(O)CC(=O)OCC)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O,6.11,ZPQHLTRUUXVSLS-UHFFFAOYSA-O,,,,C=CCC(NC(=O)C(O)CC(=O)OCC)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O,
+[O][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][Ring1][Branch2],O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,6.11,IKMDFBPHZNJCSN-UHFFFAOYSA-N,5281672.0,"This molecule is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants. It has a role as a cyclooxygenase 1 inhibitor, an antineoplastic agent, an antioxidant, a plant metabolite, a food component, a hypoglycemic agent and a geroprotector. It is a hexahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a myricetin(1-).",CHEMBL164,,
+[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)C1C[NH2+]CC1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl,6.11,LCDFLCDWPLFFSC-UHFFFAOYSA-O,,,,O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)C1C[NH2+]CC1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl,
+[N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][N][=C][Branch1][Ring1][C][O][C][N][Ring1][O],Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2,6.11,CQQNNQTXUGLUEV-UHFFFAOYSA-N,135398568.0,"This molecule is a dihydropterin that is 7,8-dihydropteridin-4-ol substituted at positions 2 and 6 by amino and hydroxymethyl groups respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one.",CHEMBL1233322,,
+[O][=C][Branch2][Ring2][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C(NC1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1ccncc1,6.11,NEEVLWIWDHBTEB-UHFFFAOYSA-N,11978672.0,"cid is 11978672,compound_name is N-[4-(3H-Imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]-4-pyridinecarboxamide,cid_paras is 11978672,Molecular_Weight is 403.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 403.14331018,Monoisotopic_Mass is 403.14331018,Topological_Polar_Surface_Area is 83.6,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 652,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1917727,,339211.0
+[C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][Branch1][C][C][C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][Branch1][C][O][C][=C][N][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Branch1][P][=O],COC(c1ccccc1)C1NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c2cn(C(C)(C)C(C)O)c3ccccc23)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC1=O,6.11,MWSOAEPLDKLBNL-UHFFFAOYSA-N,,,,COC(c1ccccc1)C1NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c2cn(C(C)(C)C(C)O)c3ccccc23)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC1=O,
+[C][C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][N][=C][Ring1][N][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],CC(Oc1cc(-c2cnn(C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,6.11,HFWGLLLEYWODRG-UHFFFAOYSA-N,,,CHEMBL1824894,,334352.0
+[C][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-],6.11,UXIVWMINNPGARX-UHFFFAOYSA-M,,,,Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-],
+[O][=C][Branch2][Ring1][O][C][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][NH1][Ring1][=C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C(CCc1cc(C(=O)c2cccc(F)c2)c[nH]1)CC(O)C(=O)[O-],6.11,DNYXCCOIBSCLBL-UHFFFAOYSA-M,,,,O=C(CCc1cc(C(=O)c2cccc(F)c2)c[nH]1)CC(O)C(=O)[O-],
+[C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][=Branch1][C][=NH2+1][N][Ring2][Ring1][=N],CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CC(C(F)(F)F)OC(=[NH2+])N1,6.11,MELQHVBGGSKVJQ-UHFFFAOYSA-O,,,,CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CC(C(F)(F)F)OC(=[NH2+])N1,
+[C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][#C],Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccnc3)cc2)cc1,6.11,JMQOIKOCLOMDPW-UHFFFAOYSA-N,,,CHEMBL2425156,,392572.0
+[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C],COc1cc(Cl)c(C#N)cc1C(=O)NCC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1,6.11,LTVIGJUDBNCHPV-UHFFFAOYSA-O,,,,COc1cc(Cl)c(C#N)cc1C(=O)NCC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1,
+[C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch2][Branch1][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Ring2][Ring2][C][Branch1][C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][#C][O][Ring2][Ring1][=C][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring2][Ring2][=N],C=CCOC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(O)C(O)C(C(O)COC3(C(=O)[O-])CC(O)C(O)C(C(O)CO)O3)O2)C(O)C(C(O)CO)O1,6.11,SHRGTIVLJDYHDH-UHFFFAOYSA-K,,,,C=CCOC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(O)C(O)C(C(O)COC3(C(=O)[O-])CC(O)C(O)C(C(O)CO)O3)O2)C(O)C(C(O)CO)O1,
+[C][NH2+1][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],C[NH2+]CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,6.11,RTHCYVBBDHJXIQ-UHFFFAOYSA-O,15940193.0,"cid is 15940193,compound_name is Methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium,cid_paras is 15940193,Molecular_Weight is 310.33,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 310.14187372,Monoisotopic_Mass is 310.14187372,Topological_Polar_Surface_Area is 25.8,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 1,Complexity is 308,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C[NH2+]CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,
+[C][S][C][C][C][Branch2][=Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][=O][C][Branch1][C][C][C],CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C(=O)NCC=O)C(C)C,6.12,QJSRDAJSWHBFCF-UHFFFAOYSA-N,,,,CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C(=O)NCC=O)C(C)C,
+[C][S][C][C][O][C][Branch1][P][N][C][=C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],CSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O,6.12,WBPLMFVTQMIPLW-UHFFFAOYSA-N,,,,CSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,6.12,GAVRMVQHHVMXFD-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,
+[C][NH1+1][Branch1][C][C][C][C][C][C][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][O][Ring2][Ring1][#C],C[NH+](C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,6.12,ZCBUQCWBWNUWSU-UHFFFAOYSA-O,,,,C[NH+](C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,6.12,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[C][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(C)O,6.12,GSMOAMUSIWCLBR-UHFFFAOYSA-S,,,,CC(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(C)O,
+[NH3+1][C][Branch2][Ring1][#C][C][C][=C][Branch2][Ring1][Ring1][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][O][NH1][C][Ring1][P][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c(-c2nnn(Cc3ccccc3)n2)o[nH]c1=O)C(=O)[O-],6.12,ZNMNDDBPIVAUGG-UHFFFAOYSA-N,,,CHEMBL388746,,140785.0
+[N][C][C][=C][N][Branch2][Ring1][Ring1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F][C][=Branch1][C][=O][N][=Ring1][P],Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,6.12,SDUQYLNIPVEERB-UHFFFAOYSA-N,3461.0,"This molecule is a pyrimidine 2'-deoxyribonucleoside., This molecule is a natural product found in Beta vulgaris with data available.",CHEMBL264883,,
+[O][C][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1[NH2+]C(CO)C(O)C(O)C1O,6.12,CLVUFWXGNIFGNC-UHFFFAOYSA-O,,,,OCC1[NH2+]C(CO)C(O)C(O)C1O,
+[C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][Branch1][C][C][Branch1][C][C][C],COC(C(=O)NC1Cc2ccccc2C1)C(O)C(O)C(O)C=CC(C)(C)C,6.12,XTHOIFAGDPGJPZ-UHFFFAOYSA-N,,,,COC(C(=O)NC1Cc2ccccc2C1)C(O)C(O)C(O)C=CC(C)(C)C,
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O],OCC1C[NH2+]CC(O)C1O,6.12,QPYJXFZUIJOGNX-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1O,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N][=O],O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,6.12,FCDLCPWAQCPTKC-UHFFFAOYSA-M,,,,O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,
+[C][C][NH1+1][C][C][C][Branch2][Branch1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch2][Ring1][=N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][Ring2][Ring2][Ring1],CC[NH+]1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1,6.12,LETIJBVXDGOQFG-UHFFFAOYSA-O,,,,CC[NH+]1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1,
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC1OC(CO)C(O)C(O)C1SC1OC(CO)C(O)C(O)C1O,6.12,WAYOKHSZGNFKSX-UHFFFAOYSA-N,,,,COC1OC(CO)C(O)C(O)C1SC1OC(CO)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][=Branch1][=Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][C][O][C][C][Branch1][Ring1][C][O][NH2+1][C][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring2][Ring1][#Branch1][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring2][Ring2][Branch1][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring2][S][O],CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)[NH2+]CC(O)C4O)C(NC(C)=O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O,6.12,IYTCJWZQAYYJDF-UHFFFAOYSA-O,,,,CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)[NH2+]CC(O)C4O)C(NC(C)=O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O,
+[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][O][NH1][Ring1][=Branch1][=N][Ring2][Ring1][O],CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc(=O)o[nH]2)=N1,6.12,XREOSEVJCQGCHE-UHFFFAOYSA-N,,,,CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc(=O)o[nH]2)=N1,
+[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OC1C(O)C(O)C(O)C(O)C1O,6.12,CDAISMWEOUEBRE-UHFFFAOYSA-N,892.0,"This molecule is an inositol having myo- configuration. It has a role as a member of compatible osmolytes, a nutrient, an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.",,OC1C(O)C(O)C(O)C(O)C1O,
+[C][C][=Branch1][=C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O-1][C][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],CC(=CC=CC(C)=CC(=O)[O-])C=C1CCCc2ccccc21,6.12,PPGNMFUMZSAZCW-UHFFFAOYSA-M,,,,CC(=CC=CC(C)=CC(=O)[O-])C=C1CCCc2ccccc21,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][P][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],Cc1cccc2c1CCN(C(=O)C1CCCCC1C(=O)[O-])C2CN1Cc2ccccc2C1=O,6.12,YTUXAQFRBNUADX-UHFFFAOYSA-M,,,,Cc1cccc2c1CCN(C(=O)C1CCCCC1C(=O)[O-])C2CN1Cc2ccccc2C1=O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Branch2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CO)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,6.12,AEOWVFCROIXFNT-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CO)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][NH1+1][C][C][N][Branch2][Ring1][#Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O],CS(=O)(=O)c1ccc(C[NH+]2CCN(c3cn[nH]c3-c3cc(Cl)c(O)cc3O)CC2)cc1,6.13,BDFJIEMVNDLSTB-UHFFFAOYSA-O,,,,CS(=O)(=O)c1ccc(C[NH+]2CCN(c3cn[nH]c3-c3cc(Cl)c(O)cc3O)CC2)cc1,
+[C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1],Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,6.13,GPSZYOIFQZPWEJ-UHFFFAOYSA-N,6420138.0,"This molecule is a novel anticancer compound with a unique target profile involving both cell cycle and angiogenesis inhibition mechanisms. In preclinical studies, This molecule has demonstrated antitumor activity in both solid tumors and hematological cancers.  Cyclacel's small molecule investigational drug, This molecule, is the third orally-available Cyclacel drug to enter development, which demonstrated anticancer activity with a mechanism consistent with inhibition of Aurora kinase.",CHEMBL482967,,190181.0
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][P][C][C][Branch1][C][NH3+1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][S][O],Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,6.13,LMXOHSDXUQEUSF-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][C][O][C][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][Ring2][C][C][=Branch1][C][=O][O-1],CCOC(Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1C)C(=O)[O-],6.13,OTUKSARQRIIQDU-UHFFFAOYSA-M,,,,CCOC(Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1C)C(=O)[O-],
+[O][=C][C][=Branch1][Ring1][=N][O][C][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1],O=C1C(=NO)c2c(C=Cc3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2,6.13,DDHASJXGNUWZTM-UHFFFAOYSA-N,,,,O=C1C(=NO)c2c(C=Cc3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2,
+[C][C][S][C][C][=N][C][=N][C][Branch2][Ring2][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N],CC1SCc2ncnc(N3CCN(C(=O)C([NH3+])Cc4c[nH]c5ccccc45)CC3)c21,6.13,JGLUXTFIRPYAQV-UHFFFAOYSA-O,,,,CC1SCc2ncnc(N3CCN(C(=O)C([NH3+])Cc4c[nH]c5ccccc45)CC3)c21,
+[C][N][C][=N][C][=C][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][C][Branch1][N][C][C][NH2+1][C][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1],CNc1nc2cc3c(=O)[nH]cnc3c(CC[NH2+]CC3CCCC3)c2[nH]1,6.13,IEHXPXUWCFKZTR-UHFFFAOYSA-O,,,,CNc1nc2cc3c(=O)[nH]cnc3c(CC[NH2+]CC3CCCC3)c2[nH]1,
+[N][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,6.13,AYZRKFOEZQBUEA-UHFFFAOYSA-N,135398514.0,"This molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by amino, (4-hydroxyphenyl)diazenyl, and amino groups at positions 3, 4 and 5, respectively. It is a CDK9 inhibitor (IC50 = 0.35 muM) with 38-fold selectivity for CDK9/cyclin T over other CDK/cyclin complexes. It has a role as an angiogenesis inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of phenols, an aromatic amine and a monoazo compound.",,Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,
+[N][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][=O][=C][Ring2][Ring1][Ring2],Nc1ccc(CC(=O)OCCc2ccccc2)c(C=O)c1,6.13,VKURJRUODVXQJZ-UHFFFAOYSA-N,,,,Nc1ccc(CC(=O)OCCc2ccccc2)c(C=O)c1,
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][=C][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C][C][F],COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF,6.13,ZWMGIFUNVAXYGP-UHFFFAOYSA-N,,,CHEMBL2426582,,393123.0
+[C][C][C][C][S][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][O][O][C][C][Branch1][C][C][Branch1][C][C][O][=C][Ring1][=C][=N][C][=Ring2][Ring1][Ring1][C][S][C][=C][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2],CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1,6.13,VSEGZQPURWAQMY-UHFFFAOYSA-N,,,CHEMBL3358092,,432501.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][S][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1],NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1,6.14,VPOGRVWIIVMWRI-UHFFFAOYSA-N,23586146.0,"cid is 23586146,compound_name is 4-{[5-(Cyclohexylamino)[1,2,4]triazolo[1,5-A]pyrimidin-7-YL]amino}benzenesulfonamide,cid_paras is 23586146,Molecular_Weight is 387.5,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 387.14774411,Monoisotopic_Mass is 387.14774411,Topological_Polar_Surface_Area is 136,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 585.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL203569,,
+[NH3+1][C][Branch2][Ring1][Ring1][C][C][S][C][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][O-1],[NH3+]C(CCSCC(O)C(O)C(=O)NO)C(=O)[O-],6.14,PWFBZASPUNGGAM-UHFFFAOYSA-N,,,,[NH3+]C(CCSCC(O)C(O)C(=O)NO)C(=O)[O-],
+[O][C][C][O][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch1][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][Ring2][Ring2][Branch2][C][Branch1][C][O][C][Ring2][Ring2][=Branch2][O][C][Branch1][C][O][C][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring2][Branch1][O][O],OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,6.14,HFHDHCJBZVLPGP-UHFFFAOYSA-N,,,,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,
+[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][N][C][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][P][O][C][O][Ring1][=Branch2],COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1=C2)OCO4,6.14,FZAGOOYMTPGPGF-UHFFFAOYSA-N,10217.0,"This molecule is an alkaloid., This molecule is a natural product found in Thalictrum foliolosum, Berberis vulgaris, and other organisms with data available.",CHEMBL11848,,
+[C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][=C][C][Branch1][=Branch2][N][C][=N][C][=N][NH1][Ring1][Branch1][=N][C][=N][Ring1][N][S][Ring2][Ring1][Ring2][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][P],Cc1cc(NC(=O)Nc2ncc(CCNc3cc(Nc4ncn[nH]4)ncn3)s2)c(C(F)(F)F)o1,6.14,KNTGXMNWVXZIMW-UHFFFAOYSA-N,,,CHEMBL1092830,,
+[C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][Ring1][#Branch2],CC(C)C1=CC(=O)C(=O)C(O)C=C1,6.14,KKWKCSUTNGCAIC-UHFFFAOYSA-N,,,,CC(C)C1=CC(=O)C(=O)C(O)C=C1,
+[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NCc1cccs1)C(O)C(O)C(=O)N1CCCC1c1ccccc1,6.14,IJWSOCHVNGQZGZ-UHFFFAOYSA-N,,,,O=C(NCc1cccs1)C(O)C(O)C(=O)N1CCCC1c1ccccc1,
+[C][O][C][=C][C][=C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][Ring2],COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccccc2)cc1,6.14,BJWZXDNEKWSGQH-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccccc2)cc1,
+[C][O][C][=C][C][=C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][Ring2],COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccccc2)cc1,6.14,BJWZXDNEKWSGQH-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccccc2)cc1,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=O][C][C][Branch1][C][C][C],CC(=O)NC(Cc1cccnc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)NC(CCC(C)C)C(=O)NC(CC(=O)[O-])C(C)=O)CC(C)C,6.14,PLNOIGJLBMSPEL-UHFFFAOYSA-L,,,,CC(=O)NC(Cc1cccnc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)NC(CCC(C)C)C(=O)NC(CC(=O)[O-])C(C)=O)CC(C)C,
+[N][#C][C][=C][C][=C][C][Branch1][#C][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][=C],N#Cc1cccc(-c2c[nH]c(=O)c(O)c2)c1,6.14,IRHCHFJUGCVFNF-UHFFFAOYSA-N,,,,N#Cc1cccc(-c2c[nH]c(=O)c(O)c2)c1,
+[C][O][C][=C][C][Branch2][Ring1][Ring1][O][C][C][#C][C][=C][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][C][NH1+1][C][C][NH2+1][C][C][Ring1][=Branch1],COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]1CC[NH2+]CC1,6.14,SSBLXEABMBMHKV-UHFFFAOYSA-P,,,,COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]1CC[NH2+]CC1,
+[C][C][C][C][C][C][C][C][C][C][C][=O],CCCCCCCCCCC=O,6.15,KMPQYAYAQWNLME-UHFFFAOYSA-N,8186.0,"This molecule is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as an antimycobacterial drug, a volatile oil component and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.",CHEMBL1236576,,
+[C][S][C][C][C][Branch2][#Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C([NH3+])C(C)O)C(C)O)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],6.15,IAUJLKPMNWMTCC-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C([NH3+])C(C)O)C(C)O)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-],
+[C][C][C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][C][=O],CCCc1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O,6.15,BNZHKKGOSYAQSW-UHFFFAOYSA-N,,,CHEMBL187718,,
+[O][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring2][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3cccc1c23,6.15,HCQHFJBXXMFZHF-UHFFFAOYSA-N,,,CHEMBL67116,,36022.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][O][C][=C][C][Ring1][#Branch2][Ring1][#Branch1][C][C][N+1][Branch1][C][C][=C][Ring1][S],COc1ccc2c3c1OC1CC(O)C=CC31CC[N+](C)=C2,6.15,RKYCDHLWOSUDFI-UHFFFAOYSA-N,,,,COc1ccc2c3c1OC1CC(O)C=CC31CC[N+](C)=C2,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][O][C][=C][C][Ring1][#Branch2][Ring1][#Branch1][C][C][N+1][Branch1][C][C][=C][Ring1][S],COc1ccc2c3c1OC1CC(O)C=CC31CC[N+](C)=C2,6.15,RKYCDHLWOSUDFI-UHFFFAOYSA-N,,,,COc1ccc2c3c1OC1CC(O)C=CC31CC[N+](C)=C2,
+[O][C][C][O][C][Branch2][Branch1][#C][O][C][C][Branch2][Ring2][#Branch2][O][C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O],OCC1OC(OC2C(OC3C(OC4C(O)C(O)OC(CO)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,6.15,UZWXUGRXLQVMOY-UHFFFAOYSA-N,,,,OCC1OC(OC2C(OC3C(OC4C(O)C(O)OC(CO)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,
+[O][=S][=Branch1][C][=O][Branch2][Ring2][C][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cc(Cl)ccc1Cl,6.15,KDKVLAFZMJRTEA-UHFFFAOYSA-N,,,CHEMBL371915,,121035.0
+[C][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][=C][Ring2][Ring2][Branch1],Cc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2=Cc3ccccc3Oc3ccccc32)c1,6.15,BNWZCXDHHPBQOX-UHFFFAOYSA-O,,,,Cc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2=Cc3ccccc3Oc3ccccc32)c1,
+[N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][=C][Ring1][N][C][=N][N][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Nc1c(C(=O)c2cccc(OCC(O)CO)c2)cnn1-c1ccc(F)cc1,6.15,IJDQETGUEUJVTB-UHFFFAOYSA-N,,,,Nc1c(C(=O)c2cccc(OCC(O)CO)c2)cnn1-c1ccc(F)cc1,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][Ring1][P],CN(C)c1ccc(C2Sc3cc(O)ccc3N2C)cc1,6.15,INEFMGOGUDOFHV-UHFFFAOYSA-N,,,,CN(C)c1ccc(C2Sc3cc(O)ccc3N2C)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Branch2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])C(C)O)C(C)C)C(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)[O-],6.15,GVDPPIUJAPPYLX-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])C(C)O)C(C)C)C(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)[O-],
+[C][NH1+1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][CH0][S][C][C][O][C][C][O][C][Ring1][=Branch2][Ring1][=Branch1][=C][N][=C][Ring1][#C][N],C[NH+](C)CCNC(=O)c1cc([C]2SCC3OCCOC23)cnc1N,6.15,ZXRZDTSHXOCVSC-UHFFFAOYSA-O,,,,C[NH+](C)CCNC(=O)c1cc([C]2SCC3OCCOC23)cnc1N,
+[C][C][=C][C][Branch2][Branch1][Branch2][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][N][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2][=C][C][=N][Ring2][Ring2][=Branch1],Cc1cc(CNC(=O)c2nn(C)c3c2ccc2cnc(Nc4ccc(N5CC[N+](C)CC5)cc4)nc23)ccn1,6.15,VHDACKRUQHYDDC-UHFFFAOYSA-N,,,,Cc1cc(CNC(=O)c2nn(C)c3c2ccc2cnc(Nc4ccc(N5CC[N+](C)CC5)cc4)nc23)ccn1,
+[O][C][C][O][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch2][=Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch1][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][Ring2][Ring2][#C][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring2][Branch1][O][O][C][Branch1][C][O][C][Ring2][=Branch1][=Branch1][O],OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,6.15,WHGYBXFWUBPSRW-UHFFFAOYSA-N,320761.0,This molecule is a natural product found in Taxus cuspidata with data available.,,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)[O-],6.15,RPDLSOHRMFBPPK-UHFFFAOYSA-T,,,,CSCCC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccccc1,6.15,UHOVQNZJYSORNB-UHFFFAOYSA-N,241.0,"This molecule is a colorless liquid with a sweet odor. It evaporates into the air very quickly and dissolves slightly in water. It is highly flammable and is formed from both natural processes and human activities. This molecule is widely used in the United States; it ranks in the top 20 chemicals for production volume. Some industries use benzene to make other chemicals which are used to make plastics, resins, and nylon and synthetic fibers. This molecule is also used to make some types of rubbers, lubricants, dyes, detergents, drugs, and pesticides. Natural sources of benzene include volcanoes and forest fires. This molecule is also a natural part of crude oil, gasoline, and cigarette smoke., This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point less than 0 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. This molecule is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes., This molecule is found in the air from emissions from burning coal and oil, gasoline service stations, and motor vehicle exhaust. Acute (short-term) inhalation exposure of humans to benzene may cause drowsiness, dizziness, headaches, as well as eye, skin, and respiratory tract irritation, and, at high levels, unconsciousness. Chronic (long-term) inhalation exposure has caused various disorders in the blood, including reduced numbers of red blood cells and aplastic anemia, in occupational settings. Reproductive effects have been reported for women exposed by inhalation to high levels, and adverse effects on the developing fetus have been observed in animal tests. Increased incidence of leukemia (cancer of the tissues that form white blood cells) have been observed in humans occupationally exposed to benzene. EPA has classified benzene as known human carcinogen for all routes of exposure., This molecule is a clear, colorless, highly flammable and volatile, liquid aromatic hydrocarbon with a gasoline-like odor. This molecule is found in crude oils and as a by-product of oil-refining processes. In industry benzene is used as a solvent, as a chemical intermediate, and is used in the synthesis of numerous chemicals. Exposure to this substance causes neurological symptoms and affects the bone marrow causing aplastic anemia, excessive bleeding and damage to the immune system. This molecule is a known human carcinogen and is linked to an increased risk of developing lymphatic and hematopoietic cancers, acute myelogenous leukemia, as well as chronic lymphocytic leukemia. (NCI05), This molecule is a natural product found in Swertia japonica, Juglans nigra, and other organisms with data available., This molecule is a toxic, volatile, flammable liquid hydrocarbon biproduct of coal distillation. Chronic benzene exposure produces hematotoxicity, bone marrow dysplasia (Displasia is a pre-neoplastic or pre-cancerous change). (A7669). It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. This molecule causes central nervous system damage acutely and is carcinogenic. It was formerly used as parasiticide.",CHEMBL277500,,5806.0
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=NH2+1][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][S],CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(N)=[NH2+])cc2)cc1,6.15,MIEKBLPHNQZVQQ-UHFFFAOYSA-O,,,,CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(N)=[NH2+])cc2)cc1,
+[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][O][Ring1][#Branch1],COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3,6.15,ALZAZMCIBRHMFF-UHFFFAOYSA-N,485077.0,This molecule is a benzophenanthridine alkaloid.,CHEMBL400359,,157887.0
+[F][C][=C][C][=C][C][Branch2][Ring1][=N][C][O][C][=C][C][=C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P][Cl][=C][Ring2][Ring1][#Branch2],Fc1cccc(COc2ccc(Nc3ncnc4ccccc34)cc2Cl)c1,6.15,WSCIAEIHLKCXIK-UHFFFAOYSA-N,,,CHEMBL3736478,,
+[C][C][C][C][Branch1][C][C][=O],CCCC(C)=O,6.15,XNLICIUVMPYHGG-UHFFFAOYSA-N,7895.0,"This molecule appears as a clear colorless liquid with the odor of fingernail polish. Flash point 45 °F. Less dense than water and soluble in water. Hence floats on water. Density 0.809 g / cm3. Vapors heavier than air., This molecule is a pentanone carrying an oxo substituent at position 2. It has a role as a plant metabolite. It is a methyl ketone and a pentanone., This molecule is a natural product found in Vitis rotundifolia, Aloe africana, and other organisms with data available.",CHEMBL45345,,
+[C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][C][Ring1][#C],C[NH+](C)CC(=O)NC1CCC2[NH2+]C(O)C3CCCCC3C2C1,6.15,OGQRRFAUNMENHU-UHFFFAOYSA-P,,,,C[NH+](C)CC(=O)NC1CCC2[NH2+]C(O)C3CCCCC3C2C1,
+[C][O][C][=C][C][=N][C][Branch1][=N][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][=N][C][Branch2][Ring1][Branch1][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][O][C],COc1cc2nc(N3CCC[NH+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,6.15,OSXFATOLZGZLSK-UHFFFAOYSA-P,,,,COc1cc2nc(N3CCC[NH+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,
+[C][C][Branch1][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])C(C)O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)[O-],6.15,XAABSIGGXGSCKO-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C([NH3+])C(C)O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CO)C(=O)[O-])C(C)O,6.15,WZOFFZDAJXAESS-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CO)C(=O)[O-])C(C)O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][P][C][C][Branch1][C][NH3+1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][S][O],Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,6.15,LMXOHSDXUQEUSF-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2],CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,6.15,VEORPZCZECFIRK-UHFFFAOYSA-N,6618.0,"This molecule is a white powder. A monomer for flame-retardant epoxy, polyester and polycarboante resins.",CHEMBL184450,,111800.0
+[C][S][C][C][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCSC)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O,6.15,PYWSAHSYKGZTHP-UHFFFAOYSA-P,,,,CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCSC)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,6.15,XTLJLDHCZVHKCI-UHFFFAOYSA-K,,,,CC(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,6.15,XTLJLDHCZVHKCI-UHFFFAOYSA-K,,,,CC(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],Cc1[nH]c2ccccc2c1C[NH+]1CCN(c2ccccn2)CC1,6.15,ZAXKSLQZANTESC-UHFFFAOYSA-O,,,,Cc1[nH]c2ccccc2c1C[NH+]1CCN(c2ccccn2)CC1,
+[C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1],CNC(=O)C(Cc1ccccc1)NC(=O)Nc1nnc(S)s1,6.15,RKWXKADYTDWZIJ-UHFFFAOYSA-N,,,,CNC(=O)C(Cc1ccccc1)NC(=O)Nc1nnc(S)s1,
+[C][C][Branch1][S][C][C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][=O][C][O][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(CCCCC(O)C(C=O)CO)CC(C)CC(C)CC(=O)[O-],6.15,IXYKBBOQNSGWJZ-UHFFFAOYSA-M,,,,CC(CCCCC(O)C(C=O)CO)CC(C)CC(C)CC(=O)[O-],
+[C][N+1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N],C[N+](C)CCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1,6.15,WVBSXEYZHGZSSA-UHFFFAOYSA-N,,,,C[N+](C)CCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1,
+[C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(N)=O)C(C)C)C(C)C,6.15,OODOLZDOWWYMKJ-UHFFFAOYSA-N,,,,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(N)=O)C(C)C)C(C)C,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][C][C][O][C][C][Ring1][=Branch1],Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1,6.15,AUMDBEHGJRZSOO-UHFFFAOYSA-N,53472153.0,"This molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidin-4-amine which is substituted at positions 1 and 3 by tetrahydro-2H-pyran-4-yl and (m-chlorophenoxy)methyl groups, respectively. It is a selective inhibitor of the epsilon isoform of casein kinase 1 (CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of monochlorobenzenes, an aromatic ether and a member of oxanes.",CHEMBL2069623,,356856.0
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],O=c1cc(-c2ccc(F)cc2)oc2ccccc12,6.15,ZHXIMGYEMBZGOI-UHFFFAOYSA-N,,,CHEMBL53738,,28243.0
+[O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2],O=S(=O)(c1ccc(O)cc1O)n1cc2ccccc2c1,6.15,UIMJWCYZBFRASI-UHFFFAOYSA-N,,,,O=S(=O)(c1ccc(O)cc1O)n1cc2ccccc2c1,
+[C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][P][C][NH2+1][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][P],Cc1cc(=O)oc2c(C[NH2+]C(CC(C)C)C(=O)[O-])c(O)ccc12,6.15,YPJLUCAXHFPZJD-UHFFFAOYSA-N,5466054.0,This molecule is a leucine derivative.,CHEMBL1988256,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1,6.15,CUWFEJVIZZQNCM-UHFFFAOYSA-N,,,CHEMBL3359693,,433187.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCCNC(=O)CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,6.15,TZHBXPAUBFNYTG-UHFFFAOYSA-K,,,,CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCCNC(=O)CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,6.15,AJWMXYPQOHMYTI-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][=C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring2][C],NC(=[NH2+])c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,6.16,XXTWZTPVNIYSJZ-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N],O=C([O-])c1ccc(-c2cc(Cl)ccc2Cl)o1,6.16,ATAZLMGGQQLRBC-UHFFFAOYSA-M,6931608.0,"cid is 6931608,compound_name is 5-(2,5-Dichlorophenyl)furan-2-carboxylate,cid_paras is 6931608,Molecular_Weight is 256.06,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 254.9615744,Monoisotopic_Mass is 254.9615744,Topological_Polar_Surface_Area is 53.3,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is -1,Complexity is 266,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc(-c2cc(Cl)ccc2Cl)o1,
+[C][C][C][C][C][C][C][N][Branch2][Ring1][O][C][C][C][=C][C][=C][Branch1][#C][O][C][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],CCCCCCCN(CCc1ccc(OC(C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1,6.16,QPKIEBNVIOELIR-UHFFFAOYSA-M,,,,CCCCCCCN(CCc1ccc(OC(C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC1c2ccccc2CC1O,6.16,KKTYZYHUPKXLPL-UHFFFAOYSA-N,155540162.0,"cid is 155540162,compound_name is (4S)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide,cid_paras is 155540162,Molecular_Weight is 631.8,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 10,Exact_Mass is 631.27160721,Monoisotopic_Mass is 631.27160721,Topological_Polar_Surface_Area is 154,""Unit"":""Ų"",Heavy_Atom_Count is 45,Formal_Charge is 0,Complexity is 1030,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC1c2ccccc2CC1O,
+[C][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3F)cc2c1,6.16,IZEKTGGQNDYMPR-UHFFFAOYSA-N,,,CHEMBL1236933,,229022.0
+[C][C][=C][C][=C][Branch2][Ring2][=C][C][=C][N][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][O][C][C][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring2][Ring1][O][C][=C][Ring2][Ring1][P][C],Cc1ccc(-c2cnc(Nc3ccc(OCCC[NH+]4CC[NH+](C)CC4)cc3)c(C(N)=O)n2)cc1C,6.16,SMJHCUSNBTWDKM-UHFFFAOYSA-P,,,,Cc1ccc(-c2cnc(Nc3ccc(OCCC[NH+]4CC[NH+](C)CC4)cc3)c(C(N)=O)n2)cc1C,
+[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][Ring2][Ring2][=C][=O][C][=Branch1][C][=O][N][C][Branch1][N][C][C][=Branch1][C][=O][O][C][Ring2][=Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Branch1][=Branch2],CCC(C)C(NC(C)=O)C(=O)NC(CO)C(=O)NC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC2CCCCNC(=O)CCC(C(=O)[O-])NC(=O)C3CCC(=O)OCC(NC(=O)C4CCCN4C(=O)C(Cc4ccc(O)cc4)NC2=O)C(=O)NC(CC(=O)OC1C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N3,6.16,KQNHUZAKTWQDDD-UHFFFAOYSA-N,,,,CCC(C)C(NC(C)=O)C(=O)NC(CO)C(=O)NC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC2CCCCNC(=O)CCC(C(=O)[O-])NC(=O)C3CCC(=O)OCC(NC(=O)C4CCCN4C(=O)C(Cc4ccc(O)cc4)NC2=O)C(=O)NC(CC(=O)OC1C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N3,
+[C][C][=N][C][=C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1],Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2s1,6.16,DZPJYJCYZZYODA-UHFFFAOYSA-N,,,CHEMBL4453729,,636016.0
+[C][NH1+1][C][C][C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=Ring1][=C][C][Ring2][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][=O],C[NH+]1CCc2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CC(C)(C)CC3=O,6.16,SMJJAAHWGIEVIU-UHFFFAOYSA-O,,,,C[NH+]1CCc2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CC(C)(C)CC3=O,
+[C][C][C][C][C][Branch2][N][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cccnc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cccnc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-],6.16,SWNWNMLFHUPUAY-UHFFFAOYSA-M,,,,CCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cccnc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cccnc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-],
+[O][=C][NH1][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],O=c1[nH]cnc2[nH]cnc12,6.17,FDGQSTZJBFJUBT-UHFFFAOYSA-N,135398638.0,This molecule is a purine and a reaction intermediate in the metabolism of adenosine and in the formation of nucleic acids by the salvage pathway.,CHEMBL1427,,
+[O][=C][Branch1][C][O-1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][C][=C][Ring2][Ring1][Ring1],O=C([O-])CCCNC(=O)c1ccc(C2CCC(c3ccccc3)CC2O)cc1,6.17,OBWILOKKNDYPLX-UHFFFAOYSA-M,,,,O=C([O-])CCCNC(=O)c1ccc(C2CCC(c3ccccc3)CC2O)cc1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][NH2+1][C][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)[NH2+]CC(=O)[O-],6.17,CDPROXZBMHOBTQ-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)[NH2+]CC(=O)[O-],
+[N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][=Branch1][C][Branch1][Ring1][C][O][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2],NC(=O)c1cn(C(CO)CCc2cccc3ccccc23)cn1,6.17,URGFTPMACWKJKU-UHFFFAOYSA-N,21733147.0,"cid is 21733147,compound_name is 1-[(2S)-1-hydroxy-4-naphthalen-1-ylbutan-2-yl]imidazole-4-carboxamide,cid_paras is 21733147,Molecular_Weight is 309.4,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 309.147726857,Monoisotopic_Mass is 309.147726857,Topological_Polar_Surface_Area is 81.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 404.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL327830,,52437.0
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(N)=O,6.17,FBVZNOUMPLEOOX-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(N)=O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)[O-])C(=O)[O-],6.17,AQBLFNDMSYEPGN-UHFFFAOYSA-J,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)[O-])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][Ring2][Branch1][#Branch1][=O],CC(=O)NC1CSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2cnc[nH]2)NC1=O,6.17,NHINYEQBWUVYNC-UHFFFAOYSA-N,,,,CC(=O)NC1CSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2cnc[nH]2)NC1=O,
+[C][C][C][=C][C][Branch2][Ring1][=C][C][=N][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Branch1][C][O][C][=C][Ring2][Ring1][Branch2][O],CCc1cc(-c2n[nH]c(C(=O)[O-])c2-c2ccc3c(c2)OCO3)c(O)cc1O,6.17,LCTWZJKHOGKNMX-UHFFFAOYSA-M,,,,CCc1cc(-c2n[nH]c(C(=O)[O-])c2-c2ccc3c(c2)OCO3)c(O)cc1O,
+[C][C][=N][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][S][Ring1][P][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][#C],Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1,6.17,IVTVGDXNLFLDRM-UHFFFAOYSA-L,,,,Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1],COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(=[NH2+])N3)c2)c1,6.17,LQOCXPOKEPYGTJ-UHFFFAOYSA-O,,,,COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(=[NH2+])N3)c2)c1,
+[O][=C][Branch2][Ring2][Ring1][C][C][C][Branch1][C][O][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C(CCC(O)(O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],6.17,YDVCMWDLPUDBQG-UHFFFAOYSA-M,,,,O=C(CCC(O)(O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][O][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1],COC(=O)c1sc(-c2cccs2)cc1NC(=O)CCC(=O)[O-],6.17,OOXNTNQHHKBNMZ-UHFFFAOYSA-M,6926967.0,"cid is 6926967,compound_name is 4-[(2-Methoxycarbonyl-5-thiophen-2-ylthiophen-3-yl)amino]-4-oxobutanoate,cid_paras is 6926967,Molecular_Weight is 338.4,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 338.01568983,Monoisotopic_Mass is 338.01568983,Topological_Polar_Surface_Area is 152,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is -1,Complexity is 439,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC(=O)c1sc(-c2cccs2)cc1NC(=O)CCC(=O)[O-],
+[O][=C][C][Branch1][C][Br][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=c1c(Br)c(OCc2ccccc2)ccn1Cc1ccccc1,6.17,VBZTXJCTVYBOKW-UHFFFAOYSA-N,,,CHEMBL1095447,,218993.0
+[N][C][=Branch1][C][=NH2+1][N][C][C][S][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCSC(CC(=O)[O-])C(=O)[O-],6.17,VKVCLXDFOQQABP-UHFFFAOYSA-M,,,,NC(=[NH2+])NCCSC(CC(=O)[O-])C(=O)[O-],
+[C][C][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][C][Ring1][=N][C][C][C][Branch1][C][C][C][Branch1][#Branch2][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][Ring1][#C][Ring1][O],CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(OS(N)(=O)=O)CCC12,6.17,LDOGEZTUWBORPG-UHFFFAOYSA-N,11583423.0,"cid is 11583423,compound_name is (9beta,13alpha,14beta,17alpha)-2-Ethylestra-1(10),2,4-Triene-3,17-Diyl Disulfamate,cid_paras is 11583423,Molecular_Weight is 458.6,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 458.15452903,Monoisotopic_Mass is 458.15452903,Topological_Polar_Surface_Area is 156,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 852,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(OS(N)(=O)=O)CCC12,
+[C][C][=C][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][Ring1][=C],Cc1cnc(Cl)c2c1[nH]c1ccc3cc(O)ccc3c12,6.17,WGZZCINOMPRGRY-UHFFFAOYSA-N,,,,Cc1cnc(Cl)c2c1[nH]c1ccc3cc(O)ccc3c12,
+[C][C][N][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][#Branch2],Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)c2cccc(N)c2C)cc1,6.17,AFUSGLDYQSDIEU-UHFFFAOYSA-N,,,,Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)c2cccc(N)c2C)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)CC(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(C)C(=O)NC(CCC(N)=O)CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])CC(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])CC(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)CC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],6.17,CEGARKFKZMOELM-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)CC(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(C)C(=O)NC(CCC(N)=O)CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])CC(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])CC(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)CC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[NH3+1][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1],[NH3+]CCCCCCCCCC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NCCC1CCCCC1,6.17,OVRFOVZVAWIPDE-UHFFFAOYSA-P,,,,[NH3+]CCCCCCCCCC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NCCC1CCCCC1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][N][C][=C][N][=C][Branch1][C][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring1][P][=C][Ring2][Ring1][#Branch1],CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)NCC3CC[NH2+]CC3)n2)c1,6.17,UCJDFWBCXROCMH-UHFFFAOYSA-O,,,,CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)NCC3CC[NH2+]CC3)n2)c1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],O=C([O-])c1ccc(O)c(O)c1,6.17,YQUVCSBJEUQKSH-UHFFFAOYSA-M,54675866.0,"This molecule is a dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions. It is functionally related to a benzoate. It is a conjugate base of a 3,4-dihydroxybenzoic acid.",,O=C([O-])c1ccc(O)c(O)c1,
+[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][#Branch2][Cl],Cc1nc(-c2ccccn2)nc(NCCNc2ccc(C(F)(F)F)cn2)c1Cl,6.17,RKRMHCLBTVBYAU-UHFFFAOYSA-N,,,CHEMBL2375628,,383938.0
+[C][C][C][C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][Ring2][Ring1][N],CC1CCC(C(=O)N(c2ccc(Oc3ccccc3)cc2C(=O)[O-])C(C)C)CC1,6.17,ICLINNCKFPTXOX-UHFFFAOYSA-M,,,,CC1CCC(C(=O)N(c2ccc(Oc3ccccc3)cc2C(=O)[O-])C(C)C)CC1,
+[C][C][C][C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][Ring2][Ring1][N],CC1CCC(C(=O)N(c2ccc(Oc3ccccc3)cc2C(=O)[O-])C(C)C)CC1,6.17,ICLINNCKFPTXOX-UHFFFAOYSA-M,,,,CC1CCC(C(=O)N(c2ccc(Oc3ccccc3)cc2C(=O)[O-])C(C)C)CC1,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,6.17,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O,6.17,FKTIHIMWJNORKN-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O,
+[N][C][=Branch1][C][=NH2+1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][C],NC(=[NH2+])NS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc32)cc1,6.18,DMCRNUMVSATRTP-UHFFFAOYSA-O,,,,NC(=[NH2+])NS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc32)cc1,
+[C][C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],CC(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],6.18,JQPDCKOQOOQUSC-UHFFFAOYSA-M,,,,CC(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[N][C][=N][C][=Branch2][Ring1][C][=C][C][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][Ring1][O][C][=Branch1][C][=O][N][Ring1][P],NC1=NC(=C2CCNC(=O)c3[nH]ccc32)C(=O)N1,6.18,JYRJOQGKGMHTOO-UHFFFAOYSA-N,135525717.0,"This molecule is a natural product found in Stylissa carteri, Stylissa massa, and Cymbastela cantharella with data available.",,NC1=NC(=C2CCNC(=O)c3[nH]ccc32)C(=O)N1,
+[C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1],C[NH+]1C2CCC1CC(OC(=O)c1c[nH]c3ncccc13)C2,6.18,WQGFCATXRXQKNB-UHFFFAOYSA-O,,,,C[NH+]1C2CCC1CC(OC(=O)c1c[nH]c3ncccc13)C2,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C],NS(=O)(=O)c1ccc(NC(=O)c2[nH]nc3ccccc23)cc1,6.18,MNHPHKFLWAPNOV-UHFFFAOYSA-N,,,CHEMBL455946,,
+[C][C][=C][C][Branch2][Ring2][S][N][C][=C][C][Branch1][N][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch1][S][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=N][Ring2][Ring1][#Branch2][=N][NH1][Ring2][Ring1][S],Cc1cc(Nc2cc(N3CC[N+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,6.18,BSZHAMGBQYJACP-UHFFFAOYSA-N,,,,Cc1cc(Nc2cc(N3CC[N+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)O,6.18,PIGXVSIFIWWFQY-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=O],CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(C)[NH3+])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C=O,6.18,DAQVTUNEICCNDD-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(C)[NH3+])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C=O,
+[C][C][Branch2][Ring1][Branch2][C][=C][C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][Branch1][C][C][C][=C][C][=Branch1][C][=O][O-1],CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)[O-],6.18,JLIDBLDQVAYHNE-UHFFFAOYSA-M,7251168.0,This molecule is an abscisic acid anion derived from (+)-abscisic acid. It is a 2-cis-abscisate and an apo carotenoid sesquiterpenoid. It is a conjugate base of a (+)-abscisic acid.,,CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)[O-],
+[O][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][O][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2],O=C1COc2ccc(C3=C(c4ccc(F)cc4F)C(=O)OC3)cc2N1,6.18,YDHMBCOVDPWSQA-UHFFFAOYSA-N,,,CHEMBL2419303,,391717.0
+[C][C][Branch1][C][C][C][C][Branch2][O][Ring1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][NH2+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH2+]C(C)O)C(C)O)C(C)C)C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(N)=O)C(C)C,6.18,PTLIKCBYVWAZBE-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH2+]C(C)O)C(C)O)C(C)C)C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(N)=O)C(C)C,
+[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][=Ring2][Ring1][Branch1],Cc1cc(C)n(C(=O)CCNc2ccc(S(N)(=O)=O)cc2)n1,6.18,SQGUOOCGLKRFBU-UHFFFAOYSA-N,,,,Cc1cc(C)n(C(=O)CCNc2ccc(S(N)(=O)=O)cc2)n1,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C,6.19,VSCYZYHIWGVIAK-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][O][C][=C][C][Ring1][#Branch2][Ring1][#Branch1][C][C][NH1+1][Branch1][C][C][C][Ring1][S],COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](C)C2,6.19,ASUTZQLVASHGKV-UHFFFAOYSA-O,,,,COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](C)C2,
+[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring2][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][NH3+1][C][C][Ring1][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring2][Branch2],CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(=O)CC[NH3+])CC2)c(C(C)C)c1,6.19,WATXEHGLYJKXOF-UHFFFAOYSA-P,,,,CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(=O)CC[NH3+])CC2)c(C(C)C)c1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],NS(=O)(=O)NC(Cc1ccccc1)C(=O)[O-],6.19,PHGMHLLGXKQIDY-UHFFFAOYSA-M,,,,NS(=O)(=O)NC(Cc1ccccc1)C(=O)[O-],
+[O][=C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2],O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1,6.19,ZLAKCKVFSRSENR-UHFFFAOYSA-N,,,CHEMBL270527,,
+[C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],COC1OC(C)C(O)C(O)C1O,6.19,OHWCAVRRXKJCRB-UHFFFAOYSA-N,242517.0,This molecule is a natural product found in Rhododendron japonicum with data available.,,COC1OC(C)C(O)C(O)C1O,
+[O][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2],O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,6.19,ARSRJFRKVXALTF-UHFFFAOYSA-N,5281701.0,"This molecule is flavone hydroxylated at positions 3', 4', 5, 5' and 7. It has a role as an antineoplastic agent and a metabolite. It is a conjugate acid of a tricetin(1-).",CHEMBL247484,,
+[NH3+1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring1][=N],[NH3+]NC(=O)c1cn2ccc3ccccc3c2n1,6.19,WSNWYZBDIKCPIG-UHFFFAOYSA-O,,,,[NH3+]NC(=O)c1cn2ccc3ccccc3c2n1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,6.19,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1,6.19,QTNUWEKKZHSUQO-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1,
+[O][=C][C][C][C][C][C][Branch1][Ring1][C][O][=C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch2],O=C1CCCCC(CO)=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1,6.19,WISZZFUXKQPVSB-UHFFFAOYSA-N,,,,O=C1CCCCC(CO)=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][C][=C][Branch2][Ring1][N][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=Ring1][S][C][C][C][C][Ring2][Ring1][Ring1],O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3,6.19,XAYKLHUEULGGGJ-UHFFFAOYSA-M,,,,O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3,
+[N][C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][N][C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1],Nc1nc(Nc2ccccc2)sc1C(O)c1cccnc1,6.19,WVJNLMMIPZIZRR-UHFFFAOYSA-N,,,,Nc1nc(Nc2ccccc2)sc1C(O)c1cccnc1,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][C][C],Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NN2C,6.19,UYIVCPRWMLOCSB-UHFFFAOYSA-N,20350618.0,"cid is 20350618,compound_name is 8-Chloro-1,4-Dimethyl-6-Phenyl-4h-[1,2,4]triazolo[4,3-A][1,3,4]benzotriazepine,cid_paras is 20350618,Molecular_Weight is 323.8,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 323.0937732,Monoisotopic_Mass is 323.0937732,Topological_Polar_Surface_Area is 46.3,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 464.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1958337,,345973.0
+[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2],O=C(NCCc1ccccc1)Nc1ccc2n[nH]cc2c1,6.19,XEZOXLSEWZHMQY-UHFFFAOYSA-N,,,CHEMBL2023154,,350770.0
+[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=C][F],COc1ccc(Nc2nc3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1F,6.19,KSDBWRGNYBMBEZ-UHFFFAOYSA-M,,,,COc1ccc(Nc2nc3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1F,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)[O-],6.19,OLSDEYBHQNCIGW-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)[O-],
+[C][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][S][Ring2][Ring1][#Branch2][=Branch1][C][=O][=O],CN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O,6.19,AVFJKWOKOZKXRX-UHFFFAOYSA-N,,,CHEMBL2333444,,379380.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S],CCN(CC)C(=S)S,6.19,LMBWSYZSUOEYSN-UHFFFAOYSA-N,8987.0,A chelating agent that has been used to mobilize toxic metals from the tissues of man and experimental animals. It is the main metabolite of DISULFIRAM.,CHEMBL961,,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N][C][Ring2][Ring1][N][=O],CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCN(C(=O)CC3CCCC3)C2)C1=O,6.19,ZROUWOKUKKGJPH-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCN(C(=O)CC3CCCC3)C2)C1=O,
+[C][C][O][C][=C][C][Branch2][Ring1][Ring1][O][C][C][#C][C][=C][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][C][NH3+1],CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+],6.19,LQPNDHUHBKXZAG-UHFFFAOYSA-O,,,,CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+],
+[C][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][NH2+1][C][C][Branch1][C][NH3+1][C][Branch1][C][N][=O][N][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][S+1][Branch1][C][C][C][=C][S][Ring1][=C][=C][S][Ring2][Ring1][Ring1][C][Branch1][C][C][O][C][Branch2][Ring2][=N][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Ring1][=N][O][C][=C][N][=C][NH1][Ring1][Branch1],Cc1c(N)nc(C(CC(N)=O)[NH2+]CC([NH3+])C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1,6.2,OYVAGSVQBOHSSS-UHFFFAOYSA-Q,,,,Cc1c(N)nc(C(CC(N)=O)[NH2+]CC([NH3+])C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1],NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1,6.2,AECPTICWHONWNW-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1,
+[C][O][C][=C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][C][NH2+1][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2],COc1ccc2ccc(C(N)=[NH2+])cc2c1C1C[NH2+]N(S(C)(=O)=O)C1,6.2,LVRBGUYDGUPEMQ-UHFFFAOYSA-P,,,,COc1ccc2ccc(C(N)=[NH2+])cc2c1C1C[NH2+]N(S(C)(=O)=O)C1,
+[C][C][Branch1][C][C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][C][=O],CC(C)c1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O,6.2,OQCFORGSZJSAEL-UHFFFAOYSA-N,,,CHEMBL190170,,
+[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][NH1][C][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][Ring1][P][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N],O=C(Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1,6.2,HIUFYIOMUILESI-UHFFFAOYSA-N,,,CHEMBL365776,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][N][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O],Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O,6.2,QFSMMXJBEBXTJP-UHFFFAOYSA-O,4747355.0,"cid is 4747355,compound_name is 7-Benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione,cid_paras is 4747355,Molecular_Weight is 355.4,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 355.18824900,Monoisotopic_Mass is 355.18824900,Topological_Polar_Surface_Area is 78.3,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 1,Complexity is 546,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O,
+[C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][N][=C][Branch2][Ring1][#C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][NH1][C][=Ring2][Ring1][=Branch1][Ring2][Ring2][Ring2],CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2nc(Cc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3)[nH]c21,6.2,OWJCXBGUTOMZTE-UHFFFAOYSA-N,,,CHEMBL245018,,143850.0
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][S],Oc1ccccc1S,6.2,VMKYTRPNOVFCGZ-UHFFFAOYSA-N,,,CHEMBL1233444,,
+[O][C][C][O][C][Branch2][Ring1][#Branch1][C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][O][Ring1][#C][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O],OCC1OC2(CC(c3ccc4ccccc4c3)=NO2)C(O)C(O)C1O,6.2,YKACTKXMYNIMHP-UHFFFAOYSA-N,,,,OCC1OC2(CC(c3ccc4ccccc4c3)=NO2)C(O)C(O)C1O,
+[C][C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch2][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2],CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1,6.2,MCPUZZJBAHRIPO-UHFFFAOYSA-N,16739244.0,"This molecule has been used in trials studying the treatment of HIV-1., This molecule is an aromatic ether., This molecule is a next-generation, pyrazole non-nucleoside reverse transcriptase inhibitor. This molecule retains activity against HIV viruses with mutations at position Y181, which confers resistance to efavirenz, etravirine, and nevirapine.",CHEMBL571987,,
+[C][C][=C][C][=C][Branch2][Ring2][O][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][N][=Ring1][=N][C][=C][Ring2][Ring1][S],Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(COc3cccnc3)[nH]n2)cc1,6.2,NJARPUHZDSAXPL-UHFFFAOYSA-N,,,CHEMBL1084269,,220523.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][P][O][Ring2][Ring1][Branch2],Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2,6.2,IKCMGTBANLMNNP-UHFFFAOYSA-N,,,CHEMBL1090121,,217959.0
+[C][S][C][C][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O],CSCCC(NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(N)=O,6.2,JEBKATXZBMTAEP-UHFFFAOYSA-Q,,,,CSCCC(NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(N)=O,
+[O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,6.2,XEFQLINVKFYRCS-UHFFFAOYSA-N,5564.0,"This molecule is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has a role as an antibacterial agent, a fungicide, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antimalarial, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a xenobiotic, a persistent organic pollutant and a drug allergen. It is a member of phenols, an aromatic ether, a dichlorobenzene and a member of monochlorobenzenes.",CHEMBL849,,
+[O][C][C][C][NH2+1][C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][C][O],OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O,6.2,BEXVSXHKIARRKH-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O,
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][C][=Branch1][C][=NH2+1][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],COc1ccc(C2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])c3nc(C)sc32)cc1,6.2,YQFNSFOVYAQJAF-UHFFFAOYSA-O,,,,COc1ccc(C2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])c3nc(C)sc32)cc1,
+[C][O][C][=N][C][=C][Branch1][S][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][N][=C][C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][P][Ring2][Ring1][=C],COc1nc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3OC(F)(F)F)c12,6.2,RNXZKJNNYCWPJH-UHFFFAOYSA-N,,,,COc1nc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3OC(F)(F)F)c12,
+[C][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-],6.2,UXIVWMINNPGARX-UHFFFAOYSA-M,,,,Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][=N][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-],6.2,ZBWDSTBDYYKDTI-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][N][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][=Branch1],COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)[O-])c3)cc2)cc1,6.2,QTXXVFNPTKTUBW-UHFFFAOYSA-M,,,,COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)[O-])c3)cc2)cc1,
+[C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][Branch1][C][C][C],C=C(c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,6.2,NAVMQTYZDKMPEU-UHFFFAOYSA-M,,,,C=C(c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch1][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][C][=C][Ring1][N],NC(=[NH2+])c1ccc(CC(O)C(=O)[O-])cc1,6.21,FAFAPKBWTCDDJC-UHFFFAOYSA-N,,,,NC(=[NH2+])c1ccc(CC(O)C(=O)[O-])cc1,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(CC1CCCCC1)C(=O)NC(CCCC[NH3+])C(=O)[O-],6.21,FAEVHSYIPGKFKU-UHFFFAOYSA-P,,,,[NH3+]CCCCC([NH3+])C(=O)NC(CC1CCCCC1)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,6.21,DCOPUUMXTXDBNB-UHFFFAOYSA-M,3032.0,This molecule is the conjugate base of diclofenac. It is a conjugate base of a diclofenac.,,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,
+[N][=C][N][C][=Branch1][C][=O][C][=Branch2][Ring2][=Branch2][=C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][O][Ring2][Ring1][Ring1][S][Ring2][Ring1][#Branch2],N=C1NC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1,6.21,RGVVHQNJKUNSFQ-UHFFFAOYSA-N,,,,N=C1NC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1,
+[N][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][#C],Nc1cc(C(=O)NC2c3ccccc3-c3c(-c4nc5ccncc5[nH]4)cccc32)ccn1,6.21,MLQIPNRXDPWOES-UHFFFAOYSA-N,11978794.0,"cid is 11978794,compound_name is 2-amino-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide,cid_paras is 11978794,Molecular_Weight is 418.4,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 418.15420922,Monoisotopic_Mass is 418.15420922,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 689,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1917729,,339213.0
+[O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N][=C][N][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N],O=C1NC(=O)c2ccc(Br)cc2C1=CNc1ccc(C[NH+]2CCCC2)cc1,6.21,JFEKAVPMVOLVTH-UHFFFAOYSA-O,,,,O=C1NC(=O)c2ccc(Br)cc2C1=CNc1ccc(C[NH+]2CCCC2)cc1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][O][C][O][C][Branch1][Ring1][C][O][C][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)CC(O)C1O)C(O)CCCCCCCCCCCCCCC,6.21,SBJWEMJDCMAIOT-UHFFFAOYSA-N,45269857.0,This molecule is a glycodohydroceramide having a 4-deoxy-alpha-D-xylo-hexopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen.,,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)CC(O)C1O)C(O)CCCCCCCCCCCCCCC,
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,6.21,MQPXOVRKKPPKFZ-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1],CNC(=O)C(NC(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)o1)C1CCCCC1,6.21,JFDVHGPZDKQUGQ-UHFFFAOYSA-N,,,,CNC(=O)C(NC(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)o1)C1CCCCC1,
+[C][O][C][=C][C][Branch1][C][O][=C][C][=Branch2][Ring1][Branch2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][Ring1][O][Ring2][Ring1][=N][C],COc1cc(O)c2c(c1C(=O)NCc1cccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)C12C,6.21,GHOGOLYMMHFNIT-UHFFFAOYSA-N,,,,COc1cc(O)c2c(c1C(=O)NCc1cccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)C12C,
+[C][NH2+1][C][C][C][C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],C[NH2+]CCCCC(NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(C)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC[NH3+])C(=O)NC(C)C(=O)[O-],6.21,UAHCXHGRPXNLBG-UHFFFAOYSA-O,,,,C[NH2+]CCCCC(NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(C)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC[NH3+])C(=O)NC(C)C(=O)[O-],
+[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,6.21,IEDVJHCEMCRBQM-UHFFFAOYSA-N,5578.0,"This molecule is an odorless white powder. Bitter taste. (NTP, 1992), This molecule is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine., This molecule is an antifolate antibacterial agent that inhibits bacterial dihydrofolate reductase (DHFR), a critical enzyme that catalyzes the formation of tetrahydrofolic acid (THF) - in doing so, it prevents the synthesis of bacterial DNA and ultimately continued bacterial survival. This molecule is often used in combination with [sulfamethoxazole] due to their complementary and synergistic mechanisms but may be used as a monotherapy in the treatment and/or prophylaxis of urinary tract infections. It is structurally and chemically related to [pyrimethamine], another antifolate antimicrobial used in the treatment of plasmodial infections., This molecule is a Dihydrofolate Reductase Inhibitor Antibacterial. The mechanism of action of trimethoprim is as a Dihydrofolate Reductase Inhibitor, and Cytochrome P450 2C8 Inhibitor, and Organic Cation Transporter 2 Inhibitor., This molecule is a synthetic derivative of trimethoxybenzyl-pyrimidine with antibacterial and antiprotozoal properties.  As a pyrimidine inhibitor of bacterial dihydrofolate reductase, trimethoprim binds tightly to the bacterial enzyme, blocking the production of tetrahydrofolic acid from dihydrofolic acid.  The antibacterial activity of this agent is potentiated by sulfonamides. (NCI04)",CHEMBL22,,
+[C][O][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][Branch1][C][C][Branch1][C][C][C],COC(C(=O)NCC(N)=O)C(O)C(O)C(O)C=CC(C)(C)C,6.21,AVLHKXXFCITIMH-UHFFFAOYSA-N,,,,COC(C(=O)NCC(N)=O)C(O)C(O)C(O)C=CC(C)(C)C,
+[C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-],6.21,GUYPSPYYEGXQDZ-UHFFFAOYSA-L,,,,CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,6.21,LEOSSOWHBSKZSO-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][C][C][C][C][Ring1][Ring1][Branch2][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][C][C][C][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O][Ring2][Ring2][Ring1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][Ring1],CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1C=C1,6.21,BZTPWESNRXLOHY-UHFFFAOYSA-N,,,,CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1C=C1,
+[C][=C][C][=C][C][=C][Branch1][Branch2][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][Ring1][=N],c1ccc2c3c([nH]c2c1)-c1[nH]ncc1CCC3,6.21,HBWXPQZQCDQNND-UHFFFAOYSA-N,,,CHEMBL1929485,,340964.0
+[C][C][=C][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch2][=C][C][=C][Ring2][Ring2][Ring2][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][N][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],Cc1cc(C(=O)NS(=O)(=O)c2ccc(NC(CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)[O-])nn12,6.21,BNBDPYUSBJEPGX-UHFFFAOYSA-N,,,,Cc1cc(C(=O)NS(=O)(=O)c2ccc(NC(CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)[O-])nn12,
+[C][N+1][Branch1][C][C][Branch1][Ring2][C][C][F][C][C][C][C][=Branch1][C][=O][O-1],C[N+](C)(CCF)CCCC(=O)[O-],6.21,QDYMCFLCMGVGMD-UHFFFAOYSA-N,,,,C[N+](C)(CCF)CCCC(=O)[O-],
+[C][N+1][Branch1][C][C][=C][C][=C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring1],C[N+](C)=c1ccn(Cc2ccc(-c3ccccc3)cc2)cc1,6.21,IPMPOJHIUNHPOG-UHFFFAOYSA-N,,,CHEMBL4802958,,
+[O][=C][C][=C][Branch2][Ring1][Branch1][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1c2c(nnn2Cc2ccc3ncccc3c2)CCN1c1ccccc1,6.21,ZSFSLLGRLMODAE-UHFFFAOYSA-N,,,CHEMBL2029688,,351505.0
+[C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1,6.21,MHSLDASSAFCCDO-UHFFFAOYSA-N,,,CHEMBL472620,,173447.0
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1],O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12,6.21,DYARIVMCYYQNNQ-UHFFFAOYSA-N,,,CHEMBL253786,,157755.0
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][#Branch2][Ring2][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][Branch1][C][C][O],CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O)C(C)CC)C(C)O,6.21,RFYOZGSXSRQEOX-UHFFFAOYSA-M,,,,CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O)C(C)CC)C(C)O,
+[C][C][C][C][=C][S][C][=C][Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1],CCCc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],6.21,SFUUSYIYAKSHRW-UHFFFAOYSA-M,,,,CCCc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],
+[C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCC(CO)N1C(=O)C(CC(=O)[O-])OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.21,GOJFTLJDUNFYCJ-UHFFFAOYSA-M,,,,CCC(CO)N1C(=O)C(CC(=O)[O-])OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,
+[C][C][Branch1][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C[NH2+]C(Cc1ccc(O)cc1)C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)O)Cc1ccccc1,6.21,LNFBWKLGGLPEJK-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C[NH2+]C(Cc1ccc(O)cc1)C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)O)Cc1ccccc1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][Ring2][C][S][C][C][=Branch1][C][=S][N][Ring1][P],COc1ccc2c(c1)N(C(=O)OC(C)C)C(CSC)C(=S)N2,6.22,GWKIPRVERALPRD-UHFFFAOYSA-N,3373455.0,"cid is 3373455,compound_name is CID 3373455,cid_paras is 3373455,Molecular_Weight is 340.5,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 340.09153485,Monoisotopic_Mass is 340.09153485,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 420,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL132122,,
+[C][C][Branch2][Ring1][C][C][=C][C][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][C][C][Branch1][C][C][C][C][O],CC(C=CC1C(C)CCCC1(C)C)=CCCC(C)CCO,6.22,GECALKCUUHXOMH-UHFFFAOYSA-N,23585860.0,"cid is 23585860,compound_name is (3S,6E,8E)-3,7-dimethyl-9-[(1S)-2,2,6-trimethylcyclohexyl]nona-6,8-dien-1-ol,cid_paras is 23585860,Molecular_Weight is 292.5,XLogP3 is 6.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 7,Exact_Mass is 292.276615768,Monoisotopic_Mass is 292.276615768,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 351.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 2,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C=CC1C(C)CCCC1(C)C)=CCCC(C)CCO,
+[O][=C][Branch1][C][O-1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][C][Branch1][Ring2][C][Ring1][#Branch2][O][Ring1][=N],O=C([O-])C1CC2(C(=O)[O-])C=CC(O)C(C2)O1,6.22,KRZHNRULRHECRF-UHFFFAOYSA-L,46906091.0,"This molecule is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is a conjugate base of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid.",,O=C([O-])C1CC2(C(=O)[O-])C=CC(O)C(C2)O1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)cc2c1,6.22,JPGNPKIYCTXJPG-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)cc2c1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C,6.22,UCRNFABTYMKITB-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C,
+[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C)C(NC(C)=O)C(=O)NC(C)C(=O)NC(CO)Cc1ccccc1,6.22,MYADRSXZVGTFHG-UHFFFAOYSA-N,23585936.0,"cid is 23585936,compound_name is Ac-Ile-Ala-Phe-ol,cid_paras is 23585936,Molecular_Weight is 377.5,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 10,Exact_Mass is 377.23145648,Monoisotopic_Mass is 377.23145648,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 492.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(C)C(NC(C)=O)C(=O)NC(C)C(=O)NC(CO)Cc1ccccc1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][Ring1][#Branch2][C][O][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCOC2COC1=NS(=O)(=O)c2ccccc21,6.22,MDYIGSPVMWSFEZ-UHFFFAOYSA-L,,,,O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCOC2COC1=NS(=O)(=O)c2ccccc21,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O,6.22,BOFXEQXTTOFNOW-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CO)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(C)O,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][=N],CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(N)c3)cc12,6.22,XQKJVNGGVLHNLA-UHFFFAOYSA-N,,,CHEMBL278894,,
+[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][Cl],Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl,6.22,HIUOABSWQSUEGK-UHFFFAOYSA-N,,,CHEMBL472879,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl],CC(C)COC(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)[O-])cc1Cl,6.22,YXLKUMXBZZUGHU-UHFFFAOYSA-L,,,,CC(C)COC(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)[O-])cc1Cl,
+[O][C][C][C][=N][N][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],OCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12,6.22,RBLKWWBHDUBPFN-UHFFFAOYSA-N,,,CHEMBL400520,,
+[C][C][C][O][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1],CCCOc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1,6.22,NFJZOPIVPQPDRI-UHFFFAOYSA-O,,,,CCCOc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][S][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][=C][C][=Ring1][#Branch2][Ring1][P],O=C([O-])C1(O)CC(O)C(O)c2sc(CCC3CC3)cc21,6.22,ZGKGERUMGXJOHU-UHFFFAOYSA-M,,,,O=C([O-])C1(O)CC(O)C(O)c2sc(CCC3CC3)cc21,
+[C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],6.22,OYCZZDHEFHDPOW-UHFFFAOYSA-N,,,,CC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[O][=S][=Branch1][C][=O][Branch2][Ring2][C][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][C][C][=C][C][=C][S][Ring1][Branch1],O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cccs1,6.22,NYXDSXZBPWSAFA-UHFFFAOYSA-N,,,CHEMBL200628,,120930.0
+[N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][S],NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1,6.22,XWWAMKGNSKOVNS-UHFFFAOYSA-O,,,,NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1,
+[C][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][S+1][Branch1][C][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch2],Cc1ccc(S(=O)(=O)N[S+](C)c2ccc(OCc3ccccc3)cc2)cc1,6.22,SMNWPDKQIXNEHH-UHFFFAOYSA-N,,,,Cc1ccc(S(=O)(=O)N[S+](C)c2ccc(OCc3ccccc3)cc2)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][C][N][C][=Branch1][C][=O][C][Branch2][Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CCSC)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C[NH3+])C(C)C)C(C)C)C(=O)NC(C)C(=O)[O-],6.22,BDRCJLMNCPUJFK-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)C(NC(=O)C(CCSC)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C[NH3+])C(C)C)C(C)C)C(=O)NC(C)C(=O)[O-],
+[C][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][O][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][#Branch2][O],Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)C)C(O)C1O,6.22,BDRUNDKEQQVJJG-UHFFFAOYSA-O,,,,Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)C)C(O)C1O,
+[F][C][=C][C][=C][Branch1][S][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P],Fc1ccc(-c2[nH]ncc2-c2ccncc2)cc1,6.22,BILJSHVAAVZERY-UHFFFAOYSA-N,12106168.0,"cid is 12106168,compound_name is 4-[3-(4-Fluorophenyl)-1h-Pyrazol-4-Yl]pyridine,cid_paras is 12106168,Molecular_Weight is 239.25,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 239.08587549,Monoisotopic_Mass is 239.08587549,Topological_Polar_Surface_Area is 41.6,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 260,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1233024,,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)[O-],6.22,QNAYBMKLOCPYGJ-UHFFFAOYSA-N,57383916.0,"This molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3. It is a tautomer of an alanine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,CC([NH3+])C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)[O-],6.22,QNAYBMKLOCPYGJ-UHFFFAOYSA-N,57383916.0,"This molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3. It is a tautomer of an alanine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,CC([NH3+])C(=O)[O-],
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O],CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCCC2)C1=O,6.22,SVQNYPQKWMFQJJ-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCCC2)C1=O,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][S+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],O=S(=O)([O-])OC(C(O)C[S+]1CC(O)C(O)C1CO)C(O)C(O)C(O)CO,6.22,OMKXVFDVAGCPBS-UHFFFAOYSA-N,18423720.0,"cid is 18423720,compound_name is [1-[3,4-Dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate,cid_paras is 18423720,Molecular_Weight is 424.4,XLogP3 is -4.9,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 9,Exact_Mass is 424.07091854,Monoisotopic_Mass is 424.07091854,Topological_Polar_Surface_Area is 238,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0.0,Complexity is 512.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 8.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,O=S(=O)([O-])OC(C(O)C[S+]1CC(O)C(O)C1CO)C(O)C(O)C(O)CO,
+[N][C][N][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cccc([N+](=O)[O-])c1,6.22,YQRVBHMYUSGXHL-UHFFFAOYSA-N,,,CHEMBL1614763,,315473.0
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,6.22,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,6.22,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][=C][Branch1][#Branch1][O][NH1][C][Ring1][Branch1][=O][C][NH2+1][Ring1][#Branch2],O=C([O-])C1Cc2c(o[nH]c2=O)C[NH2+]1,6.22,QOFAMUTZWHXYLI-UHFFFAOYSA-N,10375113.0,"cid is 10375113,compound_name is 3-Oxo-4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridine-5-carboxylic acid,cid_paras is 10375113,Molecular_Weight is 184.15,XLogP3 is -3.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 184.04840674,Monoisotopic_Mass is 184.04840674,Topological_Polar_Surface_Area is 87.7,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 310,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2092841,,358916.0
+[NH3+1][C][C][NH1+1][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][#Branch2][C][O][C][C][Ring2][Ring1][=Branch1],[NH3+]CC[NH+]1CCCC(NC(=O)N2CCC(NS(=O)(=O)[O-])C2CO)CC1,6.22,PDIZVZLEWZCZBO-UHFFFAOYSA-O,,,,[NH3+]CC[NH+]1CCCC(NC(=O)N2CCC(NS(=O)(=O)[O-])C2CO)CC1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],O=C([O-])C(=O)C=C(O)c1ccccc1Br,6.22,QTHSLWBZNLVWKS-UHFFFAOYSA-M,,,,O=C([O-])C(=O)C=C(O)c1ccccc1Br,
+[C][C][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,6.22,KTEIFNKAUNYNJU-UHFFFAOYSA-O,,,,CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=Ring1][S][C][=C][Ring2][Ring1][O],COc1cccc(COC(=O)c2oc3cccc(OC4CC[NH2+]CC4)c3c2C)c1,6.22,MODWRRKHFAUNLX-UHFFFAOYSA-O,,,,COc1cccc(COC(=O)c2oc3cccc(OC4CC[NH2+]CC4)c3c2C)c1,
+[O][C][=C][C][Branch1][C][O][=C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][S],Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1,6.22,MACRIRNSUBEWEK-UHFFFAOYSA-N,,,CHEMBL2443027,,395557.0
+[C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1],COC(=O)C(Cc1c[nH]cn1)NC(=O)C[NH+](CCCc1ccccc1)CC(=O)[O-],6.22,OLFNGPVNZBLJOR-UHFFFAOYSA-N,,,,COC(=O)C(Cc1c[nH]cn1)NC(=O)C[NH+](CCCc1ccccc1)CC(=O)[O-],
+[C][O][C][=C][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][Ring1][N][=C][Ring1][S],COc1ccc2nc(-c3ccccc3F)sc2c1,6.22,PPGLEUILAOUYQO-UHFFFAOYSA-N,,,CHEMBL508666,,171551.0
+[C][C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][Ring1][#Branch2][=O][C][Branch1][C][C][C][O][Ring1][#Branch2],Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1,6.22,HARGZZNYNSYSGJ-UHFFFAOYSA-N,5316743.0,"This molecule is a natural product found in Salvia miltiorrhiza, Salvia digitaloides, and Salvia yunnanensis with data available.",CHEMBL1358724,,250352.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][=N][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][Ring2][Ring2][Ring1][C][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C],CC(C)(C)NC(=O)C1(c2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)N2C(=O)C21c1ccc(OCc2ccc(Cl)cc2)cc1,6.22,ZWKTYJDGJFCMOP-UHFFFAOYSA-M,,,,CC(C)(C)NC(=O)C1(c2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)N2C(=O)C21c1ccc(OCc2ccc(Cl)cc2)cc1,
+[C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][Branch1][C][C][O][C][S][Ring1][#Branch2][=N][Ring2][Ring1][Branch2],CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1,6.22,OKYOPMCSUZGIPB-UHFFFAOYSA-N,,,CHEMBL1778447,,326635.0
+[C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring2][#Branch1][O][C][C][C][Branch2][Ring1][Ring2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][C][O][C][Branch1][C][C][O][Ring2][Ring1][Ring1][C][Ring2][Ring1][=N][N][C][Branch1][C][C][=O],COC1OC(CO)C(O)C(OC2CC(OC3OC(C)C(O)C(O)C3O)C(O)C(C)O2)C1NC(C)=O,6.23,SBQFAEIFXJTHII-UHFFFAOYSA-N,,,,COC1OC(CO)C(O)C(OC2CC(OC3OC(C)C(O)C(O)C3O)C(O)C(C)O2)C1NC(C)=O,
+[O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][N][=C][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring2],Oc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1,6.23,IUSSGTWHFMSCOY-UHFFFAOYSA-N,447874.0,"This molecule is a member of the class of phenanthrolines that is 2,7-phenanthroline substituted at position 9 by a 4-hydroxyphenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of phenanthrolines and a member of phenols.",CHEMBL248643,,
+[C][C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=NH2+1][C][=C][Ring2][Ring1][=Branch2],CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(N)=[NH2+])cc1,6.23,VZSMTBLDWPKVRW-UHFFFAOYSA-O,,,,CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(N)=[NH2+])cc1,
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1],CCCCNC(=O)C(C)CC(O)C1CC(C)CCCCCCCC(=O)NC(C)C(=O)N1,6.23,ZUIGWVKXPZANDI-UHFFFAOYSA-N,145725734.0,"cid is 145725734,compound_name is N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide,cid_paras is 145725734,Molecular_Weight is 439.6,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 439.34100693,Monoisotopic_Mass is 439.34100693,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 555.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCNC(=O)C(C)CC(O)C1CC(C)CCCCCCCC(=O)NC(C)C(=O)N1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=Ring1][S],O=C([O-])c1cccc2c3ccccc3n(Cc3ccccc3)c12,6.23,ROSDNWBHQKSRGL-UHFFFAOYSA-M,,,,O=C([O-])c1cccc2c3ccccc3n(Cc3ccccc3)c12,
+[C][C][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][C][Ring1][=N][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1],CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(=O)CCC12,6.23,GTMOGHHWTKSVCD-UHFFFAOYSA-N,,,,CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(=O)CCC12,
+[C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=N][N][C][C][C][NH2+1][C][C][Ring1][Branch1][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=C],CCc1nn(-c2ccccc2)c2cc(N3CC4C[NH2+]CC4C3)ccc12,6.23,JRGJWNYNELQBIY-UHFFFAOYSA-O,,,,CCc1nn(-c2ccccc2)c2cc(N3CC4C[NH2+]CC4C3)ccc12,
+[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,6.23,IEDVJHCEMCRBQM-UHFFFAOYSA-N,5578.0,"This molecule is an odorless white powder. Bitter taste. (NTP, 1992), This molecule is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine., This molecule is an antifolate antibacterial agent that inhibits bacterial dihydrofolate reductase (DHFR), a critical enzyme that catalyzes the formation of tetrahydrofolic acid (THF) - in doing so, it prevents the synthesis of bacterial DNA and ultimately continued bacterial survival. This molecule is often used in combination with [sulfamethoxazole] due to their complementary and synergistic mechanisms but may be used as a monotherapy in the treatment and/or prophylaxis of urinary tract infections. It is structurally and chemically related to [pyrimethamine], another antifolate antimicrobial used in the treatment of plasmodial infections., This molecule is a Dihydrofolate Reductase Inhibitor Antibacterial. The mechanism of action of trimethoprim is as a Dihydrofolate Reductase Inhibitor, and Cytochrome P450 2C8 Inhibitor, and Organic Cation Transporter 2 Inhibitor., This molecule is a synthetic derivative of trimethoxybenzyl-pyrimidine with antibacterial and antiprotozoal properties.  As a pyrimidine inhibitor of bacterial dihydrofolate reductase, trimethoprim binds tightly to the bacterial enzyme, blocking the production of tetrahydrofolic acid from dihydrofolic acid.  The antibacterial activity of this agent is potentiated by sulfonamides. (NCI04)",CHEMBL22,,
+[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][=C][N][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][Cl],Cc1nc(-c2ccccn2)nc(N2CC[NH+](CCO)CC2)c1Cl,6.23,NLGYGVCRRXIJRR-UHFFFAOYSA-O,,,,Cc1nc(-c2ccccn2)nc(N2CC[NH+](CCO)CC2)c1Cl,
+[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][P][Ring1][#Branch1],O=c1cc(-c2ccccc2)oc2ccc(Cl)cc12,6.23,IFNDLWHUYFSXBK-UHFFFAOYSA-N,,,CHEMBL293478,,31868.0
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C],CC(=O)NC(CC(C)C)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,6.23,PHMXBPXKHLNRTM-UHFFFAOYSA-N,,,,CC(=O)NC(CC(C)C)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][C][Ring1][#Branch1],NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2,6.24,UGLLZXSYRBMNOS-UHFFFAOYSA-O,23279246.0,"cid is 23279246,compound_name is 1,2,3,4-Tetrahydroisoquinolin-2-ium-7-sulfonamide,cid_paras is 23279246,Molecular_Weight is 213.28,XLogP3 is -0.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 213.06977384,Monoisotopic_Mass is 213.06977384,Topological_Polar_Surface_Area is 85.2,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 1,Complexity is 296.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2,
+[O][=C][Branch1][C][O-1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],O=C([O-])CCCn1c2ccccc2c2ccccc21,6.24,HQAKVYGASUTQHH-UHFFFAOYSA-M,,,,O=C([O-])CCCn1c2ccccc2c2ccccc21,
+[C][O][C][=C][C][=C][Branch1][O][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][C][C][C][C][Ring1][Branch1],COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,6.24,HJORMJIFDVBMOB-UHFFFAOYSA-N,5092.0,This molecule is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.,CHEMBL63,,
+[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C(Cc1cccs1)NC(B(O)O)c1cccc(C(=O)[O-])c1,6.24,HQLQTGGLHBYZSA-UHFFFAOYSA-M,,,,O=C(Cc1cccs1)NC(B(O)O)c1cccc(C(=O)[O-])c1,
+[C][C][=C][C][C][Branch1][Ring1][C][O][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][P][C][Ring1][#C][C],CC1=CCC2(CO)COC(c3ccc(O)cc3)C1C2C,6.24,GLJZBHIPTVLVNA-UHFFFAOYSA-N,11958111.0,"cid is 11958111,compound_name is 4-[5-(Hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol,cid_paras is 11958111,Molecular_Weight is 274.35,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 274.15689456,Monoisotopic_Mass is 274.15689456,Topological_Polar_Surface_Area is 49.7,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 384,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1=CCC2(CO)COC(c3ccc(O)cc3)C1C2C,
+[C][O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][O][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][C][Ring1][P][=C][Ring2][Ring1][N],COc1cc(-c2cccc(N)c2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1,6.24,GAYYMURZGLJDCT-UHFFFAOYSA-N,6102822.0,"cid is 6102822,compound_name is N-[7-(3-Aminophenyl)-5-methoxy-1,3-benzoxazol-2-YL]-2,5-dichlorobenzenesulfonamide,cid_paras is 6102822,Molecular_Weight is 464.3,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 463.0160325,Monoisotopic_Mass is 463.0160325,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 694,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL205792,,
+[N][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Nc1n[nH]c(N)c1N=Nc1ccc(F)cc1,6.24,PRKNLQAUWYHUKA-UHFFFAOYSA-N,694527.0,This molecule is a member of phenylhydrazines.,CHEMBL1444178,,272354.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1,6.24,QTNUWEKKZHSUQO-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1,
+[Cl][C][=C][C][=C][C][=Branch2][Ring2][Ring2][=C][Ring1][=Branch1][N][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=N][Ring2][Ring1][Ring1][O][C][O][Ring2][Ring1][#Branch2],Clc1ccc2c(c1Nc1ccnc(Nc3cccc(N4CCOCC4)c3)n1)OCO2,6.24,PNEWIQAEGKQNCE-UHFFFAOYSA-N,,,CHEMBL255874,,
+[C][N][C][=C][Branch1][=C][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][=C][C][=C][Ring1][=C][Ring2][Ring1][#Branch2],Cn1cc(-c2cc3cccnc3[nH]2)c2cc(C(=O)NC(C)(C)CO)ccc21,6.24,XZRYCTLOGNCQDG-UHFFFAOYSA-N,,,CHEMBL1229525,,
+[F][C][=C][C][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=N],Fc1ccc(CSc2ncn[nH]2)cc1,6.24,XLRSDRUBTQOPEY-UHFFFAOYSA-N,,,CHEMBL568826,,
+[O][=C][Branch2][Ring1][S][C][N][C][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][=N][Ring1][P][N][C][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][S],O=C(Cn1cc(CNS(=O)(=O)c2ccc(I)cc2)nn1)N1CCC(c2nc(-c3cccs3)no2)CC1,6.24,WXICWMCKWJCJBV-UHFFFAOYSA-N,,,CHEMBL1234901,,228954.0
+[O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],Oc1cccc2cccnc12,6.24,MCJGNVYPOGVAJF-UHFFFAOYSA-N,1923.0,"This molecule appears as white to off-white or faintly yellow crystalline powder. Phenolic odor. (NTP, 1992)",CHEMBL310555,,
+[C][C][N][C][C][N][Branch2][Ring1][N][C][=N][C][Branch1][C][O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring1][#C][C][C][Ring2][Ring1][Branch1],CCN1CCN(c2nc(O)c(Cc3ccc(Cl)c(Cl)c3)s2)CC1,6.24,FSYMPAVQJISPGX-UHFFFAOYSA-N,,,,CCN1CCN(c2nc(O)c(Cc3ccc(Cl)c(Cl)c3)s2)CC1,
+[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][C][N][=N+2][#N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)NC(=[NH2+])NCCCC(NC(=O)CN=[N+2]#N)C(=O)N(Cc1ccccc1)Cc1ccccc1,6.24,LODZJKSLBXGPKY-UHFFFAOYSA-O,,,,CNC(=O)NC(=[NH2+])NCCCC(NC(=O)CN=[N+2]#N)C(=O)N(Cc1ccccc1)Cc1ccccc1,
+[N][#C][C][=Branch1][S][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][NH3+1][O],N#CC(=Cc1ccc(O)c(O)c1)C([NH3+])O,6.24,WKXFZYHWQFFWHN-UHFFFAOYSA-O,,,,N#CC(=Cc1ccc(O)c(O)c1)C([NH3+])O,
+[O][=C][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][=C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C(CC=C1C=C(C(=O)c2ccc(F)cc2)C=N1)CC(O)C(=O)[O-],6.24,OYKUTNZOWKFYDL-UHFFFAOYSA-M,,,,O=C(CC=C1C=C(C(=O)c2ccc(F)cc2)C=N1)CC(O)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][C][Branch1][C][C][C],CC(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C,6.25,XTOQWMLQBSGKOK-UHFFFAOYSA-O,,,,CC(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C,
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][C],CNS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc32)cc1,6.25,IKASAFLVQIJQOK-UHFFFAOYSA-N,,,,CNS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc32)cc1,
+[C][C][C][N][N][=C][Branch1][C][N][C][=C][C][Branch2][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2],CCCn1nc(N)c2cc(-c3c(-c4ccccc4)[nH]c4ccccc34)nnc21,6.25,IPNCUIOWLSBFBE-UHFFFAOYSA-N,23586105.0,"cid is 23586105,compound_name is 5-(2-phenyl-1H-indol-3-yl)-1-propylpyrazolo[3,4-c]pyridazin-3-amine,cid_paras is 23586105,Molecular_Weight is 368.4,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 368.17494466,Monoisotopic_Mass is 368.17494466,Topological_Polar_Surface_Area is 85.4,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 523.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCn1nc(N)c2cc(-c3c(-c4ccccc4)[nH]c4ccccc34)nnc21,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][N][C][=C][N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][Ring1][S][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1,6.25,UQAWGIKJINAKIZ-UHFFFAOYSA-N,,,CHEMBL182260,,
+[C][C][=C][C][Branch1][C][C][C][Branch1][Ring1][C][O][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][Ring1][#C][C],CC1=CC(C)C2(CO)COC(c3ccc(O)cc3)C1C2C,6.25,DTZWKYVREFMAJA-UHFFFAOYSA-N,3110826.0,"CID is 3110826,compound_name is 4-[5-(Hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol,cid_paras is 3110826,Molecular_Weight is 288.4,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 288.17254462,Monoisotopic_Mass is 288.17254462,Topological_Polar_Surface_Area is 49.7,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 411.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1451012,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][N][O],NS(=O)(=O)NO,6.25,FZTCJYJKHSXPEX-UHFFFAOYSA-N,,,CHEMBL195540,,117365.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2],COc1ccccc1-c1ccc(C(=O)[O-])o1,6.25,CHWVDGYLKPLBES-UHFFFAOYSA-M,,,,COc1ccccc1-c1ccc(C(=O)[O-])o1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)CCC2CCCC2)cc1,6.25,BNCHHUFGEOJCNH-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)CCC2CCCC2)cc1,
+[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],N#Cc1ccc(C(=O)NC2CC2c2ccccc2)cc1,6.25,RPFFDFASGIBGIP-UHFFFAOYSA-N,,,,N#Cc1ccc(C(=O)NC2CC2c2ccccc2)cc1,
+[C][NH2+1][C][C][Branch1][#Branch2][C][C][C][C][C][O][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch2][C][Branch1][O][O][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1],C[NH2+]CC(CC1CCCOC1)NC(=O)N1CCCC(C(OCCNC(=O)OC)c2cccc(Cl)c2)C1,6.25,GCNDDOJRCKHYLZ-UHFFFAOYSA-O,,,,C[NH2+]CC(CC1CCCOC1)NC(=O)N1CCCC(C(OCCNC(=O)OC)c2cccc(Cl)c2)C1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][Cl],NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,6.25,ZZUFCTLCJUWOSV-UHFFFAOYSA-M,4739262.0,"cid is 4739262,compound_name is 4-Chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate,cid_paras is 4739262,Molecular_Weight is 329.74,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 328.9998953,Monoisotopic_Mass is 328.9998953,Topological_Polar_Surface_Area is 134,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is -1,Complexity is 475,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,
+[C][C][C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C],CCCCCCOc1cccc(CCCNC(=O)CC(O)C(=O)[O-])c1,6.25,IXHWOCIAXHUXJM-UHFFFAOYSA-M,,,,CCCCCCOc1cccc(CCCNC(=O)CC(O)C(=O)[O-])c1,
+[C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][N][C][Ring2][Ring1][S],CC1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C1,6.25,ZICDFSXBQFNQBM-UHFFFAOYSA-N,4841493.0,"cid is 4841493,compound_name is [1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate,cid_paras is 4841493,Molecular_Weight is 467.5,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 467.15149208,Monoisotopic_Mass is 467.15149208,Topological_Polar_Surface_Area is 137,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 820,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C1,
+[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][=C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring2][C][#N][S][Ring2][Ring1][N],CNc1nc(C)c(-c2nc(Nc3cccc(N4CCC[NH2+]CC4)c3)ncc2C#N)s1,6.25,BKOYUSKBPMSUBK-UHFFFAOYSA-O,,,,CNc1nc(C)c(-c2nc(Nc3cccc(N4CCC[NH2+]CC4)c3)ncc2C#N)s1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH1][C][Ring1][S][=Ring1][N],NC(=O)c1cccc2nc(-c3ccc(O)cc3)[nH]c12,6.25,KOUGHMOSYJCJLE-UHFFFAOYSA-N,135546482.0,"CID is 135546482,compound_name is 2-(4-Hydroxyphenyl)-1h-Benzimidazole-4-Carboxamide,cid_paras is 135546482,Molecular_Weight is 253.26,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 253.085126602,Monoisotopic_Mass is 253.085126602,Topological_Polar_Surface_Area is 92,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 342.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL131719,,79600.0
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][S][S][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][Ring2][#Branch1][=N][=O],CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C[NH3+])CSSCC(C(=O)NCC(=O)[O-])NC(=O)CNC(=O)C(Cc2c[nH]cn2)NC1=O,6.25,CUBDXJALAMZYLD-UHFFFAOYSA-P,,,,CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C[NH3+])CSSCC(C(=O)NCC(=O)[O-])NC(=O)CNC(=O)C(Cc2c[nH]cn2)NC1=O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)N(C)C)C(=O)[O-],6.25,VPIHIJUAQNJHLE-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)N(C)C)C(=O)[O-],
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][=C][S][Ring2][Ring1][Ring2],CCCS(=O)(=O)NCc1nc(-c2ccc(C(=O)NCCC(F)(F)F)cc2)cs1,6.25,YJYLYLYZLFRVRC-UHFFFAOYSA-N,,,CHEMBL3286508,,
+[NH3+1][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][S][C][N][=C][NH1][C][=Branch1][C][=O][C][Ring1][#Branch2][=Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],[NH3+]Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1,6.25,ZOJIHHOGTNVURO-UHFFFAOYSA-O,,,,[NH3+]Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1,
+[C][O][C][=C][C][=C][Branch1][O][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][C][C][C][C][Ring1][Branch1],COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,6.26,HJORMJIFDVBMOB-UHFFFAOYSA-N,5092.0,This molecule is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.,CHEMBL63,,
+[C][C][Branch1][C][O][NH2+1][C][C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(O)[NH2+]C1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,6.26,FDUSGDQNDIJLLY-UHFFFAOYSA-N,,,,CC(O)[NH2+]C1C(O)C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CSCCC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,6.26,NANBGKDCGTYCAR-UHFFFAOYSA-K,,,,CSCCC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring1][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][NH1][Ring1][P],O=C(NCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,6.26,PDJZASCRQRBYQS-UHFFFAOYSA-N,,,CHEMBL220320,,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O-1],CCC(C)C([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)[O-],6.26,ZGGCUIHQDSDKOH-UHFFFAOYSA-M,,,,CCC(C)C([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring2][Ring1][Branch1][=Ring1][P],O=C([O-])c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12,6.26,OLUDUXWVPIEHDA-UHFFFAOYSA-M,5003497.0,"cid is 5003497,compound_name is 2,3-diphenyl-1H-indole-7-carboxylate,cid_paras is 5003497,Molecular_Weight is 312.3,XLogP3 is 5.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 312.102453689,Monoisotopic_Mass is 312.102453689,Topological_Polar_Surface_Area is 55.9,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is -1,Complexity is 434,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)[O-],6.26,QOCRLKUPNIIUEW-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C1NC(=O)C(c2cn3c4c(cccc24)CC=C3)C1c1c[nH]c2ccccc12,6.26,MFEUCYSQOKTSQV-UHFFFAOYSA-N,,,,O=C1NC(=O)C(c2cn3c4c(cccc24)CC=C3)C1c1c[nH]c2ccccc12,
+[C][C][C][C][C][Ring1][Ring1][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][N][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][Ring2][Ring2][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1],CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,6.26,XBFWBDXGSJKKQG-UHFFFAOYSA-N,,,,CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][S][Ring1][=C],NS(=O)(=O)c1cc(-c2nc3ccccc3s2)cs1,6.26,GKGZVFYMXSXLJJ-UHFFFAOYSA-N,11687981.0,"cid is 11687981,compound_name is 4-(1,3-Benzothiazol-2-Yl)thiophene-2-Sulfonamide,cid_paras is 11687981,Molecular_Weight is 296.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 295.97479102,Monoisotopic_Mass is 295.97479102,Topological_Polar_Surface_Area is 138,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 409,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2069711,,356866.0
+[C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][O],CNC(=O)COc1ccc(-c2ccc(C#N)cc2)c(C[NH+]2CCN(c3ccccn3)CC2)c1,6.26,MATAFJDAEJJYTE-UHFFFAOYSA-O,,,,CNC(=O)COc1ccc(-c2ccc(C#N)cc2)c(C[NH+]2CCN(c3ccccn3)CC2)c1,
+[O][=C][N][C][=Branch1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][C][Ring1][=N][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],O=C1NC(=Nc2ccccc2Cl)SC1=Cc1ccc(O)c([N+](=O)[O-])c1,6.26,SHXHWOPEFBMMKJ-UHFFFAOYSA-N,,,,O=C1NC(=Nc2ccccc2Cl)SC1=Cc1ccc(O)c([N+](=O)[O-])c1,
+[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S][=C][Ring2][Ring1][=Branch2],CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1,6.26,WBICYBFULYQLHC-UHFFFAOYSA-N,,,,CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1,
+[C][C][=N][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][=C][S][Ring2][Ring1][Branch1],Cc1nc(-c2ccc(S(=O)(=O)NCCC(F)(F)F)cc2)cs1,6.26,IQNRYHOPUGEBMI-UHFFFAOYSA-N,,,CHEMBL3286505,,
+[C][C][C][C][C][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCCCC(C)(NC(=O)CNC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)(CCCC)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)[O-],6.26,HAAQASWBYXRHFD-UHFFFAOYSA-L,,,,CCCCC(C)(NC(=O)CNC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)(CCCC)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][=C][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=S][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring2][Ring2][Branch1],O=C([O-])c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)[O-])o4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1,6.26,KWYNKWNVQJPKES-UHFFFAOYSA-L,,,,O=C([O-])c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)[O-])o4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1,
+[O][C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,6.26,FYGDTMLNYKFZSV-UHFFFAOYSA-N,871.0,This molecule is an oligosaccharide.,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][NH1][C][=C][N][=C][C][=N+1][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2],Cc1noc(C)c1-c1ccc(-c2[nH]c3cncc[n+]3c2NC(C)(C)C)cc1,6.26,NGSHJZCJGQLSRO-UHFFFAOYSA-O,,,,Cc1noc(C)c1-c1ccc(-c2[nH]c3cncc[n+]3c2NC(C)(C)C)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][S][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CO)C(C)C)C(C)C)C(C)C)C(=O)[O-],6.27,BRXULLDIDSTJCL-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C([NH3+])CO)C(C)C)C(C)C)C(C)C)C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][B][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(BO)Cc1ccccc1,6.27,WABCLHKGVXEKBC-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(BO)Cc1ccccc1,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][C][Ring1][Branch2][=N][Ring1][=N],O=C([O-])c1cc(O)c2c(Cl)cc(Cl)cc2n1,6.27,BGKFPRIGXAVYNX-UHFFFAOYSA-M,,,,O=C([O-])c1cc(O)c2c(Cl)cc(Cl)cc2n1,
+[C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][NH1][Ring1][O][C][Ring2][Ring1][Ring2][=O],CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2nnc(-c3ccc(Cl)s3)[nH]2)C1=O,6.27,FKCQUVAGEOSYRU-UHFFFAOYSA-N,,,,CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2nnc(-c3ccc(Cl)s3)[nH]2)C1=O,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)[O-])C(C)O)C(C)O,6.27,HAYUVHKFNXFBLE-UHFFFAOYSA-I,,,,CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(C)C(=O)[O-])C(C)C)C(C)C,6.27,PIZOCILLQFTNMN-UHFFFAOYSA-L,,,,CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(C)C(=O)[O-])C(C)C)C(C)C,
+[N][C][=N][C][=N][C][S][C][Branch2][Ring1][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][O][=Ring2][Ring1][#Branch1],Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3CC3CCCCC3)nc12,6.27,FACMGTJQTMTYEF-UHFFFAOYSA-N,10362983.0,"cid is 10362983,compound_name is 2-[3-(Cyclohexylmethyl)-5-Phenyl-Imidazol-4-Yl]-[1,3]thiazolo[4,5-E]pyrimidin-7-Amine,cid_paras is 10362983,Molecular_Weight is 390.5,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 390.16266590,Monoisotopic_Mass is 390.16266590,Topological_Polar_Surface_Area is 111,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 509,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1079589,,214453.0
+[NH3+1][C][Branch1][#Branch2][C][C][=N][S][NH1][C][Ring1][Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ns[nH]c1=O)C(=O)[O-],6.27,SEVVPWOEIHLQGH-UHFFFAOYSA-N,,,CHEMBL1094324,,
+[C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][Branch1][C][C][Branch1][C][C][C],COC(C(=O)NCCOc1c(C)cc(C)cc1C)C(O)C(O)C(O)C=CC(C)(C)C,6.27,UMRMEUOEFMNZRM-UHFFFAOYSA-N,,,,COC(C(=O)NCCOc1c(C)cc(C)cc1C)C(O)C(O)C(O)C=CC(C)(C)C,
+[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CCCCCCCCCCCC(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)[O-],6.27,QILSUBOIIJUDNU-UHFFFAOYSA-L,,,,CCCCCCCCCCCC(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],OCC1C[NH2+]CC(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,6.27,ZIMIYDWQNDRGNF-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][N][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][N][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][S],O=C([O-])c1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)[O-])nn23)cc1,6.27,ONFKCHIVKBXORY-UHFFFAOYSA-L,,,,O=C([O-])c1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)[O-])nn23)cc1,
+[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch2][P][Ring1][C][C][=Branch1][C][=O][N][C][Branch2][S][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][C][=Branch1][C][=O][N][C][Branch2][=Branch2][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],CCC(C)C(NC(C)=O)C(=O)NC(CC(=O)NC(C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])CC(=O)NC(C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])CC(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(C)CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)CC)C(C)CC)Cc1c[nH]c2ccccc12,6.27,YMIGQLMVUILPBG-UHFFFAOYSA-M,,,,CCC(C)C(NC(C)=O)C(=O)NC(CC(=O)NC(C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])CC(=O)NC(C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])CC(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(C)CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)CC)C(C)CC)Cc1c[nH]c2ccccc12,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)O,6.27,ARZGMORRDKWKGD-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)O,
+[C][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][N][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2][N][Branch1][C][C][C][Ring1][P][=N][Ring2][Ring1][O],CN(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C[NH+]3CCC(C(C)(C)O)CC3)n(C)c2n1,6.27,SUPBDTZKRDSWGT-UHFFFAOYSA-O,,,,CN(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C[NH+]3CCC(C(C)(C)O)CC3)n(C)c2n1,
+[O][=C][Branch1][C][O-1][C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=C][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][=C][C][=C][Ring1][=C][C][Ring2][Ring1][C][=S][C][=C][Ring2][Ring1][#Branch2][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring2][Ring2][#Branch1],O=C([O-])c1cc(-c2ccc(Cn3ccc4cc(-c5ccc(C(=O)[O-])o5)ccc4c3=S)cc2)n(-c2ccc(Cl)c(Cl)c2)n1,6.27,SOLFZQYEJCBTLS-UHFFFAOYSA-L,,,,O=C([O-])c1cc(-c2ccc(Cn3ccc4cc(-c5ccc(C(=O)[O-])o5)ccc4c3=S)cc2)n(-c2ccc(Cl)c(Cl)c2)n1,
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1],COc1ccc(CC(NC(=O)C(CS)CC(C)C)C(=O)[O-])cc1,6.28,PRPWYZNFKBFGFI-UHFFFAOYSA-M,,,,COc1ccc(CC(NC(=O)C(CS)CC(C)C)C(=O)[O-])cc1,
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O],CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,6.28,VOXZDWNPVJITMN-UHFFFAOYSA-N,450.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL412,,
+[C][C][Branch1][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][Branch1][C][C][C].[C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O].[C][C][Branch1][#Branch2][O][P+1][Branch1][C][O][Branch1][C][O][O][C][Branch1][C][NH3+1][C][O],CC(C)CC(NC(=O)C([NH3+])CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(C=O)C(C)C.CC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)O.CC(O[P+](O)(O)O)C([NH3+])CO,6.28,QGMBLZKCYOLYHJ-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C([NH3+])CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(C=O)C(C)C.CC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)O.CC(O[P+](O)(O)O)C([NH3+])CO,
+[O][C][C][O][C][Branch2][Branch2][=Branch2][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][Ring2][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#C][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][O][C][Ring2][Ring1][S][O][C][Ring2][Ring2][O][O][C][Ring2][Branch1][=Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Branch1][S][O],OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(O)C(CO)OC(OC6C(O)C(O)OC(CO)C6O)C5O)C4O)C3O)C2O)C(O)C(O)C1O,6.28,IJPVERCOVSUXRV-UHFFFAOYSA-N,,,,OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(O)C(CO)OC(OC6C(O)C(O)OC(CO)C6O)C5O)C4O)C3O)C2O)C(O)C(O)C1O,
+[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring2],O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1,6.28,XPOQHMRABVBWPR-UHFFFAOYSA-N,64139.0,"This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection. This molecule is associated with a low rate of serum enzyme elevations during therapy and is an uncommon, but well established cause of clinically apparent acute liver injury.",CHEMBL59507,,30212.0
+[NH3+1][C][Branch1][P][C][N][C][=C][Branch1][C][I][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1cc(I)c(=O)[nH]c1=O)C(=O)[O-],6.28,AXXYLTBQIQBTES-UHFFFAOYSA-N,,,,[NH3+]C(Cn1cc(I)c(=O)[nH]c1=O)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(N)=O,6.28,AAWZQALNAHGICT-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(F)cc1)C(N)=O,
+[O][C][C][O][C][Branch2][Ring2][Ring1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][C][Branch1][C][O][C][NH2+1][O][C][Ring1][#Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=N][O],OCC1OC(OC2C(CO)OC(OC3C(O)C[NH2+]OC3CO)C(O)C2O)C(O)C(O)C1O,6.28,KEHCQZPQJOMRDX-UHFFFAOYSA-O,,,,OCC1OC(OC2C(CO)OC(OC3C(O)C[NH2+]OC3CO)C(O)C2O)C(O)C(O)C1O,
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,6.28,MQPXOVRKKPPKFZ-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][NH2+1][C][C][Ring1][#Branch1],O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1,6.28,NGOGFTYYXHNFQH-UHFFFAOYSA-O,25271908.0,This molecule is a secondary ammonium ion that is the conjugate acid of fasudil arising from the protonation of the diazepane ring; major species at pH 7.3. It is a conjugate acid of a fasudil.,,O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][C][Ring1][=Branch2][=O],COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)NC1=CC(=O)C(OC)=CC1=O,6.28,CTIUXKPDRMOIEF-UHFFFAOYSA-N,,,CHEMBL3426786,,440776.0
+[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][=N][C][=C][Ring2][Ring1][Branch1][F],CC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=CC(=O)O2)cc1F,6.28,AKNIHFDXRAOPAI-UHFFFAOYSA-N,,,,CC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=CC(=O)O2)cc1F,
+[C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][=C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][O][C][C][NH3+1],Cc1cc(C(=O)Nc2cc(Cl)cc(N3CCCCC3)c2)cc(C)c1OCC[NH3+],6.28,JDYIYIRPQKMWMM-UHFFFAOYSA-O,,,,Cc1cc(C(=O)Nc2cc(Cl)cc(N3CCCCC3)c2)cc(C)c1OCC[NH3+],
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],O=C([O-])CC(O)CCc1ccc(-c2ccccc2)cc1,6.28,ILGSIIFHQGOKKV-UHFFFAOYSA-M,,,,O=C([O-])CC(O)CCc1ccc(-c2ccccc2)cc1,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][Branch1][Ring1][C][#N][=C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring1][S][C],CCOC(=O)c1c(C(C#N)=CN)c2ccc(Cl)c(Cl)c2n1C,6.28,CXJCGSPAPOTTSF-UHFFFAOYSA-N,,,CHEMBL3185999,,
+[C][C][C][C][C][C][N+1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][C][NH3+1],CCCCC1C[N+]2CCc3cc(OC)c(OC)cc3C2CC1[NH3+],6.28,PSIJKTAVYADKTM-UHFFFAOYSA-O,,,,CCCCC1C[N+]2CCc3cc(OC)c(OC)cc3C2CC1[NH3+],
+[C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1][Branch1][=C][C][Branch1][=Branch1][N][=C][C][C][=O][C][=Branch1][C][=O][O-1][SH1+1][=Branch1][C][=O][O-1],CC(COC(=O)CCCC(=O)[O-])(C(N=CCC=O)C(=O)[O-])[SH+](=O)[O-],6.28,MMGUJQBCXIIVAU-UHFFFAOYSA-L,,,,CC(COC(=O)CCCC(=O)[O-])(C(N=CCC=O)C(=O)[O-])[SH+](=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Branch1][#C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][S][Ring2][Ring1][O],CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)c(N2CCS(=O)(=O)CC2)s1,6.28,VRPGNWGNMYKKMF-UHFFFAOYSA-N,11698246.0,"cid is 11698246,compound_name is 1-[5-Tert-Butyl-2-(1,1-Dioxidothiomorpholin-4-Yl)thiophen-3-Yl]-3-Naphthalen-1-Ylurea,cid_paras is 11698246,Molecular_Weight is 457.6,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 457.14938408,Monoisotopic_Mass is 457.14938408,Topological_Polar_Surface_Area is 115,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 732,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1929207,,340833.0
+[C][C][Branch1][C][C][N][C][=N][C][Branch1][C][N][=C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=C],CC(C)Nc1nc(N)c(C(O)c2cccnc2)s1,6.28,ZRZYHLKDUROTHI-UHFFFAOYSA-N,,,,CC(C)Nc1nc(N)c(C(O)c2cccnc2)s1,
+[O][=C][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][O][=C][Ring1][S],O=Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1,6.28,GKHZEXMYTPRFKV-UHFFFAOYSA-N,,,CHEMBL240804,,151264.0
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Branch2][=O],CN1C(=[NH2+])NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O,6.28,PNSQCPQDRVOKMA-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O,
+CC1[NH2+]C(CC[NH2+]CC2=C3C4=C5C2[Fe+10]3452678C3=C2C6C7=C38)C(O)C1O,CC1[NH2+]C(CC[NH2+]CC2=C3C4=C5C2[Fe+10]3452678C3=C2C6C7=C38)C(O)C1O,6.28,WGWVJLAYNUGVCH-UHFFFAOYSA-P,,,,CC1[NH2+]C(CC[NH2+]CC2=C3C4=C5C2[Fe+10]3452678C3=C2C6C7=C38)C(O)C1O,
+[C][C][Branch1][C][C][=C][C][C][NH1+1][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1],CC(C)=CCC[NH+](C)C1CC=C(C)CC1,6.29,GGPFTSMJRHEOJG-UHFFFAOYSA-O,,,,CC(C)=CCC[NH+](C)C1CC=C(C)CC1,
+[C][C][Branch1][C][C][=C][C][C][NH1+1][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1],CC(C)=CCC[NH+](C)C1CC=C(C)CC1,6.29,GGPFTSMJRHEOJG-UHFFFAOYSA-O,,,,CC(C)=CCC[NH+](C)C1CC=C(C)CC1,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][=N][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cccc(F)c1,6.29,GULUFDCOGAXLEP-UHFFFAOYSA-N,,,CHEMBL378160,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#C][NH1+1][Branch1][C][C][C][C][Ring2][Ring2][Ring2][C][C][N+1][Ring2][Ring1][#Branch2][Branch1][C][C][C],COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3[NH+](C)CC2)CC[N+]1(C)C,6.29,JFJZZMVDLULRGK-UHFFFAOYSA-P,,,,COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3[NH+](C)CC2)CC[N+]1(C)C,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)[O-],6.29,QNAYBMKLOCPYGJ-UHFFFAOYSA-N,57383916.0,"This molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3. It is a tautomer of an alanine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,CC([NH3+])C(=O)[O-],
+[C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],CSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F,6.29,BFNBJSXMXXQLAW-UHFFFAOYSA-N,,,CHEMBL1236215,,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][C][=C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][=C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1],NC(=[NH2+])NCCCC(NC(=O)C(CC=CCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)CC1C=CC(C2CCCCC2)CC1)C(=O)NC(CC1C=CCCC1)C(=O)NCCC1CCCCC1,6.29,RGDGYJLTQRXDLM-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC(NC(=O)C(CC=CCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)CC1C=CC(C2CCCCC2)CC1)C(=O)NC(CC1C=CCCC1)C(=O)NCCC1CCCCC1,
+[O][=C][Branch2][Ring2][Branch1][C][N+1][C][C][N][Branch2][Ring1][Branch2][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1],O=C(C[N+]1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)n1cccc1,6.29,FLWKJLXYQISTDS-UHFFFAOYSA-N,,,,O=C(C[N+]1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)n1cccc1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCC(=O)[O-],6.29,IPCSVZSSVZVIGE-UHFFFAOYSA-M,504166.0,"This molecule is a long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a fatty acid anion 16:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a hexadecanoic acid.",,CCCCCCCCCCCCCCCC(=O)[O-],
+[O][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][=Branch2],O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccccc3)cc2N1,6.29,PAZOXNQSXSODTC-UHFFFAOYSA-N,,,CHEMBL1928872,,340749.0
+[C][C][=C][Branch2][Ring1][=C][C][=N][C][=N][C][Branch1][C][N][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][NH1][Ring2][Ring1][C][C][=C][C][=C][Ring2][Ring1][Branch2][S][Branch1][C][N][=Branch1][C][=O][=O],Cc1c(-c2nc3nc(N)nc(OCC4CCCCC4)c3[nH]2)cccc1S(N)(=O)=O,6.29,MTASIWVJZCLGMA-UHFFFAOYSA-N,,,CHEMBL3110227,,401322.0
+[C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=N][N][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N][O],CC(CC(=O)[O-])c1nnc2nc(N)[nH]c(=O)c2c1O,6.29,KXEAQLNQKVKEGT-UHFFFAOYSA-M,,,,CC(CC(=O)[O-])c1nnc2nc(N)[nH]c(=O)c2c1O,
+[C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][P][N][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][Ring2],Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21,6.29,JZYCUVQYCHLFBL-UHFFFAOYSA-N,,,CHEMBL2171931,,365846.0
+[C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C],CCCCCCCCOc1ccc(C(=O)CC(O)C(=O)[O-])cc1,6.29,OGBZNFKCNDTUFT-UHFFFAOYSA-M,,,,CCCCCCCCOc1ccc(C(=O)CC(O)C(=O)[O-])cc1,
+[C][C][Branch2][Ring1][Branch2][C][=C][C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][Branch1][C][C][C][=C][C][=Branch1][C][=O][O-1],CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)[O-],6.29,JLIDBLDQVAYHNE-UHFFFAOYSA-M,7251168.0,This molecule is an abscisic acid anion derived from (+)-abscisic acid. It is a 2-cis-abscisate and an apo carotenoid sesquiterpenoid. It is a conjugate base of a (+)-abscisic acid.,,CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)[O-],
+[O][=C][N][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=C][Ring1][P],O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12,6.29,SWXDHFLZCMRYEP-UHFFFAOYSA-N,,,CHEMBL2403340,,
+[C][C][C][C][C][C][C][Branch1][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][NH2+1][C][Branch1][C][O][C][Branch1][C][C][Branch1][#Branch1][C][C][C][C][C][C][NH2+1][C][Branch1][C][O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCCCCCC(C)(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)[NH2+]C(O)C(C)(CCCCCC)[NH2+]C(O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)[O-],6.29,XARYPLBCVMHXJG-UHFFFAOYSA-N,,,,CCCCCCC(C)(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)[NH2+]C(O)C(C)(CCCCCC)[NH2+]C(O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)[O-],
+[C][O][C][=N][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=C][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][#C],COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(C(N)=O)cnc3c2)c(OC)n1,6.29,HTIWSTZLJVBFSO-UHFFFAOYSA-M,,,,COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(C(N)=O)cnc3c2)c(OC)n1,
+[C][#C][C][C][Branch2][Branch2][#C][N][C][=Branch1][C][=O][C][Branch2][#Branch1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],C#CCC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(C)NC(=O)C(CCC)NC(=O)C(C)([NH3+])c1ccccc1)C(C)CC)C(C)CC)C(C)O)C(=O)[O-],6.29,RUTLICOASXSSLF-UHFFFAOYSA-N,,,,C#CCC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(C)NC(=O)C(CCC)NC(=O)C(C)([NH3+])c1ccccc1)C(C)CC)C(C)CC)C(C)O)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][N][C][Branch1][C][N][=NH2+1][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][Ring2][Ring1][#Branch1],CC(C)CC(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1C(C(=O)NC(CO)CCCNC(N)=[NH2+])CC2CCC(O)CC21,6.3,ZRJNSRDWYFDFAT-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1C(C(=O)NC(CO)CCCNC(N)=[NH2+])CC2CCC(O)CC21,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][=C][C][C][C][C][C][C][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc(CC2CCCCC(Cc3ccc(C(N)=[NH2+])cc3)C2=O)cc1,6.3,BXYGSMRTHHSAHZ-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(CC2CCCCC(Cc3ccc(C(N)=[NH2+])cc3)C2=O)cc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],NC(=[NH2+])c1ccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc2c1,6.3,UBTZELOICBXALH-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc2c1,
+[C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C],CC(c1cccc(O)c1)[NH+](C)C,6.3,GQZXRLWUYONVCP-UHFFFAOYSA-O,,,,CC(c1cccc(O)c1)[NH+](C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(C=O)CCC(=O)[O-],6.3,CUVVCOXXJYKTHB-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(C=O)CCC(=O)[O-],
+[NH2+1][=C][Branch1][Ring1][N][=O][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH2+]=C(N=O)NCCC([NH3+])C(=O)[O-],6.3,VUTIOFDSKYVHTM-UHFFFAOYSA-O,,,,[NH2+]=C(N=O)NCCC([NH3+])C(=O)[O-],
+[NH3+1][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],6.3,HNDVDQJCIGZPNO-UHFFFAOYSA-N,773.0,"This molecule is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).",,[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],
+[NH3+1][C][Branch1][=N][C][C][O][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch1][Br][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1o[nH]c(=O)c1Br)C(=O)[O-],6.3,JRTOQOAGTSUNHA-UHFFFAOYSA-N,,,CHEMBL73698,,39721.0
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)[O-],6.3,YARBOBGBIYUVQB-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)[O-],
+[C][C][=C][C][Branch1][C][N][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][O],Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,6.3,HOUSDILKOJMENG-UHFFFAOYSA-N,,,CHEMBL87223,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][=C],CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,6.3,WPRACYICKOKGTO-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,
+[N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=O)CCC([NH3+])C(=O)[O-],6.3,ZDXPYRJPNDTMRX-UHFFFAOYSA-N,738.0,This molecule is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.,,NC(=O)CCC([NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][O][Ring1][N],CC(C)(C)c1nnc(C(=O)C2CCC[NH2+]2)o1,6.3,YUKGJYBQODPVBL-UHFFFAOYSA-O,,,,CC(C)(C)c1nnc(C(=O)C2CCC[NH2+]2)o1,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O,6.3,WZKAUYBTKYLFED-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][O][C][=N][C][=C][S][Ring1][Branch1],CC(C)C(NC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nccs1,6.3,WOLWXHDYZAKRKB-UHFFFAOYSA-O,,,,CC(C)C(NC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nccs1,
+[C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],COc1ccc2ccccc2c1CN=NC(=O)c1ccc(O)c(O)c1,6.3,LZMAVSBPUGMYDL-UHFFFAOYSA-N,,,,COc1ccc2ccccc2c1CN=NC(=O)c1ccc(O)c(O)c1,
+[C][S][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][Ring2][#Branch1][P][=O],CSCCC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2c[nH]cn2)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC1=O,6.3,ILKSZFZRHZBCDG-UHFFFAOYSA-O,,,,CSCCC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2c[nH]cn2)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC1=O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)[O-],6.3,RIHHRFSNBBBMKK-UHFFFAOYSA-K,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)[O-],
+[O][C][C][O][C][Branch2][Ring1][#Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][C][Ring1][O][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O],OCC1OC(OC2C(O)C(O)c3nccn3C2CO)C(O)C(O)C1O,6.3,CSXOUJBOYXGFCL-UHFFFAOYSA-N,,,,OCC1OC(OC2C(O)C(O)c3nccn3C2CO)C(O)C(O)C1O,
+[C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][N][Ring1][#Branch2],CC1=NC(C(=O)[O-])C(O)CN1,6.3,KIIBBJKLKFTNQO-UHFFFAOYSA-M,,,,CC1=NC(C(=O)[O-])C(O)CN1,
+[Cl][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][P][=C][Ring2][Ring1][#Branch1][Cl],Clc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1Cl,6.3,CVYWYUAQFJMLEO-UHFFFAOYSA-N,,,CHEMBL403350,,
+[C][=N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][=N],c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,6.3,ZFLJHSQHILSNCM-UHFFFAOYSA-N,210332.0,"These molecules is a member of the class of purines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by a [4-(morpholin-4-yl)phenyl]nitrilo group and a cyclohexylamino group, respectively. It has a role as an antineoplastic agent, a cell dedifferentiation agent, an adenosine A3 receptor antagonist and an Aurora kinase inhibitor. It is a member of purines, a member of morpholines, a secondary amino compound and a tertiary amino compound. It is functionally related to a 9H-purine-2,6-diamine.",CHEMBL188343,,
+[C][C][C][C][C][C][C][C][N][C][=Branch1][C][=S][N][C][C][O][C][Ring1][Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CCCCCCCCNC(=S)N1C2COC1C(O)C(O)C2O,6.3,LFSNQOFOMJLHIW-UHFFFAOYSA-N,24963032.0,"This molecule is a solid. This compound belongs to the oxepanes. These are compounds containing an oxepane ring, which is an a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. This drug targets the protein beta-glucosidase A.",,CCCCCCCCNC(=S)N1C2COC1C(O)C(O)C2O,
+[O][C][C][N][Branch2][Ring1][P][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][P][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][#Branch2],OC1CN(C2=Nc3ccccc3C(c3ccccc3)=NC2c2cccs2)C1,6.3,BKSGACYTXOQQNI-UHFFFAOYSA-N,11523636.0,"cid is 11523636,compound_name is 1-(5-phenyl-3-(thiophen-2-yl)-3H-benzo[e][1,4]diazepin-2-yl)azetidin-3-ol,cid_paras is 11523636,Molecular_Weight is 373.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 373.12488341,Monoisotopic_Mass is 373.12488341,Topological_Polar_Surface_Area is 76.4,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 594,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL519285,,178211.0
+[C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Ring2][Ring1][#Branch1],C[N+]1(C)C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2,6.3,BADPXOSJBUEVTR-UHFFFAOYSA-N,,,CHEMBL490843,,184745.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][Ring1][=Branch2],O=C([O-])c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,6.3,MYKOWOGZBMOVBJ-UHFFFAOYSA-M,,,,O=C([O-])c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,
+[C][=C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C][Ring1][O][C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],C=C1CC23CC1CCC2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)[O-],6.3,RSQSQJNRHICNNH-UHFFFAOYSA-M,44629726.0,"This molecule is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A4, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A4.",,C=C1CC23CC1CCC2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)[O-],
+[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][S],O=C(Cc1cccs1)N1CCC(c2nc(-c3cccs3)no2)CC1,6.3,SJEVDMFUHCVNPM-UHFFFAOYSA-N,,,CHEMBL1235660,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][C][=N][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,6.3,WEVYNIUIFUYDGI-UHFFFAOYSA-N,5311510.0,This molecule is a member of pyrimidines.,CHEMBL483847,,180308.0
+[C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][=C][C][Ring1][=C][Ring1][#Branch1],CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21,6.3,CYQFCXCEBYINGO-UHFFFAOYSA-N,2978.0,This molecule is a 1-benzopyran.,,CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)[O-])C(C)O,6.3,KXHKRYPAXFCURQ-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)[O-])C(C)O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)[O-])C(C)O,6.3,KXHKRYPAXFCURQ-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)[O-])C(C)O,
+[C][N][C][Branch1][Ring1][N][C][=NH1+1][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CNC(NC)=[NH+]CCCC(NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(C)C(=O)[O-])C(C)O,6.3,LQAMBCJHIMMPQR-UHFFFAOYSA-P,,,,CNC(NC)=[NH+]CCCC(NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(C)C(=O)[O-])C(C)O,
+[C][C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CC1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12,6.3,GKQIKYWYJQQLLD-UHFFFAOYSA-N,,,,CC1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][O][C][=Branch1][C][=O][O-1],COc1ccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)cc1C(=O)[O-],6.3,HBYORZQNJPQOQI-UHFFFAOYSA-M,,,,COc1ccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)cc1C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,6.3,VXDWXTHZJXLXRX-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[O][=C][C][O][C][=C][Branch2][Ring2][=Branch2][C][C][NH2+1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][NH2+1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Ring2][Ring2][C][N][Ring2][Ring2][=Branch1],O=C1COc2c(CC[NH2+]CCN(C(=O)CC[NH2+]CCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1,6.3,LIBVHXXKHSODII-UHFFFAOYSA-P,,,,O=C1COc2c(CC[NH2+]CCN(C(=O)CC[NH2+]CCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1],O=C([O-])C(=O)NC(CSCc1ccc2ccccc2c1)C(=O)[O-],6.3,TUTBXYUXRIILSH-UHFFFAOYSA-L,,,,O=C([O-])C(=O)NC(CSCc1ccc2ccccc2c1)C(=O)[O-],
+[C][NH1+1][Branch2][Ring1][Branch2][C][C][O][C][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][C][Ring1][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C[NH+](CC1OC(n2ccc(=O)[nH]c2=O)CC1O)C(c1ccccc1)c1ccccc1,6.3,GMULPQZINUAVEX-UHFFFAOYSA-O,,,,C[NH+](CC1OC(n2ccc(=O)[nH]c2=O)CC1O)C(c1ccccc1)c1ccccc1,
+[O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][=C][Ring2][Ring1][Ring1],Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1,6.3,ZFGXZJKLOFCECI-UHFFFAOYSA-N,753704.0,This molecule is a substituted aniline.,CHEMBL1076555,,214687.0
+[C][C][=C][C][=C][Branch1][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1,6.3,YTFPNQZFSVSZGW-UHFFFAOYSA-N,,,CHEMBL2181721,,368510.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][C][Ring1][#C][C][=C][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1],COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(COC(=O)CCC(=O)[O-])CC2)cc1NC(=O)CCC(=O)[O-],6.3,PRDHHOYRFMTLDT-UHFFFAOYSA-L,,,,COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(COC(=O)CCC(=O)[O-])CC2)cc1NC(=O)CCC(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][N][=C][C][NH1][C][=Branch1][C][=O][N][Branch1][=N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][=C][Ring2][Ring1][O],COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccn3)c12,6.3,VUVUVNZRUGEAHB-UHFFFAOYSA-N,52912189.0,This molecule is an imidazoquinoline.,,COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccn3)c12,
+[C][O][C][=N][C][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],COc1nc2c(Nc3ccccc3C(C)(C)C)c(C(=O)[O-])cnc2cc1-c1c(C)noc1C,6.3,QUTQSJXZMOFFDU-UHFFFAOYSA-M,,,,COc1nc2c(Nc3ccccc3C(C)(C)C)c(C(=O)[O-])cnc2cc1-c1c(C)noc1C,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][=C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring2][=Branch2][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][O][C][Ring2][Ring2][=Branch2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,6.3,GVXWGQLSDZJHFY-UHFFFAOYSA-M,145944484.0,This molecule is a glucosamine oligosaccharide and a monocarboxylic acid anion.,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O],COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O,6.3,FRAOYGZBTRQIIP-UHFFFAOYSA-N,,,CHEMBL3343033,,428944.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,6.3,OWXORKPNCHJYOF-UHFFFAOYSA-N,,,CHEMBL319467,,
+[C][C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][Branch1][N][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring1][#C][Br][NH1][N][=Ring2][Ring1][=Branch1],Cc1cc(Nc2nc(NCCc3cccnc3)ncc2Br)[nH]n1,6.3,UOHJGIQDKUHCQV-UHFFFAOYSA-N,,,CHEMBL2088089,,358512.0
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)[O-],6.3,NTQCLHOMJFJGFP-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][N][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][NH1][N][=C][C][=Ring1][Branch1][S][Ring2][Ring1][=C][=Branch1][C][=O][=O],CN1c2ccc(-c3ccc(C(=O)N4CCC(CCO)CC4)cc3)cc2-c2[nH]ncc2S1(=O)=O,6.3,FADYFQASOSLUAS-UHFFFAOYSA-N,,,CHEMBL2333434,,379372.0
+[O][C][=C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][N][=C][Ring1][P][O],Oc1cc2ccc(-c3ccc(F)cc3)cc2nc1O,6.3,YFFXAOFQLPIPER-UHFFFAOYSA-N,,,CHEMBL2386739,,
+[C][=C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=Branch1][N][C][=N][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][#C][N][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=N],C=CC(=O)N1CCC(Nc2nc(C[NH+]3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1,6.3,LZANMDGKZJPQIB-UHFFFAOYSA-O,,,,C=CC(=O)N1CCC(Nc2nc(C[NH+]3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1,
+[C][C][=C][C][=C][Branch2][Ring2][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Ring2][Ring1][=Branch1],Cc1ccc(-c2ccc(C(=O)[O-])c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12,6.3,DEQMGQKUTHTLOR-UHFFFAOYSA-M,,,,Cc1ccc(-c2ccc(C(=O)[O-])c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][C][Branch1][C][O][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC(C(=O)[O-])[NH+]1C(O)CCC1C(=O)[O-],6.3,LQRXYYHMBLBOLF-UHFFFAOYSA-N,,,,NC(=[NH2+])NCCCC(C(=O)[O-])[NH+]1C(O)CCC1C(=O)[O-],
+[C][=C][C][C][C][Branch2][Ring2][=C][O][C][C][C][Branch1][C][O][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][C][Cl][C][=Ring1][#Branch1][Cl][C][Branch1][C][O][C][Branch1][C][C][O][Ring2][Ring1][=Branch1][C][C][=C][C][Branch1][C][C][C][Branch2][Branch1][Branch2][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch2][Ring1][=C][C][O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring1][#C][O][C][C][Ring2][Ring1][#Branch2][=O][C][Ring2][Branch1][#C][Ring2][Ring2][Ring2],C=C1CCC(OC2CC(O)(C(C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(O)C(C)O2)C2C=CC(C)C(C(O)=C3C(=O)C(C(C)C)N(C4OC(C)C(OC(N)=O)C(OC(C)=O)C4OC)C3=O)C12,6.3,IKNUYGJLHHAVHT-UHFFFAOYSA-N,139587757.0,This molecule is a natural product found in Amycolatopsis with data available.,,C=C1CCC(OC2CC(O)(C(C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(O)C(C)O2)C2C=CC(C)C(C(O)=C3C(=O)C(C(C)C)N(C4OC(C)C(OC(N)=O)C(OC(C)=O)C4OC)C3=O)C12,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=C][C],CC(=O)N1c2ccc(-c3ccc(C[NH+]4CCCCC4)cc3)cc2C(Nc2ccccc2)CC1C,6.3,HHLPOWRWLBEWKR-UHFFFAOYSA-O,,,,CC(=O)N1c2ccc(-c3ccc(C[NH+]4CCCCC4)cc3)cc2C(Nc2ccccc2)CC1C,
+[N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Nc1c(C(=O)c2cccc(OC3CC[NH2+]CC3)c2)cnn1-c1ccc(F)cc1,6.31,QKZZJXRGCHXIAI-UHFFFAOYSA-O,,,,Nc1c(C(=O)c2cccc(OC3CC[NH2+]CC3)c2)cnn1-c1ccc(F)cc1,
+[O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F],O=CCOc1ccccc1-c1ccc(F)c(F)c1F,6.31,SHBOZVYTDQJORM-UHFFFAOYSA-N,11565199.0,"cid is 11565199,compound_name is 2-[2-(2,3,4-Trifluorophenyl)phenoxy]acetaldehyde,cid_paras is 11565199,Molecular_Weight is 266.21,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 266.05546401,Monoisotopic_Mass is 266.05546401,Topological_Polar_Surface_Area is 26.3,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 300,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL387619,,140907.0
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)[O-],6.31,KDXKERNSBIXSRK-UHFFFAOYSA-O,5242389.0,"This molecule is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate base of a lysinium(2+). It is a conjugate acid of a lysine.",,[NH3+]CCCCC([NH3+])C(=O)[O-],
+[C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)[O-])C(C)O,6.31,AIOHVANYEWYYIS-UHFFFAOYSA-M,,,,CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)[O-])C(C)O,
+[C][S][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][S][S][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1][N][C][Ring2][#Branch2][=Branch2][=O],CSCCC1NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C([NH3+])CO)CSSCC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc2cnc[nH]2)C(=O)[O-])NC1=O,6.31,GLWKMAWHYXLZAY-UHFFFAOYSA-L,,,,CSCCC1NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C([NH3+])CO)CSSCC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc2cnc[nH]2)C(=O)[O-])NC1=O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-],6.31,UUNNUENETDBNPB-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-],
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.31,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCC(=O)[O-],6.31,IPCSVZSSVZVIGE-UHFFFAOYSA-M,504166.0,"This molecule is a long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a fatty acid anion 16:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a hexadecanoic acid.",,CCCCCCCCCCCCCCCC(=O)[O-],
+[C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][C][N][C][Ring1][Branch1][=O],COC(=O)NC(CC(C)C)C(=O)NC(CO)CC1CCNC1=O,6.31,CPRRHERYRRXBRZ-UHFFFAOYSA-N,,,,COC(=O)NC(CC(C)C)C(=O)NC(CO)CC1CCNC1=O,
+[C][N+1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][C][C][C][C][Ring1][O],C[N+]1(CCCC(=O)[O-])CCCC1,6.31,MXRVDXQFAGJLAO-UHFFFAOYSA-N,21578869.0,"cid is 21578869,compound_name is 4-(1-Methylpyrrolidin-1-ium-1-yl)butanoate,cid_paras is 21578869,Molecular_Weight is 171.24,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 171.125928785,Monoisotopic_Mass is 171.125928785,Topological_Polar_Surface_Area is 40.1,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 156.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C[N+]1(CCCC(=O)[O-])CCCC1,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1C=C(C(=O)[O-])CC([NH3+])C1NC(C)=O,6.31,NENPYTRHICXVCS-UHFFFAOYSA-N,,,CHEMBL3417720,,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,6.31,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,6.31,KZNIFHPLKGYRTM-UHFFFAOYSA-N,5280443.0,"This molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells. It has a role as a metabolite and an antineoplastic agent. It is a conjugate acid of an apigenin-7-olate., This molecule is a natural product found in Verbascum lychnitis, Carex fraseriana, and other organisms with data available., This molecule is a plant-derived flavonoid that has significant promise as a skin cancer chemopreventive agent. This molecule inhibits the expression of involucrin (hINV), a marker of keratinocyte differentiation, is increased by differentiating agents via a protein kinase Cdelta (PKCdelta), Ras, MEKK1, MEK3 cascade that increases AP1 factor level and AP1 factor binding to DNA elements in the hINV promoter. This molecule suppresses the 12-O-tetradeconylphorbol-13-acetate-dependent increase in AP1 factor expression and binding to the hINV promoter and the increase in hINV promoter activity. This molecule also inhibits the increase in promoter activity observed following overexpression of PKCdelta, constitutively active Ras, or MEKK1. The suppression of PKCdelta activity is associated with reduced phosphorylation of PKCdelta-Y311. Activation of hINV promoter activity by the green tea polyphenol, (-)-epigellocathecin-3-gallate, is also inhibited by apigenin, suggesting that the two chemopreventive agents can produce opposing actions in keratinocytes. (A7924). This molecule, a flavone abundantly found in fruits and vegetables, exhibits antiproliferative, anti-inflammatory, and antimetastatic activities through poorly defined mechanisms. This flavonoid provides selective activity to promote caspase-dependent-apoptosis of leukemia cells and uncover an essential role of PKCdelta during the induction of apoptosis by apigenin. (A7925). This molecule markedly induces the expression of death receptor 5 (DR5) and synergistically acts with exogenous soluble recombinant human tumor necrosis factor-related apoptosis-inducing ligand (TRAIL) to induce apoptosis in malignant tumor cells. On the other hand, apigenin-mediated induction of DR5 expression is not observed in normal human peripheral blood mononuclear cells. Moreover, apigenin does not sensitize normal human peripheral blood mononuclear cells to TRAIL-induced apoptosis. (A7926).",CHEMBL28,,
+[C][C][C][=C][C][Branch1][S][S][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][Ring1][Branch2][=N][C][Branch2][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring2][Ring1][P],CCc1cc(Sc2ncc(C(=O)[O-])[nH]2)nc(C2CCCCC2C(=O)NCc2ccc(Cl)c(Cl)c2)n1,6.31,WDSSLFWZPVPKKI-UHFFFAOYSA-M,,,,CCc1cc(Sc2ncc(C(=O)[O-])[nH]2)nc(C2CCCCC2C(=O)NCc2ccc(Cl)c(Cl)c2)n1,
+[C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1+1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P],CC(c1cccc2ccccc12)[NH+]1CCC(C(=O)NCc2ccc(F)cc2)CC1,6.31,VTAUBQMDNJOEAK-UHFFFAOYSA-O,,,,CC(c1cccc2ccccc12)[NH+]1CCC(C(=O)NCc2ccc(F)cc2)CC1,
+[C][N][C][Branch1][C][O][=C][Branch1][P][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][S][C][Ring1][S][=S],Cn1c(O)c(Cc2c(Cl)ccc(Cl)c2Cl)sc1=S,6.31,RJXYWGIGKDYACW-UHFFFAOYSA-N,,,,Cn1c(O)c(Cc2c(Cl)ccc(Cl)c2Cl)sc1=S,
+[O][=C][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O],O=C(CCCCCCC(=O)Nc1ccccc1)NO,6.32,WAEXFXRVDQXREF-UHFFFAOYSA-N,5311.0,"This molecule is an oral histone deacetylase inhibitor and antineoplastic agent that is approved for use in refractory or relapsed cutaneous T cell lymphoma. This molecule is associated with modest rate of minor serum enzyme elevations during therapy, but has not been linked to cases of clinically apparent liver injury.",CHEMBL98,,
+[O][C][C][O][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O],OCC1O[NH2+]CC(O)C1O,6.32,KHVCOYGKHDJPBZ-UHFFFAOYSA-O,,,,OCC1O[NH2+]CC(O)C1O,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][Branch1][C][C][C][C][Ring1][#Branch1],CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)CC2,6.32,UQKSYQYWUHUIEH-UHFFFAOYSA-N,,,CHEMBL388313,,143627.0
+[C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1],C[NH+]1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,6.32,ZNRGQMMCGHDTEI-UHFFFAOYSA-O,2063311.0,"This molecule is an organic cation that is the conjugate acid of tropisetron, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tropisetron.",,C[NH+]1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,
+[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][=Branch2],Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1,6.32,FOHZGCHKLPIBBX-UHFFFAOYSA-N,,,CHEMBL273158,,
+[C][C][Branch1][C][C][=C][C][N][Branch1][Ring2][C][C][NH3+1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2],CC(C)=CCN(CC[NH3+])S(=O)(=O)c1ccc(C(N)=O)cc1,6.32,VMSIIENOZPAUKD-UHFFFAOYSA-O,,,,CC(C)=CCN(CC[NH3+])S(=O)(=O)c1ccc(C(N)=O)cc1,
+[C][C][Branch1][C][C][=C][C][N][Branch2][Ring2][Branch2][C][C][NH2+1][C][C][Ring1][Branch1][N][Branch1][Branch2][C][C][=C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2],CC(C)=CCN(C1C[NH2+]CC1N(CC=C(C)C)S(=O)(=O)c1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C(N)=O)cc1,6.32,SNNQNFFJBMXSFD-UHFFFAOYSA-O,,,,CC(C)=CCN(C1C[NH2+]CC1N(CC=C(C)C)S(=O)(=O)c1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C(N)=O)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccccc1)C(=O)[O-],6.32,VGGGPCQERPFHOB-UHFFFAOYSA-N,3238.0,This molecule is a peptide.,CHEMBL1161364,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch2][Ring2][=Branch1][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][=N][N][Ring2][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1],Nc1ncnc2c1c(Cc1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)nn2C1CCCC1,6.32,RKZUINFXRREENO-UHFFFAOYSA-N,,,,Nc1ncnc2c1c(Cc1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)nn2C1CCCC1,
+[O][C][C][O][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch2][=Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][=Branch1][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Branch1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][#C][O][C][Ring2][Ring2][#C][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O][C][Branch1][C][O][C][Ring2][Ring2][S][O][C][Branch1][C][O][C][Ring2][Branch1][O][O][C][Branch1][C][O][C][Ring2][=Branch1][=Branch1][O],OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,6.32,WHGYBXFWUBPSRW-UHFFFAOYSA-N,320761.0,This molecule is a natural product found in Taxus cuspidata with data available.,,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,
+[O][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C][Branch1][P][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][NH2+1][C][Ring1][=Branch1][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],O=C(c1cc2cc(F)ccc2[nH]1)N1CC2(CC[NH+](C3CCC[NH2+]C3)C2)c2ccccc21,6.32,ABNVVKAVWJYHCL-UHFFFAOYSA-P,,,,O=C(c1cc2cc(F)ccc2[nH]1)N1CC2(CC[NH+](C3CCC[NH2+]C3)C2)c2ccccc21,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCC(=O)[O-],6.32,TUNFSRHWOTWDNC-UHFFFAOYSA-M,4075158.0,"This molecule is a long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 14:0, a 2-saturated fatty acid anion, an omega-methyl fatty acid anion and a 2,3-saturated fatty acid(1-). It is a conjugate base of a tetradecanoic acid.",,CCCCCCCCCCCCCC(=O)[O-],
+[C][O][C][=C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][S][=C][Ring2][Ring1][P][C],COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c1C,6.32,JXXRMCOYDPMQEY-UHFFFAOYSA-N,,,CHEMBL2204507,,369078.0
+[O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,6.32,WXNRYSGJLQFHBR-UHFFFAOYSA-N,,,CHEMBL3185091,,
+[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][C][C][C][C][Ring1][#Branch2],CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2,6.32,YKJXQZGJGDTEOC-UHFFFAOYSA-N,124312549.0,"cid is 124312549,compound_name is 4-hydroxy-3-[(1R)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one,cid_paras is 124312549,Molecular_Weight is 298.4,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 298.15689456,Monoisotopic_Mass is 298.15689456,Topological_Polar_Surface_Area is 46.5,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 495,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL297888,,
+[C][C][C][Branch1][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)CC,6.33,ALSIQQZDDVYIOE-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)CC,
+[C][C][Branch1][C][C][=C][C][C][NH1+1][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1],CC(C)=CCC[NH+](C)C1CC=C(C)CC1,6.33,GGPFTSMJRHEOJG-UHFFFAOYSA-O,,,,CC(C)=CCC[NH+](C)C1CC=C(C)CC1,
+[O][=C][Branch1][C][O-1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1][Br],O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NCc3ccccc3)c2)c1Br,6.33,XEQPGVUGYAUMSA-UHFFFAOYSA-L,,,,O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NCc3ccccc3)c2)c1Br,
+[C][NH2+1][C][C][N+1][C][C][C][Branch2][Ring1][=C][C][=C][C][=C][NH1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][F][C][Ring1][=C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],C[NH2+]CC[N+]1CCC(c2ccc3[nH]c(-c4ccccc4OC)c(F)c3c2)CC1,6.33,RLPKBJMMPOGTCF-UHFFFAOYSA-O,,,,C[NH2+]CC[N+]1CCC(c2ccc3[nH]c(-c4ccccc4OC)c(F)c3c2)CC1,
+[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],Cc1[nH]c2ccccc2c1CCNC(=O)c1cccs1,6.33,ACAKNPKRLPMONU-UHFFFAOYSA-N,,,CHEMBL1234574,,
+[C][C][=C][C][=C][C][Branch2][Branch1][=Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][=C][Ring2][Ring2][Branch1],Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ccnc4ccc(N)cc34)cc2)c1,6.33,MKHUGLZLKVCOGF-UHFFFAOYSA-N,,,CHEMBL570904,,204313.0
+[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][#Branch2][C][C][Ring1][=N],CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1,6.33,YEGCCSKZPHGALE-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1,
+[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][Ring1][=Branch2][=N][Ring2][Ring1][=C],CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)C2=NC(=O)C(C#N)C=N2)=N1,6.33,VGSBGSMQUXIMMG-UHFFFAOYSA-N,,,,CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)C2=NC(=O)C(C#N)C=N2)=N1,
+[O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1],Oc1cc(F)ccc1CNc1ncccc1-c1ncccn1,6.33,YTVDOVJPKJLMHL-UHFFFAOYSA-N,,,CHEMBL3613794,,448073.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][NH1][Ring1][Branch1],CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,6.34,QAHXABIFJPGWDD-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,
+[C][C][=N][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][S][Ring1][P][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][#C],Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1,6.34,IVTVGDXNLFLDRM-UHFFFAOYSA-L,,,,Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1,
+[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring2][Ring2][=O],CNC(=O)NC(=[NH2+])NCCCC1NC(=O)C(C)NC(=O)CC(C(=O)[O-])NC(=O)CC(C(=O)[O-])NC(=O)C(Cc2ccccc2)N(C)C1=O,6.34,UHBHXSDKGLPPGO-UHFFFAOYSA-M,,,,CNC(=O)NC(=[NH2+])NCCCC1NC(=O)C(C)NC(=O)CC(C(=O)[O-])NC(=O)CC(C(=O)[O-])NC(=O)C(Cc2ccccc2)N(C)C1=O,
+[N][#C][C][=C][C][=C][Branch2][Ring2][Ring1][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][Br][=C][Ring1][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2],N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1,6.34,GHDKYBCUDPSXGJ-UHFFFAOYSA-N,,,CHEMBL108483,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1,6.34,OOHYJGNSESWEFT-UHFFFAOYSA-N,,,CHEMBL200255,,
+[C][C][C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=N],CC1CC(C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N2CCOCC2)C1,6.34,DELARNBPJXTDBD-UHFFFAOYSA-N,24764443.0,"cid is 24764443,compound_name is N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide,cid_paras is 24764443,Molecular_Weight is 480.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 479.14197,Monoisotopic_Mass is 479.14197,Topological_Polar_Surface_Area is 79,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 616.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1CC(C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N2CCOCC2)C1,
+[C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][N][C][=C][Branch2][Ring1][N][C][Branch1][C][C][Branch1][P][NH2+1][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][C][N][=N][Ring2][Ring1][=Branch1],CCCCC(C(C)=O)n1cc(C(C)([NH2+]Cc2ccc3ncccc3c2)C(C)C)nn1,6.34,XHOTUPQHXLRCJV-UHFFFAOYSA-O,,,,CCCCC(C(C)=O)n1cc(C(C)([NH2+]Cc2ccc3ncccc3c2)C(C)C)nn1,
+[C][C][=Branch1][S][=N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring1][N],CC(=NNc1nc2ccccc2s1)c1ccc(-c2cccc(S(=O)(=O)NC(=O)CCCCCc3ccccc3)c2)o1,6.34,ZGVBPNIFKPDHBC-UHFFFAOYSA-N,,,,CC(=NNc1nc2ccccc2s1)c1ccc(-c2cccc(S(=O)(=O)NC(=O)CCCCCc3ccccc3)c2)o1,
+[O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][O],O=C(CC12CC3CC(CC(C3)C1)C2)NO,6.34,JKZCKUGJZBWOQO-UHFFFAOYSA-N,,,CHEMBL2336721,,380685.0
+CC1[NH2+]C(CC[NH2+]CCCC2=C3C4=C5C2[Fe+10]3452678C3=C2C6C7=C38)C(O)C1O,CC1[NH2+]C(CC[NH2+]CCCC2=C3C4=C5C2[Fe+10]3452678C3=C2C6C7=C38)C(O)C1O,6.34,PZLRYMMLFFXQDX-UHFFFAOYSA-P,,,,CC1[NH2+]C(CC[NH2+]CCCC2=C3C4=C5C2[Fe+10]3452678C3=C2C6C7=C38)C(O)C1O,
+[O][=C][NH1][C][S][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],O=c1[nH]c2sccc2c2ccccc12,6.34,LQJVOLSLAFIXSV-UHFFFAOYSA-N,,,CHEMBL3108871,,400707.0
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1],Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,6.34,PHXJVRSECIGDHY-UHFFFAOYSA-P,,,,Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,
+[O][=C][Branch1][C][O-1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])CC(Cc1ccccc1)C(=O)[O-],6.35,GTOFKXZQQDSVFH-UHFFFAOYSA-L,5043349.0,This molecule is a dicarboxylic acid dianion that is the conjugate base of 2-benzylsuccinic acid. It has a role as a bacterial xenobiotic metabolite. It is functionally related to a succinate(2-). It is a conjugate base of a 2-benzylsuccinic acid.,,O=C([O-])CC(Cc1ccccc1)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1,6.35,LMGQGPVCSYOMNS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1,6.35,LMGQGPVCSYOMNS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1,
+[C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][=C][C],CC=CCC(C)C(O)C1C(=O)NC(CCCO)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,6.35,LMYSMWRGUZMLGF-UHFFFAOYSA-N,,,,CC=CCC(C)C(O)C1C(=O)NC(CCCO)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Ring2][=O],CC(=O)NC(Cc1ccc(CC(=O)[O-])c(C(=O)[O-])c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,6.35,CEKLBQMULVLLTD-UHFFFAOYSA-L,,,,CC(=O)NC(Cc1ccc(CC(=O)[O-])c(C(=O)[O-])c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CO)NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-],6.35,WQIRPRKRADILRU-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(CO)NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-],
+[C][C][Branch1][C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][S][N][C][=C][C][Branch1][C][N][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Branch1],CC(C)C(CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,6.35,RAMROQQYRRQPDL-UHFFFAOYSA-N,9549304.0,"cid is 9549304,compound_name is 2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropylpurin-2-YL}amino)-3-methylbutan-1-OL,cid_paras is 9549304,Molecular_Weight is 403.9,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 403.1887362,Monoisotopic_Mass is 403.1887362,Topological_Polar_Surface_Area is 114,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 497,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)C(CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1,
+[O][=C][Branch1][C][O-1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][C][O],O=C([O-])c1cn2c(n1)C(O)C(O)C(O)C2CO,6.35,RYZHANTZYYFSGC-UHFFFAOYSA-M,,,,O=C([O-])c1cn2c(n1)C(O)C(O)C(O)C2CO,
+[C][O][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][N][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring1][=C][=O][=C][Ring2][Ring2][=Branch1],COc1cccc(CN2CC(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1,6.35,MCBWJRZWLSXSBN-UHFFFAOYSA-O,,,,COc1cccc(CN2CC(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][NH1+1][Ring1][N][Ring1][#Branch1],OCC1C(O)C(O)C2C(O)C(O)C[NH+]12,6.35,AXTGOJVKRHFYBT-UHFFFAOYSA-O,,,,OCC1C(O)C(O)C2C(O)C(O)C[NH+]12,
+[C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=O],Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,6.35,RHMXXJGYXNZAPX-UHFFFAOYSA-N,3220.0,"This molecule appears as orange needles or powder. (NTP, 1992)",CHEMBL289277,,
+[C][NH1+1][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][C][=N][N][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=Ring1][#C][Ring1][N][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],C[NH+](C)CC(O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1,6.35,GBRORGYPYNNDGL-UHFFFAOYSA-O,,,,C[NH+](C)CC(O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][Ring1][N][C][C][C][C][C][Ring1][S][=C][Ring2][Ring1][Branch2],NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCCC3)c1,6.35,GKBQRPKZHUFGOB-UHFFFAOYSA-M,,,,NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)[O-])c42)CCCCC3)c1,
+[NH3+1][C][Branch1][P][C][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)[O-],6.35,HEHLSRRDKJVHOM-UHFFFAOYSA-N,,,,[NH3+]C(Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)[O-],
+[O][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2,6.35,ZDINVWCJHPMIKS-UHFFFAOYSA-N,,,CHEMBL1738733,,322878.0
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring1][Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][O][C][Ring2][Ring1][C][O],Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])CO)C(O)C1O,6.35,HQXFJGONGJPTLZ-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])CO)C(O)C1O,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][C],COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,6.35,SQVXWIUVAILQRH-UHFFFAOYSA-N,5320693.0,"This molecule is a natural product found in Hedysarum polybotrys, Fordia cauliflora, and other organisms with data available.",CHEMBL16751,,6077.0
+[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N],CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=N1,6.35,ASNJXTHXWLJRAC-UHFFFAOYSA-M,,,,CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=N1,
+[C][O][C][=C][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=N][Ring1][Branch2][=C][Ring1][=C],COc1cccc(-c2ccc(O)c(O)n2)c1,6.35,QEIPBKOIMJTHFL-UHFFFAOYSA-N,,,,COc1cccc(-c2ccc(O)c(O)n2)c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],NC(=[NH2+])c1cc2c(I)cccc2s1,6.36,YERQOXAYAFWFEJ-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2c(I)cccc2s1,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=N],CC(C)c1ccc(NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F)cc1,6.36,BEGRGCCTDSKILY-UHFFFAOYSA-O,,,,CC(C)c1ccc(NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F)cc1,
+[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Branch1][C][F][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][Ring1][O],CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O,6.36,NSUDDASMRZSVON-UHFFFAOYSA-O,,,,CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O,
+[O][=C][C][C][C][C][=C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch1],O=C1CCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1,6.36,AQKZYZQONWDDLS-UHFFFAOYSA-N,,,,O=C1CCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1,
+[C][NH1+1][C][C][N][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][NH1][N][=C][C][=Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][#C],C[NH+]1CCN(c2ccc(C(=O)Nc3[nH]nc4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1,6.36,BMCKWRUTJXVUFF-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2ccc(C(=O)Nc3[nH]nc4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][S][O][C][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],O=C([O-])C1(O)CC(O)C(O)C(OCc2ccc3sccc3c2)=C1Cc1ccc2sccc2c1,6.36,MGSLLSIRNDMRFT-UHFFFAOYSA-M,,,,O=C([O-])C1(O)CC(O)C(O)C(OCc2ccc3sccc3c2)=C1Cc1ccc2sccc2c1,
+[O][=C][C][=Branch1][Ring1][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1],O=C1C(=NO)c2cc(F)ccc2N1Cc1cc(F)cc2c1OCOC2,6.36,DXIHOIDYHQSQKJ-UHFFFAOYSA-N,,,,O=C1C(=NO)c2cc(F)ccc2N1Cc1cc(F)cc2c1OCOC2,
+[C][C][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][C][Ring1][=N][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1],CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(=O)CCC12,6.36,GTMOGHHWTKSVCD-UHFFFAOYSA-N,,,,CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(=O)CCC12,
+[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,6.36,WLWBANYDSJWZBI-UHFFFAOYSA-N,,,,CC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,
+[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,6.36,WLWBANYDSJWZBI-UHFFFAOYSA-N,,,,CC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,
+[C][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring1][#C][Ring2][Ring1][Ring1],Cn1c(=O)[nH]c2ncc(-c3cccc(C(N)=O)c3)cc21,6.36,ROERWVFKCQTDPS-UHFFFAOYSA-N,,,CHEMBL1956642,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCCCC(=O)[O-],6.36,QIQXTHQIDYTFRH-UHFFFAOYSA-M,3033836.0,"This molecule is a fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 18:0 and a 2-saturated fatty acid anion. It is a conjugate base of an octadecanoic acid.",,CCCCCCCCCCCCCCCCCC(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Branch1][Ring2][C][=C][C][=C][C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Ring1],COc1ccc(-c2cccc(S(=O)(=O)N3CCN(c4nccnc4-c4ccc(OC)cc4)CC3)c2)cc1,6.36,IQVDMFYVPSHFEP-UHFFFAOYSA-N,,,CHEMBL2152124,,362240.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][N][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][#Branch2],COc1ccc2c(c1)C1=NN(C(=O)CO)C(c3ccc(OC(F)(F)F)c(F)c3)C1CC2,6.36,RPGVJSZQQKMKSB-UHFFFAOYSA-N,,,,COc1ccc2c(c1)C1=NN(C(=O)CO)C(c3ccc(OC(F)(F)F)c(F)c3)C1CC2,
+[C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][C][=Branch1][C][=NH2+1][O][C][C][Ring2][Ring1][=Branch2][F],CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OCC1F,6.36,ALKHFUPBQSAGMS-UHFFFAOYSA-O,,,,CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OCC1F,
+[C][C][=C][C][=C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#C][N],Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1N,6.36,SYKJXMUROJUIOL-UHFFFAOYSA-K,,,,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1N,
+[C][C][=C][C][C][Branch1][C][C][C][C][C][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch2],CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1,6.36,CYSHNJQMYORNJI-UHFFFAOYSA-N,496289.0,"This molecule is a natural product found in Ferula kuhistanica, Ferula communis, and other organisms with data available.",,CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1,
+[C][O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C],COc1ccc(-c2ccc[nH]c2=O)cc1C(C)(C)C,6.36,JFZKILSPVGSTPQ-UHFFFAOYSA-N,,,CHEMBL2324313,,
+[C][S][C][C][C][Branch2][O][Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-],6.36,ATSZEFFCNOTWHG-UHFFFAOYSA-K,,,,CSCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-],
+[O][=C][Branch2][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N],O=C(c1cn(Cc2ccccc2)cn1)N1CCN(c2ccccc2Cl)CC1,6.36,ITFKVPSANNTLSY-UHFFFAOYSA-N,,,CHEMBL3288135,,421339.0
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OC1COC(O)C(O)C1O,6.36,SRBFZHDQGSBBOR-UHFFFAOYSA-N,229.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL14343,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)[O-],6.37,KOTUIJBXPGUBTH-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][C][O],CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,6.37,FPIPGXGPPPQFEQ-UHFFFAOYSA-N,1071.0,"This molecule is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a primary allylic alcohol and a retinoid.",,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,
+[C][O][C][=Branch1][C][=O][C][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH1+1][C][C][C][Branch1][#C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],COC(=O)C(NC(=O)C(NC(=O)C(C)[NH+]1CCC(C(C)NC(=O)C(C)[NH3+])=CC(Cc2ccccc2)C1)C(C)C)C(C)C,6.37,AAROLUGLGDXGEZ-UHFFFAOYSA-P,,,,COC(=O)C(NC(=O)C(NC(=O)C(C)[NH+]1CCC(C(C)NC(=O)C(C)[NH3+])=CC(Cc2ccccc2)C1)C(C)C)C(C)C,
+[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCC=CCCCCCCCC(=O)[O-],6.37,ZQPPMHVWECSIRJ-UHFFFAOYSA-M,91436.0,This molecule is an octadecenoate in which the double bond is at C-9. It is a conjugate base of an octadec-9-enoic acid.,,CCCCCCCCC=CCCCCCCCC(=O)[O-],
+[C][C][C][C][O][C][C][C][C][C][C][Branch1][Branch2][C][Branch1][Ring1][C][=O][C][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][P][Ring1][=N],CCCCOC1CCCC2C(C(C=O)CC)N=C(C(=O)[O-])C12,6.37,DXLYKEFRKCVLNW-UHFFFAOYSA-M,,,,CCCCOC1CCCC2C(C(C=O)CC)N=C(C(=O)[O-])C12,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],6.37,KRKNYBCHXYNGOX-UHFFFAOYSA-K,31348.0,"This molecule is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).",,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],
+[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,6.37,IEDVJHCEMCRBQM-UHFFFAOYSA-N,5578.0,"This molecule is an odorless white powder. Bitter taste. (NTP, 1992), This molecule is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine., This molecule is an antifolate antibacterial agent that inhibits bacterial dihydrofolate reductase (DHFR), a critical enzyme that catalyzes the formation of tetrahydrofolic acid (THF) - in doing so, it prevents the synthesis of bacterial DNA and ultimately continued bacterial survival. This molecule is often used in combination with [sulfamethoxazole] due to their complementary and synergistic mechanisms but may be used as a monotherapy in the treatment and/or prophylaxis of urinary tract infections. It is structurally and chemically related to [pyrimethamine], another antifolate antimicrobial used in the treatment of plasmodial infections., This molecule is a Dihydrofolate Reductase Inhibitor Antibacterial. The mechanism of action of trimethoprim is as a Dihydrofolate Reductase Inhibitor, and Cytochrome P450 2C8 Inhibitor, and Organic Cation Transporter 2 Inhibitor., This molecule is a synthetic derivative of trimethoxybenzyl-pyrimidine with antibacterial and antiprotozoal properties.  As a pyrimidine inhibitor of bacterial dihydrofolate reductase, trimethoprim binds tightly to the bacterial enzyme, blocking the production of tetrahydrofolic acid from dihydrofolic acid.  The antibacterial activity of this agent is potentiated by sulfonamides. (NCI04)",CHEMBL22,,
+[NH3+1][C][C][C][N][Branch2][Ring1][N][C][=N][C][=N][C][NH1][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][Ring1][P][=Ring1][=N][C][C][O][Ring2][Ring1][#Branch1],[NH3+]CC1CN(c2ncnc3[nH]cc(-c4cccc(CO)c4)c23)CCO1,6.37,XYTDDDZEIXYDNO-UHFFFAOYSA-O,,,,[NH3+]CC1CN(c2ncnc3[nH]cc(-c4cccc(CO)c4)c23)CCO1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)CCC2CCCCC2)cc1,6.37,DOTBZTLJSXFKCP-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)CCC2CCCCC2)cc1,
+[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1],CNC(=O)C(NC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C1CCCCC1,6.37,SOSADZXKACRLDA-UHFFFAOYSA-N,,,,CNC(=O)C(NC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C1CCCCC1,
+[C][N][C][=Branch1][C][=O][N][Branch2][Branch1][Branch2][C][C][C][N+1][Branch2][Ring2][N][C][C][C][N][N][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=C][C][Ring2][Ring1][#Branch1][=O][C][C][Ring2][Ring1][P][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring2][N],Cn1c(=O)n(C2CC[N+](CCCn3nc(-c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)ccc3=O)CC2)c2cc(Cl)ccc21,6.37,OZBHWJTXFGEWDR-UHFFFAOYSA-N,,,,Cn1c(=O)n(C2CC[N+](CCCn3nc(-c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)ccc3=O)CC2)c2cc(Cl)ccc21,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][N][C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][O][=C][Ring2][Ring1][=Branch1],O=C([O-])c1cccc(CC(NS(=O)(=O)Cc2ccccc2)B(O)O)c1,6.37,LCKOZWBVAVBOPR-UHFFFAOYSA-M,,,,O=C([O-])c1cccc(CC(NS(=O)(=O)Cc2ccccc2)B(O)O)c1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCC(=O)[O-],6.37,IPCSVZSSVZVIGE-UHFFFAOYSA-M,504166.0,"This molecule is a long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a fatty acid anion 16:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a hexadecanoic acid.",,CCCCCCCCCCCCCCCC(=O)[O-],
+[C][C][Branch2][=Branch1][P][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-],6.37,PSUKKVCDBWIFQK-UHFFFAOYSA-T,,,,CC(NC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[N+](Cc2ccccc2)CC1,6.37,GDKZFVNBCNBALG-UHFFFAOYSA-M,,,,O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[N+](Cc2ccccc2)CC1,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][Ring2][#Branch1][S][=O],CC(C)CC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC1=O,6.37,SJNHUPBQTXRDGF-UHFFFAOYSA-P,,,,CC(C)CC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC1=O,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][=C][N][C][=C][Branch1][Branch1][C][C][C][O][N][=N][Ring1][=Branch2][C][Ring2][Ring1][C][N][C][Branch1][C][C][=O],CCC(CC)OC1CC(C(=O)[O-])=CC(n2cc(CCCO)nn2)C1NC(C)=O,6.37,SRPAWFOAIVGZIY-UHFFFAOYSA-M,,,,CCC(CC)OC1CC(C(=O)[O-])=CC(n2cc(CCCO)nn2)C1NC(C)=O,
+[F][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],Fc1ccc(C2CC[NH2+]CC2COc2ccc3c(c2)OCO3)cc1,6.37,AHOUBRCZNHFOSL-UHFFFAOYSA-O,,,,Fc1ccc(C2CC[NH2+]CC2COc2ccc3c(c2)OCO3)cc1,
+[O][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][C][Ring1][#Branch1][=C][Ring1][#Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Ring2],O=C1C=CC(S(=O)(=O)n2cc3ccc(O)cc3c2)C(O)=C1,6.37,NXVKFSGCYWTAJW-UHFFFAOYSA-N,,,,O=C1C=CC(S(=O)(=O)n2cc3ccc(O)cc3c2)C(O)=C1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][Ring2][C][C][C][C][C][C][Branch1][=Branch2][NH2+1][C][C][C][C][C][Ring1][Branch1][C][Ring1][N][C][Ring2][Ring1][O][=O],CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC([NH2+]C3CCCC3)C2)C1=O,6.37,NOZCXTAZEGFFAQ-UHFFFAOYSA-P,,,,CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC([NH2+]C3CCCC3)C2)C1=O,
+[C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][C][O],CC(NC(=O)C(Cc1ccccc1)C(=O)NO)C(=O)NCCO,6.37,CDZMXRRRLDSKAU-UHFFFAOYSA-N,23586198.0,"cid is 23586198,compound_name is 2-benzyl-N-hydroxy-N'-[(2S)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]propanediamide,cid_paras is 23586198,Molecular_Weight is 323.34,XLogP3 is -0.4,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 8,Exact_Mass is 323.14812078,Monoisotopic_Mass is 323.14812078,Topological_Polar_Surface_Area is 128,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 410.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL354661,,
+[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C)C(NC(C)=O)C(=O)N1CCCC1C(=O)NC(CO)Cc1ccccc1,6.38,IZFRJYCEPCJTCL-UHFFFAOYSA-N,23585939.0,"cid is 23585939,compound_name is Ac-Ile-Pro-Phe-ol,cid_paras is 23585939,Molecular_Weight is 403.5,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 9,Exact_Mass is 403.24710654,Monoisotopic_Mass is 403.24710654,Topological_Polar_Surface_Area is 98.7,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 562.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(C)C(NC(C)=O)C(=O)N1CCCC1C(=O)NC(CO)Cc1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(C)O)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)[O-],6.38,BITWDTXMGIXLGF-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(C)O)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][C][O][C][=C][C][Branch1][=C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C],CCCOc1cc(C2(C)CNC(=O)O2)ccc1OC,6.38,PCCPERGCFKIYIS-UHFFFAOYSA-N,9903410.0,"CID is 9903410,compound_name is 5-(4-Methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one,cid_paras is 9903410,Molecular_Weight is 265.3,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 265.13140809,Monoisotopic_Mass is 265.13140809,Topological_Polar_Surface_Area is 56.8,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 323.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCOc1cc(C2(C)CNC(=O)O2)ccc1OC,
+[C][C][C][=C][C][C][Ring1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring1],CC12C=CCC1C1CCC3CC(O)CCC3(C)C1CC2,6.38,KRVXMNNRSSQZJP-UHFFFAOYSA-N,556492.0,This molecule is a natural product found in Tuber melanosporum with data available.,,CC12C=CCC1C1CCC3CC(O)CCC3(C)C1CC2,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O],CC(C)CC(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(CC(C)C)C(N)=O,6.38,WGTBKUKIEWAFGU-UHFFFAOYSA-N,,,,CC(C)CC(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(CC(C)C)C(N)=O,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C1CCCN1C(=O)C[NH3+])C(=O)N1CCCC1C(=O)NCC(=O)[O-],6.38,XNIHWDJCKCDLTG-UHFFFAOYSA-K,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C1CCCN1C(=O)C[NH3+])C(=O)N1CCCC1C(=O)NCC(=O)[O-],
+[NH3+1][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],6.38,HNDVDQJCIGZPNO-UHFFFAOYSA-N,773.0,"This molecule is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).",,[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],
+[NH2+1][=C][N][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][N][Ring1][=N][Ring1][#Branch2],[NH2+]=C1NCC2C(O)C(O)C(O)C(O)N12,6.38,KXMABMXZFYMZPU-UHFFFAOYSA-O,,,,[NH2+]=C1NCC2C(O)C(O)C(O)C(O)N12,
+[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][C][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C],Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C,6.38,PUHJHZQYIBJCSQ-UHFFFAOYSA-N,15602759.0,"cid is 15602759,compound_name is 3,7-Dimethyl-1-[3-(3-Methyl-2,6-Dioxo-9h-Purin-1-Yl)propyl]purine-2,6-Dione,cid_paras is 15602759,Molecular_Weight is 386.37,XLogP3 is -0.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 386.14510109,Monoisotopic_Mass is 386.14510109,Topological_Polar_Surface_Area is 128,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 717,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1738785,,322893.0
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,6.38,MQPXOVRKKPPKFZ-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[N][#C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,6.38,CERJQPWNRISSQS-UHFFFAOYSA-N,11719190.0,"cid is 11719190,compound_name is 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile,cid_paras is 11719190,Molecular_Weight is 442.9,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 8,Exact_Mass is 442.1560391,Monoisotopic_Mass is 442.1560391,Topological_Polar_Surface_Area is 76.9,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 616,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1089137,,217964.0
+[O][=C][Branch2][Ring2][Ring2][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1],O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,6.38,PAQQZWUEZAUGRI-UHFFFAOYSA-O,,,,O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],NC(=O)c1ccc(I)c([N+](=O)[O-])c1,6.38,MDOJTZQKHMAPBK-UHFFFAOYSA-N,9796068.0,This molecule is a carbonyl compound and an organohalogen compound.,CHEMBL1170047,,
+[C][C][Branch1][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=O].[C][C][C][Branch1][C][C][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C=O.CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-],6.38,GNTOJBVSKUIVOM-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C=O.CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-],
+[C][N][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][Ring1],CN(C(=O)Oc1ccc(Cl)cc1)C1CCC(c2ccc(C[NH+]3CCCCC3)cc2)CC1,6.39,AMKFOVYTEUFMCU-UHFFFAOYSA-O,,,,CN(C(=O)Oc1ccc(Cl)cc1)C1CCC(c2ccc(C[NH+]3CCCCC3)cc2)CC1,
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,6.39,LEOSSOWHBSKZSO-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,
+[C][O][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O],COC(=O)C1CC(C(=O)[O-])OC1C(CC(C)C)NC(C)=O,6.39,MUJPWSPVNZGJOW-UHFFFAOYSA-M,,,,COC(=O)C1CC(C(=O)[O-])OC1C(CC(C)C)NC(C)=O,
+[O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=N][=C][Ring1][#Branch2][Ring1][=Branch1],O=C1NC(=O)c2cccc3cccc1c23,6.39,XJHABGPPCLHLLV-UHFFFAOYSA-N,66491.0,This molecule is a natural product found in Brickellia glutinosa with data available.,CHEMBL339586,,74179.0
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][NH2+1][C][C][Branch2][Ring1][N][C][N+1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][Branch1][C][C][C][C][Ring2][Ring1][#Branch1],CC(C)CCNC(=O)C1C[NH2+]CC(C[N+]2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1,6.39,YOWHLRRMLDZOEF-UHFFFAOYSA-O,,,,CC(C)CCNC(=O)C1C[NH2+]CC(C[N+]2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1,
+[C][C][C][C][S][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=Ring1][#Branch2][C][C][Branch2][Ring1][=Branch2][N][=C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=N][C][=Branch1][C][=O][C][=C][NH1][Ring1][#Branch1],CCCc1scc(-c2cn[nH]c2)c1CC(N=C1NC(C)(C)Cc2cc(Cl)ccc21)c1nc(=O)cc[nH]1,6.39,VZGLRGZNIAWDHX-UHFFFAOYSA-N,,,CHEMBL2380822,,384964.0
+[O][=C][N][=C][NH1][C][=C][C][NH1][C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][C][=Ring1][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C],O=c1nc[nH]c2cc3[nH]c(NCC[NH+]4CCCCC4)nc3cc12,6.39,NFLZHTAOFKJMSG-UHFFFAOYSA-O,,,,O=c1nc[nH]c2cc3[nH]c(NCC[NH+]4CCCCC4)nc3cc12,
+[NH3+1][C][Branch2][Ring2][O][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)[O-])c1ccccc1)C(=O)[O-],6.4,ZPSKWMFLCHMEOY-UHFFFAOYSA-M,,,,[NH3+]C(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)[O-])c1ccccc1)C(=O)[O-],
+[C][C][C][C][C][N][Branch1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O],CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(C)=O,6.4,IKUNLBZZXQAOEH-UHFFFAOYSA-M,,,,CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(C)=O,
+[C][C][Branch1][=Branch2][C][=C][C][=Branch1][C][=O][N][O][=C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1,6.4,RTKIYFITIVXBLE-UHFFFAOYSA-N,,,,CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1,
+[C][#C][C][C][Branch2][Ring2][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][S][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][O][NH2+1][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],C#CCC(CC(O)C(CC1CCCCC1)NC(=O)C(CSC)NC(=O)c1nc2ccccc2[nH]1)C(O)[NH2+]CC[NH+]1CCOCC1,6.4,PUJLAACLFORMKZ-UHFFFAOYSA-P,,,,C#CCC(CC(O)C(CC1CCCCC1)NC(=O)C(CSC)NC(=O)c1nc2ccccc2[nH]1)C(O)[NH2+]CC[NH+]1CCOCC1,
+[NH3+1][C][C][C][C][NH3+1],[NH3+]CCCC[NH3+],6.4,KIDHWZJUCRJVML-UHFFFAOYSA-P,3452892.0,"This molecule is an alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a putrescine.",,[NH3+]CCCC[NH3+],
+[C][O][C][=Branch1][C][=O][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][S][NH1+1][Ring1][Branch1][C],COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C,6.4,ZPUCINDJVBIVPJ-UHFFFAOYSA-O,3518588.0,"cid is 3518588,compound_name is Methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate,cid_paras is 3518588,Molecular_Weight is 304.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 304.15488318,Monoisotopic_Mass is 304.15488318,Topological_Polar_Surface_Area is 57,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 1,Complexity is 432,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C,
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][O],[NH3+]C(Cc1ccc(I)cc1)C(=O)NO,6.4,AJEPKWPHKPETBM-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccc(I)cc1)C(=O)NO,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CCCNC(N)=[NH2+],6.4,VGABNAQMXSGCOP-UHFFFAOYSA-O,,,,CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CCCNC(N)=[NH2+],
+[C][C][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],CCN1c2cc([N+](=O)[O-])ccc2N(C)C(=O)c2cccnc21,6.4,YCFJZPGDTZVVSM-UHFFFAOYSA-N,,,CHEMBL71927,,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][O][C][O][P+1][Branch1][C][O][Branch1][C][O][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C[NH3+])C(=O)NC(CO[P+](O)(O)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(C)C,6.4,IJGHTYXTPCZTLH-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C[NH3+])C(=O)NC(CO[P+](O)(O)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(C)C,
+[NH3+1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],6.4,FUVHIZWCUINADT-UHFFFAOYSA-L,,,,[NH3+]C(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)[O-],6.4,ROHFNLRQFUQHCH-UHFFFAOYSA-N,5255803.0,"This molecule is a natural product found in Populus tremula, Synechocystis, and other organisms with data available.",CHEMBL46575,,
+[C][=C][C][=C][NH1][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C],c1ccc2[nH]c(-c3cscn3)nc2c1,6.4,WJCNZQLZVWNLKY-UHFFFAOYSA-N,5430.0,"This molecule appears as white or cream-colored odorless, tasteless powder. Sublimes above 590 °F. Fluoresces in acidic solution. Formulated as a dust, flowable powder or wettable powder for use as a systemic fungicide and anthelmintic.",CHEMBL625,,
+[C][C][C][Branch1][C][O][C][C][C][NH1+1][Branch2][#Branch1][#C][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C][C][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][Ring1][C][C][C][=C][C][NH1+1][C][C][C][Ring2][Ring1][=C][Ring2][Ring1][=Branch1][C][Ring1][Branch1][Ring1][O][C][Ring2][Branch1][Branch1][C][Ring2][Branch1][=Branch2],CCC1(O)CC2C[NH+](CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CC[NH+]6CCC43C65)C2)C1,6.4,JXLYSJRDGCGARV-UHFFFAOYSA-P,,,,CCC1(O)CC2C[NH+](CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CC[NH+]6CCC43C65)C2)C1,
+[C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Ring2],CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,6.4,BTIHMVBBUGXLCJ-UHFFFAOYSA-N,,,CHEMBL52387,,25665.0
+[O][C][NH1+1][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OC[NH+](O)CCCc1ccccc1,6.4,GELOPWXSYZDPJT-UHFFFAOYSA-O,,,,OC[NH+](O)CCCc1ccccc1,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch2][N][C][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][NH2+1][Ring1][=C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=S(=O)(NCC1CC(OCc2ccc(Cl)cc2)C[NH2+]1)c1cccc2cnccc12,6.4,RLNNFNGBXLTQOB-UHFFFAOYSA-O,,,,O=S(=O)(NCC1CC(OCc2ccc(Cl)cc2)C[NH2+]1)c1cccc2cnccc12,
+[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][=N][=N][O][C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=C],CN(C)S(=O)(=O)c1ccc(-c2cc3c(c4c2CC[NH+](C)C4)NC(=O)C3=NOC(CCO)C(=O)[O-])cc1,6.4,CFJRSKULEDUDKL-UHFFFAOYSA-N,,,CHEMBL387049,,134170.0
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][=Branch1][O],OCC1[NH2+]CC(O)C1O,6.4,OQEBIHBLFRADNM-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C1O,
+[NH3+1][C][Branch1][=N][C][N][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],6.4,ASNFTDCKZKHJSW-UHFFFAOYSA-N,6971145.0,This molecule is a natural product found in Apis cerana with data available.,,[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O],NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1,6.4,JUEONDBIBADVGD-UHFFFAOYSA-M,,,,NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1,
+[N][#C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][=C][Ring1][#C][C][C][C][C][Ring1][=Branch1],N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2,6.4,YVYPYORTKAIUGJ-UHFFFAOYSA-N,766948.0,"This molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2-fluorobenzoic acid with the amino group of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of monofluorobenzenes, a nitrile and a member of 1-benzothiophenes.",CHEMBL234838,,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C(NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)O,6.4,ALSMZMXBKIEPQT-UHFFFAOYSA-S,,,,CC(C)CC(NC(=O)C(NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)O,
+[C][O][C][=C][C][=C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][=N][C][=C][Ring1][P][Cl],COc1cc2ccnc(-c3cccc(Br)c3)c2cc1Cl,6.4,IIUSDIDGQSEZLC-UHFFFAOYSA-N,,,,COc1cc2ccnc(-c3cccc(Br)c3)c2cc1Cl,
+[O][=C][Branch1][Branch1][N][C][C][O][C][Branch2][Ring1][P][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O],O=C(NCCO)C(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O,6.4,POOIRAMVDDLAIT-UHFFFAOYSA-N,,,CHEMBL1766643,,
+[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=C][C][=N][C][=C][C][Branch1][N][C][=C][S][C][Branch1][Ring1][C][=O][=N][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring1][=N],Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12,6.4,VKQPTVJDZIILPG-UHFFFAOYSA-N,,,CHEMBL237127,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)COC2CCCC2)cc1,6.4,ZWXWAYUCJVQHOR-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)COC2CCCC2)cc1,
+[C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][Ring1][P][O][C][Branch2][Ring1][Ring1][O][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][P],CC(=O)C1(O)CC2=C(C(=O)C3=C(C(=O)c4ccccc4C3=O)C2O)C(OC2CC([NH3+])C(O)C(C)O2)C1,6.4,UCFNZWWAALGMKQ-UHFFFAOYSA-O,,,,CC(=O)C1(O)CC2=C(C(=O)C3=C(C(=O)c4ccccc4C3=O)C2O)C(OC2CC([NH3+])C(O)C(C)O2)C1,
+[C][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][O][C][Branch1][=N][C][NH1+1][Branch1][C][C][C][C][C][Branch1][C][N][=O][C][Branch1][C][O][C][Ring1][=C][O],Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCC(N)=O)C(O)C1O,6.4,MAQWABZHWBDHHD-UHFFFAOYSA-O,,,,Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCC(N)=O)C(O)C1O,
+[N][#C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1][C][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=Ring1][Branch2],N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2[nH]c(=[NH2+])[nH]c(=O)c12,6.4,LODZVZHIOMSXPI-UHFFFAOYSA-O,,,,N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2[nH]c(=[NH2+])[nH]c(=O)c12,
+[C][C][Branch1][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][NH3+1][C][Branch1][C][C][Branch1][C][C][C],CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C,6.4,LMIQCBIEAHJAMZ-UHFFFAOYSA-O,,,,CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)O)C(C)O)C(C)CC)C(C)CC,6.4,QDOLGCUVFBHILZ-UHFFFAOYSA-K,,,,CCC(C)C(NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(C)O)C(C)O)C(C)CC)C(C)CC,
+[N][#C][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][#Branch1][C][C][C][C][N+1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][Branch1][Ring1][C][#N][=C][NH1][C][Ring1][O][=Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],N#Cc1ccc2[nH]cc(CCCC[N+]3CCC(NC(=O)c4cccc5c(C#N)c[nH]c45)CC3)c2c1,6.4,JXWOYIUBPJYWSW-UHFFFAOYSA-N,,,,N#Cc1ccc2[nH]cc(CCCC[N+]3CCC(NC(=O)c4cccc5c(C#N)c[nH]c45)CC3)c2c1,
+[O][=C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][O],O=C(Cc1c[nH]c2ccc(Br)cc12)NO,6.4,ZDQORGWUODGWFT-UHFFFAOYSA-N,11572551.0,"cid is 11572551,compound_name is 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide,cid_paras is 11572551,Molecular_Weight is 269.09,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 267.98474,Monoisotopic_Mass is 267.98474,Topological_Polar_Surface_Area is 65.1,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 250,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(Cc1c[nH]c2ccc(Br)cc12)NO,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][O][C][=O],CC(C)(C)OC(=O)NC(Cc1ccccc1)CN(O)C=O,6.4,WLOCWKYZMRXKHU-UHFFFAOYSA-N,,,CHEMBL220470,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],NS(=O)(=O)c1nc2ccccc2[nH]1,6.4,XRGHQBXKSHAQRB-UHFFFAOYSA-N,,,,NS(=O)(=O)c1nc2ccccc2[nH]1,
+[O][=C][Branch1][N][C][C][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][S],O=C(CCCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1,6.4,WIFDOUQOJULUSV-UHFFFAOYSA-N,,,CHEMBL1946956,,344043.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O],O=C([O-])c1cccc(O)c1O,6.4,GLDQAMYCGOIJDV-UHFFFAOYSA-M,54675818.0,"This molecule is a dihydroxybenzoate. It is functionally related to a benzoate. It is a conjugate base of a 2,3-dihydroxybenzoic acid.",,O=C([O-])c1cccc(O)c1O,
+[N][C][=C][Branch1][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O],Nc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,6.4,HTIBHRPLOZXHDY-UHFFFAOYSA-N,,,,Nc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O,
+[C][C][C][C][Branch1][C][C][=C][N][C][=Ring1][=Branch1][CH1][C][=C][Branch1][C][C][C][Branch1][Ring1][C][C][=C][N][Ring1][Branch2][Fe+5][Ring1][N][N][C][=Branch2][=Branch1][=Branch1][=C][Branch1][C][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][O][CH1][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch2][Ring1][#Branch1][C][S][C][=N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][N][Ring1][#Branch2][C][C][O][C][=C][Branch1][Branch2][N][Ring2][Ring1][#Branch2][Ring2][Ring2][#Branch1][CH1][Ring2][Branch1][Ring2][CH1][Ring2][Ring2][O],CCc1c(C)c2n3c1[CH]c1c(C)c(CC)c4n1[Fe+5]31n3c(c(C)c(CCC(=O)[O-])c3[CH]c3c(CCC(=O)[O-])c(CSc5nc(=O)c6nc[nH]c6n5CCOC)c(n31)[CH]2)[CH]4,6.4,LOISHLLEDVQABA-UHFFFAOYSA-L,,,,CCc1c(C)c2n3c1[CH]c1c(C)c(CC)c4n1[Fe+5]31n3c(c(C)c(CCC(=O)[O-])c3[CH]c3c(CCC(=O)[O-])c(CSc5nc(=O)c6nc[nH]c6n5CCOC)c(n31)[CH]2)[CH]4,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1,6.4,NDXJIXWTFPGHAI-UHFFFAOYSA-N,,,CHEMBL1957085,,345474.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1],CNC(=O)c1ccccc1Nc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1,6.4,UQGQBHYGCQYHMP-UHFFFAOYSA-N,,,CHEMBL2409605,,390430.0
+[N][#C][C][=C][Branch1][C][O][N][=C][S][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1][O],N#Cc1c(O)nc2scc(-c3ccc(-c4ccccc4O)cc3)c2c1O,6.4,CTESJDQKVOEUOY-UHFFFAOYSA-N,54708532.0,This molecule is a member of biphenyls.,CHEMBL512504,,168227.0
+[C][N+1][Branch1][C][C][=C][C][=C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch1],C[N+](C)=c1ccn(Cc2ccc(CCc3ccccc3)cc2)cc1,6.4,NVUQPNNHWAKUOG-UHFFFAOYSA-N,,,,C[N+](C)=c1ccn(Cc2ccc(CCc3ccccc3)cc2)cc1,
+[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][S][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][C][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][S][=C][Ring2][Ring2][O],CC(C)c1cccc(C[NH2+]CC(O)C2COCC=CCC(c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,6.4,XYJDOUBLYLOJJL-UHFFFAOYSA-O,,,,CC(C)c1cccc(C[NH2+]CC(O)C2COCC=CCC(c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,
+[O][C][=C][Branch2][Ring1][Ring2][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],Oc1c(C(Nc2ccccn2)c2ccco2)cc(Cl)c2cccnc12,6.4,SZEZEZHDZJZXEC-UHFFFAOYSA-N,,,CHEMBL581146,,191810.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2],COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1,6.4,ZXZLVQGNVOKCAS-UHFFFAOYSA-N,,,CHEMBL2312301,,374035.0
+[C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Branch1][Branch1][N][N][=C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][N][C][Ring2][Ring2][C],CCC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1,6.4,OQUNLLPGZMGVNR-UHFFFAOYSA-N,,,,CCC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1,
+[C][C][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][Branch1][C][C][C],CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C,6.4,XJLATMLVMSFZBN-UHFFFAOYSA-N,,,CHEMBL67311,,36076.0
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=O][C][C][Branch1][C][C][C],CC(=O)NC(Cc1cccnc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)NC(CCC(C)C)C(=O)NC(CC(=O)[O-])C(C)=O)CC(C)C,6.4,PLNOIGJLBMSPEL-UHFFFAOYSA-L,,,,CC(=O)NC(Cc1cccnc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)NC(CCC(C)C)C(=O)NC(CC(=O)[O-])C(C)=O)CC(C)C,
+[C][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][=C][S][Ring2][Ring1][Ring2],Cc1nc(-c2ccc(C(=O)NCCC(F)(F)F)cc2)cs1,6.4,SVHPYKNJXNVSQN-UHFFFAOYSA-N,,,CHEMBL3286507,,
+[C][=C][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][N][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2],C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCC[NH+]3CCOCC3)nc2s1,6.4,AQPJGKCFASTZAW-UHFFFAOYSA-O,,,,C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCC[NH+]3CCOCC3)nc2s1,
+[C][C][=Branch1][C][=O][N][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC(=O)NC1C[NH2+]CC(O)C(O)C1O,6.4,RGHXJBVAPJFIEQ-UHFFFAOYSA-O,,,,CC(=O)NC1C[NH2+]CC(O)C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][N][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Ring2][#Branch1][=Branch2][=O][C][Branch1][C][C][C][C],CCC(C)C([NH3+])C(=O)NC(C(=O)NCC(=O)NCC(=O)NC1CSSCC(C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O)C(C)CC,6.4,MJABGXYLRRJPJT-UHFFFAOYSA-L,,,,CCC(C)C([NH3+])C(=O)NC(C(=O)NCC(=O)NCC(=O)NC1CSSCC(C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(CCSC)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O)C(C)CC,
+[C][C][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N],Cc1nc2c(O)cccc2c(=O)[nH]1,6.4,YJDAOHJWLUNFLX-UHFFFAOYSA-N,135398517.0,This molecule is a member of the class of quinazolines that is quinazolin-4(1H)-one substituted by a hydroxy group at position 8 and a methyl group at position 2. It has been shown to exhibit inhibitory activity against poly(ADP-ribose) polymerase. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of quinazolines and a member of phenols.,CHEMBL123904,,
+[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][C][C][Ring1][Ring1],O=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1cccc(-c2nccs2)c1)C1CC1,6.4,VXBUABPTAFKXED-UHFFFAOYSA-N,,,CHEMBL3298269,,422535.0
+[O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=Ring1][#C][C][C][C][NH1+1][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2],O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)C1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,6.4,HDAJDNHIBCDLQF-UHFFFAOYSA-O,,,,O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)C1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,
+[NH3+1][C][C][C][C][Branch2][Branch1][Branch2][N][C][=N][C][=C][C][Branch2][Ring2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][P][C][C][Ring2][Ring2][Branch2],[NH3+]C1CCC(Nc2nccc(-c3cccnc3Oc3ccc(NS(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1,6.4,DXCOZKXVDMXKGR-UHFFFAOYSA-O,,,,[NH3+]C1CCC(Nc2nccc(-c3cccnc3Oc3ccc(NS(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1,
+[O][=C][NH1][C][=N][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],O=c1[nH]cnc2cc[nH]c12,6.41,UWMXUDUWVFWJPX-UHFFFAOYSA-N,,,CHEMBL1230671,,
+[N][C][NH1][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=N+1][Ring1][S][C][=Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1[nH]c2ccc(C(=O)c3c(F)cccc3F)c[n+]2c1C(=O)c1ccccc1,6.41,UOJOWKKCJSDLLU-UHFFFAOYSA-O,,,,Nc1[nH]c2ccc(C(=O)c3c(F)cccc3F)c[n+]2c1C(=O)c1ccccc1,
+[NH3+1][C][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)[O-],6.41,VSGUEKZRMJVQOH-UHFFFAOYSA-N,,,,[NH3+]C(Cn1c2c(c(=O)[nH]c1=O)CCC2)C(=O)[O-],
+[C][O][C][=C][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C][Branch1][C][F][F],COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,6.41,HJMQDJPMQIHLPB-UHFFFAOYSA-N,5723.0,"This molecule is a pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, a peripheral nervous system drug, an anti-asthmatic drug and a bronchodilator agent. It is an organofluorine compound and a pyridazinone.",CHEMBL313842,,
+[O][=C][C][C][C][C][C][=C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1],O=C1CCCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1,6.41,YUZYDHRGGDTZLG-UHFFFAOYSA-N,,,,O=C1CCCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1,
+[C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][C][NH1][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][=C][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Ring2][Ring1][=N][=Ring2][Ring1][Ring2],Cc1cc(-n2ccnc2)cc2[nH]c(C3C(=O)N=CC=C3NCc3ccccn3)nc12,6.41,JUPXUUVNFDASIY-UHFFFAOYSA-N,,,,Cc1cc(-n2ccnc2)cc2[nH]c(C3C(=O)N=CC=C3NCc3ccccn3)nc12,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch2][O][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][C],CCC(C)C([NH3+])C(=O)NC(CS)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)O)C(C)C,6.41,CZGOHTMQWZZKBY-UHFFFAOYSA-O,,,,CCC(C)C([NH3+])C(=O)NC(CS)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)O)C(C)C,
+[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][C][NH2+1][C][C][Ring1][Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(c1ccccc1)N(Cc1ccc(I)cc1)C1C[NH2+]CC1N(Cc1ccc(I)cc1)S(=O)(=O)c1ccccc1,6.41,ALNICVDMFYPVLU-UHFFFAOYSA-O,,,,O=S(=O)(c1ccccc1)N(Cc1ccc(I)cc1)C1C[NH2+]CC1N(Cc1ccc(I)cc1)S(=O)(=O)c1ccccc1,
+[NH3+1][C][C][C][N][Branch1][P][C][=C][Branch1][C][Br][C][=N][C][NH1][N][=C][C][Ring1][#Branch2][=Ring1][Branch1][C][C][O][Ring1][S],[NH3+]CC1CN(c2c(Br)cnc3[nH]ncc23)CCO1,6.41,BJUBFXSKTBULRW-UHFFFAOYSA-O,,,,[NH3+]CC1CN(c2c(Br)cnc3[nH]ncc23)CCO1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Branch2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(=O)NC(CO)C(=O)NCC(=O)NC(CCSC)C(=O)[O-])C(C)O)C(C)C,6.41,LBMTXARMTMNCAZ-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(=O)NC(CO)C(=O)NCC(=O)NC(CCSC)C(=O)[O-])C(C)O)C(C)C,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.41,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.41,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)COC2CCCCC2)cc1,6.41,IWPMQJKXKKKSEY-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)COC2CCCCC2)cc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][S],NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1,6.41,XAKMDYVUOKFDSL-UHFFFAOYSA-N,44520897.0,"CID is 44520897,compound_name is N-(2-Fluoro-4-Sulfamoylphenyl)-2-(Thiophen-2-Yl)acetamide,cid_paras is 44520897,Molecular_Weight is 314.4,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 314.01951273,Monoisotopic_Mass is 314.01951273,Topological_Polar_Surface_Area is 126,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 452.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL574246,,200484.0
+[C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O][=C][Ring2][Ring1][O],Cc1cccc(S(=O)(=O)N(C)C2C(=N)N(Cc3ccccc3)C(=O)NC2=O)c1,6.41,TWECJIKXFXGMCS-UHFFFAOYSA-N,,,,Cc1cccc(S(=O)(=O)N(C)C2C(=N)N(Cc3ccccc3)C(=O)NC2=O)c1,
+[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C],Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccc2)c1,6.41,FEQUIPXIENTMJN-UHFFFAOYSA-N,,,CHEMBL2335143,,380107.0
+[O][C][C][Branch2][Ring2][Ring2][N][C][=N][C][=N][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],OCC(Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1,6.41,CCGBAJCQZPJWCS-UHFFFAOYSA-N,,,CHEMBL190396,,
+[O][=C][Branch1][O][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,6.41,KPBNHDGDUADAGP-UHFFFAOYSA-N,6914657.0,This molecule is a member of benzamides and a N-acylpiperidine.,CHEMBL2131289,,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(C)C)C(=O)[O-],6.41,KVPFCZWMWRSXPN-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(C)C)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,6.42,GAVRMVQHHVMXFD-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,
+[C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O],CC(NC(=O)C[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)O,6.42,JLZDCXQYTDGNNA-UHFFFAOYSA-Q,,,,CC(NC(=O)C[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)O,
+[O][=C][Branch1][C][O-1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][Ring2][Ring1][=Branch1],O=C([O-])C(CCc1ccccc1)CC1(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)[O-])CCCC1,6.42,MPZIROHQGMKFGS-UHFFFAOYSA-L,,,,O=C([O-])C(CCc1ccccc1)CC1(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)[O-])CCCC1,
+[C][C][C][C][=C][Branch1][=N][S][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][Ring1][=O],CCCc1c(S(=O)C2CCCCC2)c2cc(Cl)ccc2[nH]c1=O,6.42,QRBUGQMJMFAHKS-UHFFFAOYSA-N,,,CHEMBL187438,,
+[C][O][C][=C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cc(CNc2ccc(C(N)=[NH2+])cc2)c(NS(C)(=O)=O)cc1OCc1ccccc1,6.42,CRFICMUDNBIMKL-UHFFFAOYSA-O,,,,COc1cc(CNc2ccc(C(N)=[NH2+])cc2)c(NS(C)(=O)=O)cc1OCc1ccccc1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C],CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C,6.42,BMZYTDRMCBZVNH-UHFFFAOYSA-N,6433111.0,"cid is 6433111,compound_name is (R)-3-(3-Tetradecylureido)-4-(trimethylammonio)butanoate,cid_paras is 6433111,Molecular_Weight is 399.6,XLogP3 is 6.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 17,Exact_Mass is 399.34609231,Monoisotopic_Mass is 399.34609231,Topological_Polar_Surface_Area is 81.3,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 403,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C,
+[O][C][C][N][C][=Branch1][Ring1][=N][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1NC(=NO)C(O)C(O)C1O,6.42,VBXHGXTYZGYTQG-UHFFFAOYSA-N,,,,OCC1NC(=NO)C(O)C(O)C1O,
+[C][C][NH1][N][=C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2][C][=Ring2][Ring1][Branch1][Ring2][Ring1][C],Cc1[nH]nc2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12,6.42,JYAHFMKZJRVTDT-UHFFFAOYSA-N,,,CHEMBL473119,,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][#Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][Branch1][C][N][=O],CCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(C)O)C(C)CC)C(N)=O,6.42,MKIJCFWPLYVWPY-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(C)O)C(C)CC)C(N)=O,
+[C][O][C][=Branch1][C][=O][C][C][C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=C],COC(=O)CCCC=C(c1cc(C#N)c(OC)c(C(=O)OC)c1)c1cc(C#N)c(OC)c(C(=O)OC)c1,6.42,KTXLKUASBPHAEE-UHFFFAOYSA-N,,,CHEMBL110610,,
+[N][C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],Nc1nc(NC2CCCCC2)sc1C(=O)c1cccnc1,6.42,GAZJAWWHSQBFHM-UHFFFAOYSA-N,,,CHEMBL2377829,,384712.0
+[C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][=C][Ring1][O][N][Ring1][P][C][C][C][C][C][Ring1][Branch1],CCC1C(=O)N(C)c2cnc(-c3ccc[nH]3)nc2N1C1CCCC1,6.42,DBHNCRPFJNHKDP-UHFFFAOYSA-N,,,,CCC1C(=O)N(C)c2cnc(-c3ccc[nH]3)nc2N1C1CCCC1,
+[C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][N][Ring1][#Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],CC(NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl,6.42,OVRPUVGBRNDNAS-UHFFFAOYSA-N,,,,CC(NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl,
+[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C],Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccc2)c1,6.42,FEQUIPXIENTMJN-UHFFFAOYSA-N,,,CHEMBL2335143,,380107.0
+[O][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][O],O=C1N=C(c2ccccc2)C=CC1O,6.42,GXVPSEWGCZKDJJ-UHFFFAOYSA-N,,,,O=C1N=C(c2ccccc2)C=CC1O,
+[O][N][=C][N][C][C][Branch1][P][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Branch1][C][O][C][Ring1][P][O],ON=C1NCC(OC2OCC(O)C(O)C2O)C(O)C1O,6.43,OGZCLXMJVLRZGE-UHFFFAOYSA-N,,,,ON=C1NCC(OC2OCC(O)C(O)C2O)C(O)C1O,
+[I][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][C][Ring1][#Branch1],Ic1ccc2c(c1)C[NH2+]CC2,6.43,FFCFXJXBXUOFIU-UHFFFAOYSA-O,,,,Ic1ccc2c(c1)C[NH2+]CC2,
+[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch1][O][C][=C][Branch1][C][Cl][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O][Cl][=C][C][=C][Ring2][Ring1][Ring1][O],CC(C)c1cc(Oc2c(Cl)cc(CC(=O)[O-])cc2Cl)ccc1O,6.43,OZYQIQVPUZANTM-UHFFFAOYSA-M,,,,CC(C)c1cc(Oc2c(Cl)cc(CC(=O)[O-])cc2Cl)ccc1O,
+[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,6.43,KTUFNOKKBVMGRW-UHFFFAOYSA-P,,,,Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,
+[O][=C][Branch1][C][O-1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][C][=C][Ring1][Branch2][S][C][=C][C][Branch2][Ring1][N][N][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2],O=C([O-])COc1c(C(=O)[O-])sc2c1sc1cc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12,6.43,UEELPALQXUYKFT-UHFFFAOYSA-L,,,,O=C([O-])COc1c(C(=O)[O-])sc2c1sc1cc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12,
+[NH3+1][C][Branch2][Ring1][Ring1][C][C][S][C][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][O-1],[NH3+]C(CCSCC(O)C(O)C(=O)NO)C(=O)[O-],6.43,PWFBZASPUNGGAM-UHFFFAOYSA-N,,,,[NH3+]C(CCSCC(O)C(O)C(=O)NO)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[NH+](C)CC1,6.43,UHTHHESEBZOYNR-UHFFFAOYSA-O,,,,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[NH+](C)CC1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][S],O=C([O-])c1ccc(-c2ccccc2OC(F)(F)F)o1,6.43,PSLFQKRPFOCZHR-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2ccccc2OC(F)(F)F)o1,
+[N][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][Ring1][P],NC(=O)c1nn(CC2CC[NH2+]CC2)c2c1ccc1cnc(Nc3ccccc3)nc12,6.43,QZGNMAZSDDXNGF-UHFFFAOYSA-O,,,,NC(=O)c1nn(CC2CC[NH2+]CC2)c2c1ccc1cnc(Nc3ccccc3)nc12,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,6.43,VXDWXTHZJXLXRX-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[C][C][=C][C][=C][C][=Branch2][Branch1][Ring2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=C][Ring1][=N][N+1][=Branch1][Ring2][=C][Ring1][P][Ru+9][Ring1][=Branch1][Branch1][C][Cl][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][=C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring1][=Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Ring2][Ring1][=N][=O],Cc1cc2c3c(c4c5ccccc5n5c4c2[n+](c1)[Ru+9]51246(Cl)C5=C(C(=O)[O-])C1=C2C4=C56)C(=O)NC3=O,6.43,AAJFDPDGAIICOO-UHFFFAOYSA-K,,,,Cc1cc2c3c(c4c5ccccc5n5c4c2[n+](c1)[Ru+9]51246(Cl)C5=C(C(=O)[O-])C1=C2C4=C56)C(=O)NC3=O,
+[O][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][NH2+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][O][NH1][Ring2][Ring1][C],O=c1cc(C2CC[NH2+]C(Cc3ccccc3)C2)o[nH]1,6.43,LNFPEBXLWIXQLF-UHFFFAOYSA-O,,,,O=c1cc(C2CC[NH2+]C(Cc3ccccc3)C2)o[nH]1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=N][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],NC(=O)c1ccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)cc1,6.43,WTPGNNPEEJSILJ-UHFFFAOYSA-N,,,CHEMBL3899351,,532833.0
+[NH3+1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],[NH3+]CCc1c[nH]c2ccccc12,6.43,APJYDQYYACXCRM-UHFFFAOYSA-O,3985862.0,"This molecule is an ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is an ammonium ion derivative and a primary ammonium ion. It is a conjugate acid of a tryptamine.",,[NH3+]CCc1c[nH]c2ccccc12,
+[C][C][=C][N][Branch2][Ring1][=N][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=Branch2][N][C][C][C][O][C][Ring1][Branch1][=C][Ring1][S][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],Cc1cn(-c2cc(F)c(C(N)=O)c(NC3CCOC3)c2)c2c1C(=O)CC(C)(C)C2,6.43,GAGDTKJJVCLACJ-UHFFFAOYSA-N,,,,Cc1cn(-c2cc(F)c(C(N)=O)c(NC3CCOC3)c2)c2c1C(=O)CC(C)(C)C2,
+[O][=C][NH1][C][=N][C][=C][C][NH1][C][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=N][C][=Ring1][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C],O=c1[nH]cnc2cc3[nH]c(NCC[NH+]4CCOCC4)nc3cc12,6.43,IQPSZZDLHUVVGO-UHFFFAOYSA-O,,,,O=c1[nH]cnc2cc3[nH]c(NCC[NH+]4CCOCC4)nc3cc12,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][P][Ring1][Branch2],CC[NH+](CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,6.44,GPKJTRJOBQGKQK-UHFFFAOYSA-O,,,,CC[NH+](CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][O][C][=C][C][Ring1][#Branch2][Ring1][#Branch1][C][C][NH1+1][Branch1][C][C][C][Ring1][S],COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](C)C2,6.44,ASUTZQLVASHGKV-UHFFFAOYSA-O,,,,COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](C)C2,
+[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][C][C][C][NH2+1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][P][F],COc1ccc(O)c(C(=O)c2ccc(C=CC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F,6.44,QXALMENQPNPILV-UHFFFAOYSA-O,,,,COc1ccc(O)c(C(=O)c2ccc(C=CC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F,
+[C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][P][=O],CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O,6.44,ACEFOQMQINFMRW-UHFFFAOYSA-N,,,,CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)[O-],6.44,OEBHFXCJWQHDEI-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)[O-],
+[N][#C][C][C][=N][N][C][Branch1][O][N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],N#Cc1cnn2c(NCCc3cnc[nH]3)nc(Nc3ccccc3)nc12,6.44,IWUUKHQIKFHWIW-UHFFFAOYSA-N,24779678.0,"cid is 24779678,compound_name is 4-(2-(1H-imidazol-4-yl)ethylamino)-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile,cid_paras is 24779678,Molecular_Weight is 345.4,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 345.14504152,Monoisotopic_Mass is 345.14504152,Topological_Polar_Surface_Area is 120,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 500.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL389767,,
+[O][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][S][C][Branch1][C][O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][N][N][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][O][C][Ring1][#C],O=C(c1ccc(C(O)(O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1,6.44,OFBFUNBBOQCNFX-UHFFFAOYSA-N,,,,O=C(c1ccc(C(O)(O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1,
+[C][C][Branch2][Ring2][=C][O][C][=C][C][Branch2][Ring1][N][N][C][=N][C][=C][C][Branch1][=N][O][C][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=C][Ring1][P][=C][C][=C][Ring2][Ring1][#Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(Oc1cc(-n2cnc3cc(OC4CC[N+](C)CC4)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F,6.44,SOBKSRZKOVGUMB-UHFFFAOYSA-N,,,,CC(Oc1cc(-n2cnc3cc(OC4CC[N+](C)CC4)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F,
+[O][=C][Branch1][Branch2][N][C][B][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],O=C(NCB(O)O)c1ccccc1[N+](=O)[O-],6.44,JVDXOQKTWCZCLC-UHFFFAOYSA-N,,,CHEMBL2035292,,352628.0
+[O][C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][NH1+1][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],OC(c1ccc(Cl)s1)(c1ccc(Cl)s1)C1C[NH+]2CCC1CC2,6.44,ZDHSJVXBNDEQSR-UHFFFAOYSA-O,,,,OC(c1ccc(Cl)s1)(c1ccc(Cl)s1)C1C[NH+]2CCC1CC2,
+[C][C][=Branch2][Ring1][=Branch2][=C][C][NH2+1][C][C][NH2+1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][C][=C][C][Branch1][C][C][C],CC(=CC[NH2+]CC[NH2+]C1C2CC3CC(C2)CC1C3)CC=CC(C)C,6.44,FJQJXNHNOMWYAW-UHFFFAOYSA-P,,,,CC(=CC[NH2+]CC[NH2+]C1C2CC3CC(C2)CC1C3)CC=CC(C)C,
+[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][NH2+1][C][C][NH2+1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1],CC(C)=CCCC(C)=CC[NH2+]CC[NH2+]C1C2CC3CC(C2)CC1C3,6.44,JFIBVDBTCDTBRH-UHFFFAOYSA-P,,,,CC(C)=CCCC(C)=CC[NH2+]CC[NH2+]C1C2CC3CC(C2)CC1C3,
+[C][C][C][NH2+1][C][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],CCC[NH2+]C(CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,6.44,ZDIZXAAADLAUDS-UHFFFAOYSA-O,,,,CCC[NH2+]C(CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[C][O][C][=C][C][=C][Branch2][Ring2][N][O][C][C][N][C][C][C][C][C][C][C][Branch1][Branch1][C][Ring1][=Branch2][=O][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][P][O][C],COc1ccc(OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC,6.44,ZRLORMGNOHTVCB-UHFFFAOYSA-N,,,CHEMBL2348594,,382187.0
+[N][#C][C][Branch1][#C][C][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][C][N][=O],N#CC(Cc1ccc2[nH]ncc2c1)C(N)=O,6.44,LSZLZUAHIJIGOY-UHFFFAOYSA-N,,,,N#CC(Cc1ccc2[nH]ncc2c1)C(N)=O,
+[O][=C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12,6.44,XJKWXDPKDNEEKV-UHFFFAOYSA-N,,,CHEMBL483633,,180170.0
+[C][C][Branch1][C][C][C][C][Branch2][O][=Branch1][N][C][=Branch1][C][=O][C][C][S][S][C][C][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][S][S][Ring2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][Ring2][#Branch1][Branch2][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C1CSSCC2CC(NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CSS2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,6.44,WWJUSLCOQJZKFG-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CSSCC2CC(NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CSS2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,
+[N][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][P],Nc1nonc1C(=O)c1cccc(OCc2nc3ccccc3[nH]2)c1,6.44,BVOFVPANMGREFZ-UHFFFAOYSA-N,,,,Nc1nonc1C(=O)c1cccc(OCc2nc3ccccc3[nH]2)c1,
+[NH2+1][=C][Branch1][Ring1][N][O][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH2+]=C(NO)NCCC([NH3+])C(=O)[O-],6.44,KOBHCUDVWOTEKO-UHFFFAOYSA-O,,,,[NH2+]=C(NO)NCCC([NH3+])C(=O)[O-],
+[C][C][C][C][C][C][C][C][N][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][Branch1][C][N][=N][Ring1][#C],CCCCCCCCNc1cc(-c2ccc(OC)cc2)nc(N)n1,6.44,HPTZTRACBOHBMX-UHFFFAOYSA-N,,,,CCCCCCCCNc1cc(-c2ccc(OC)cc2)nc(N)n1,
+[C][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][NH1][Ring1][N][C][C][C][NH2+1][Ring1][P],CC1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1,6.44,JNAHVYVRKWKWKQ-UHFFFAOYSA-O,,,,CC1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(C)O)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O,6.45,ZJGSEEOYPDPKOH-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(C)O)C(C)O)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O,6.45,LOKXDDOJPSCDRR-UHFFFAOYSA-Q,,,,NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O,
+[C][N][C][=N][C][=C][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Ring1][Branch2][C][Branch2][Ring1][Ring1][C][C][C][O][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3c(CCC3OC(OC)C(O)C3OC)c2[nH]1,6.45,AYNKUXIALNGELF-UHFFFAOYSA-O,,,,CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3c(CCC3OC(OC)C(O)C3OC)c2[nH]1,
+[C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],CCC(C)CCCC(C)(C)O,6.46,WRFXXJKURVTLSY-UHFFFAOYSA-N,,,CHEMBL3188990,,
+[N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O],Nc1ccc(N)c2c1C(=O)c1c(O)ccc(O)c1C2=O,6.46,QVEMRPAUHFWHRV-UHFFFAOYSA-N,,,CHEMBL572879,,
+[N][C][=C][C][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N],Nc1ccc2nc(N)[nH]c(=O)c2c1,6.46,YCRCNZBZUQLULA-UHFFFAOYSA-N,,,,Nc1ccc2nc(N)[nH]c(=O)c2c1,
+[N][C][=C][C][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N],Nc1ccc2nc(N)[nH]c(=O)c2c1,6.46,YCRCNZBZUQLULA-UHFFFAOYSA-N,,,,Nc1ccc2nc(N)[nH]c(=O)c2c1,
+[C][O][C][=C][C][=C][Branch1][O][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][C][C][C][C][Ring1][Branch1],COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,6.46,HJORMJIFDVBMOB-UHFFFAOYSA-N,5092.0,This molecule is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.,CHEMBL63,,
+[C][O][C][=C][C][=C][Branch2][Ring2][C][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][O][C],COc1ccc(C(Nc2ccc(C(N)=[NH2+])cc2)C(=O)NCc2ccccc2)cc1OC,6.46,BMQMRSICTKGCCO-UHFFFAOYSA-O,,,,COc1ccc(C(Nc2ccc(C(N)=[NH2+])cc2)C(=O)NCc2ccccc2)cc1OC,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][=N][NH1][Ring2][Ring1][Branch2],CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)n[nH]1,6.46,NTMADESEDXKNFZ-UHFFFAOYSA-N,,,CHEMBL191598,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][S][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1],NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1,6.46,RPJIMTALCNCQLV-UHFFFAOYSA-N,11574606.0,"cid is 11574606,compound_name is 4-{[5-(Cyclohexyloxy)[1,2,4]triazolo[1,5-A]pyrimidin-7-YL]amino}benzenesulfonamide,cid_paras is 11574606,Molecular_Weight is 388.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 388.13175969,Monoisotopic_Mass is 388.13175969,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 586,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL203407,,
+[NH3+1][C][Branch2][Ring1][=Branch2][C][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CC(Cc1ccc2ccccc2c1)C(=O)[O-])C(=O)[O-],6.46,YDWIUFASTTZKNI-UHFFFAOYSA-M,,,,[NH3+]C(CC(Cc1ccc2ccccc2c1)C(=O)[O-])C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][N][=C][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCC[NH+]1CCCCC1,6.46,QHIMVPIOWKYPSO-UHFFFAOYSA-O,152774003.0,"cid is 152774003,compound_name is N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-3-ium-4-amine,cid_paras is 152774003,Molecular_Weight is 472.0,XLogP3 is 5.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 471.1799081,Monoisotopic_Mass is 471.1799081,Topological_Polar_Surface_Area is 79.2,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 1,Complexity is 613.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCC[NH+]1CCCCC1,
+[C][C][=C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][O][C][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][O][C][=Branch1][C][=O][O-1],CC=Cc1cc2c(s1)C(O)C(O)CC2(O)C(=O)[O-],6.46,XBFFFFBWIVSOII-UHFFFAOYSA-M,,,,CC=Cc1cc2c(s1)C(O)C(O)CC2(O)C(=O)[O-],
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][N][=N][Ring1][Branch2],COc1ccccc1-c1cc(Cl)nc(N)n1,6.46,SYQGHXNIIBJJKO-UHFFFAOYSA-N,,,CHEMBL1236713,,229007.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][C][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O],COc1ccc2c(c1)[nH]c1c(C)nccc12,6.46,BXNJHAXVSOCGBA-UHFFFAOYSA-N,5280953.0,"This molecule is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. It has a role as a metabolite, an anti-HIV agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a hydride of a harman.",CHEMBL269538,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][O][C][=C][C][Ring1][#Branch2][Ring1][#Branch1][C][C][NH1+1][Branch1][N][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](CCC[NH+]1CCCCC1)C2,6.46,JIMPGPISVDHAIE-UHFFFAOYSA-P,,,,COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](CCC[NH+]1CCCCC1)C2,
+[C][C][=C][C][=C][Branch2][Branch1][Ring1][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][Ring2],Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1,6.46,HUZRXZVIBUNCKL-UHFFFAOYSA-M,,,,Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1,
+[C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1,6.46,FWIJKWMXNHRSRO-UHFFFAOYSA-N,446816.0,"This molecule is a member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes and a member of phenylureas.",CHEMBL87277,,
+[O][=C][Branch1][C][O-1][C][NH2+1][C][C][C][=C][Ring1][=Branch1][O][NH1][C][Ring1][Branch1][=O],O=C([O-])C1[NH2+]CCc2c1o[nH]c2=O,6.46,YRSIGIYXZNQZCI-UHFFFAOYSA-N,,,CHEMBL154535,,92950.0
+[N][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,6.46,AYZRKFOEZQBUEA-UHFFFAOYSA-N,135398514.0,"This molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by amino, (4-hydroxyphenyl)diazenyl, and amino groups at positions 3, 4 and 5, respectively. It is a CDK9 inhibitor (IC50 = 0.35 muM) with 38-fold selectivity for CDK9/cyclin T over other CDK/cyclin complexes. It has a role as an angiogenesis inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of phenols, an aromatic amine and a monoazo compound.",,Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,
+[O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2],O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,6.46,IQPNAANSBPBGFQ-UHFFFAOYSA-N,5280445.0,"These molecules is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an anti-inflammatory agent and an immune system modulator as well as being active against several cancers. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a plant metabolite, a nephroprotective agent, an angiogenesis inhibitor, a c-Jun N-terminal kinase inhibitor, an anti-inflammatory agent, an apoptosis inducer, a radical scavenger and an immunomodulator. It is a 3'-hydroxyflavonoid and a tetrahydroxyflavone. It is a conjugate acid of a luteolin-7-olate.",CHEMBL151,,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(CC1CCCCC1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(N)=O,6.46,SHFAKZBNSNLOQX-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CC1CCCCC1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(N)=O,
+[N][C][=Branch1][C][=O][N][C][=C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring1][#C][C][Branch1][C][N][=O],NC(=O)Nc1cn(-c2cccc3ccccc23)nc1C(N)=O,6.46,CJQCPTLUHOGRQY-UHFFFAOYSA-N,,,,NC(=O)Nc1cn(-c2cccc3ccccc23)nc1C(N)=O,
+[O][=S][=Branch1][C][=O][N][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#C],O=S1(=O)NCN(C2CC2)c2ccc(F)cc21,6.46,FLTMTBPCYAZIKM-UHFFFAOYSA-N,,,CHEMBL2441067,,394915.0
+[C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC1OC(O)C(O)C(O)C1O,6.46,SHZGCJCMOBCMKK-UHFFFAOYSA-N,840.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL273741,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][P][C][C][Branch1][C][NH3+1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][S][O],Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,6.47,LMXOHSDXUQEUSF-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C[NH3+])C(C)C)C(=O)NC(C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)CC)C(C)CC,6.47,PPAWRFGIFUUSAC-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C[NH3+])C(C)C)C(=O)NC(C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)CC)C(C)CC,
+[O][=C][N][C][C][C][Branch1][P][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring1][S][O],O=C1NCCC(OC2OCC(O)C(O)C2O)C1O,6.47,BHZMHPRIYUPDCT-UHFFFAOYSA-N,,,,O=C1NCCC(OC2OCC(O)C(O)C2O)C1O,
+[C][C][C][Branch1][C][C][C][Branch2][O][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C)CC(=O)[O-],6.47,ACBJFJKYNQNKID-UHFFFAOYSA-J,,,,CCC(C)C(NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C)CC(=O)[O-],
+[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][=C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][Ring1][P][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N],O=C(Nc1ccc2ccn(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1,6.47,CPFBZMFUCGHBAP-UHFFFAOYSA-N,5326869.0,"This molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-fluoro-5-morpholin-4-ylbenzoic acid with the amino group of 1-[2-(pyridin-4-yl)ethyl]indol-6-amine It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of indoles, a member of benzamides, an aminoalkylpyridine and a member of monofluorobenzenes.",CHEMBL193264,,
+[O][=C][C][=C][C][Branch2][Ring1][N][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=Ring1][=C][O][=C][C][Ring2][Ring1][Branch1][O],O=C1C=CC(c2oc3cc(O)c(O)c(O)c3c(=O)c2O)=CC1O,6.47,GGNPAXCQMBYWNX-UHFFFAOYSA-N,,,,O=C1C=CC(c2oc3cc(O)c(O)c(O)c3c(=O)c2O)=CC1O,
+[N][=C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][Ring1][#C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][P],N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(F)cc3)CC2)CC1,6.47,ZYXXDTSBKAWETF-UHFFFAOYSA-N,,,,N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(F)cc3)CC2)CC1,
+[C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Ring1][Branch2][C][NH3+1][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC([NH3+])C(=O)NC1C(=O)N2C(CCC1C[NH3+])CCC2C(=O)NC(c1ccccc1)c1ccccc1,6.47,XXJHZERDDCOFPK-UHFFFAOYSA-P,,,,CCC([NH3+])C(=O)NC1C(=O)N2C(CCC1C[NH3+])CCC2C(=O)NC(c1ccccc1)c1ccccc1,
+[C][C][=C][C][=C][C][Branch2][Branch1][=Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][=C][Ring2][Ring2][Branch1],Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1,6.47,ZKESOLNZMJUNTF-UHFFFAOYSA-N,,,CHEMBL497033,,185074.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],NS(=O)(=O)c1cccs1,6.47,KTFDYVNEGTXQCV-UHFFFAOYSA-N,72881.0,This molecule is a member of thiophenes.,CHEMBL3265256,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=C([O-])c1ccccc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1Cl,6.47,HLWGMGIORMMWMJ-UHFFFAOYSA-M,,,,O=C([O-])c1ccccc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1Cl,
+[NH3+1][C][Branch2][Ring2][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#C][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]C(CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1,6.47,NRHASZRDWOUMFD-UHFFFAOYSA-O,,,,[NH3+]C(CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1,
+[C][=C][N][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][NH2+1][C][C][Ring1][#Branch2][C][Ring1][=Branch1],c1cnc2cc3c(cc2n1)C1C[NH2+]CC3C1,6.47,JQSHBVHOMNKWFT-UHFFFAOYSA-O,59228858.0,This molecule is an organic cation obtained by protonation of the secondary amino group of varenicline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a varenicline.,,c1cnc2cc3c(cc2n1)C1C[NH2+]CC3C1,
+[C][S][C][=S+1][Cu+5][Branch1][C][Cl][N+1][=Branch2][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Ring1][S][N][Ring2][Ring1][Ring1],CSC1=[S+][Cu+5]2(Cl)[N+](=C(c3ccccn3)c3cccc[n+]32)N1,6.47,RNZDBFMIPYFBCB-UHFFFAOYSA-M,,,,CSC1=[S+][Cu+5]2(Cl)[N+](=C(c3ccccn3)c3cccc[n+]32)N1,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F],O=C([O-])c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F,6.47,ONNNBBBPFLLYHY-UHFFFAOYSA-M,,,,O=C([O-])c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F,
+[C][O][C][=C][C][=C][Branch1][P][N][C][Branch1][C][S][=N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C],COc1ccc(NC(S)=NCCCn2ccnc2)cc1OC,6.47,FZQXMGLQANXZRP-UHFFFAOYSA-N,6539196.0,"cid is 6539196,compound_name is 1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea,cid_paras is 6539196,Molecular_Weight is 320.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 320.13069707,Monoisotopic_Mass is 320.13069707,Topological_Polar_Surface_Area is 92.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 346,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL201747,,122688.0
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O)C(C)O)C(C)O,6.47,VXBWSUXWQOQVTK-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O)C(C)O)C(C)O,
+[O][=C][Branch2][Ring1][S][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1,6.48,YDCGVASFVACWKF-UHFFFAOYSA-N,,,,O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1,
+[O][=C][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],O=C([O-])CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,6.48,SRAHBOKVSSZEHQ-UHFFFAOYSA-K,,,,O=C([O-])CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][C][=C][C][C][C][NH1][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][C][Branch1][Ring2][C][Ring1][=N][NH2+1][C][C][C][C][Ring1][S][Ring1][#Branch1],CC1=CC2Cc3[nH]c(=O)ccc3C3(C1)[NH2+]CCCC23,6.48,YYWGABLTRMRUIT-UHFFFAOYSA-O,,,,CC1=CC2Cc3[nH]c(=O)ccc3C3(C1)[NH2+]CCCC23,
+[C][O][C][=C][C][=C][Branch1][O][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][C][C][C][C][Ring1][Branch1],COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,6.48,HJORMJIFDVBMOB-UHFFFAOYSA-N,5092.0,This molecule is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.,CHEMBL63,,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,6.48,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[C][C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F],CCCc1ccc(NC(=O)c2ccccc2NCC2=CCC(=O)N=C2)cc1C(F)(F)F,6.48,HZLOMBXYHBZPIC-UHFFFAOYSA-N,,,,CCCc1ccc(NC(=O)c2ccccc2NCC2=CCC(=O)N=C2)cc1C(F)(F)F,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][N][=O],CCOC(=O)CC(O)C(=O)NC(CCC#N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O,6.48,QRCIRXHNWBRPBN-UHFFFAOYSA-O,,,,CCOC(=O)CC(O)C(=O)NC(CCC#N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch2],O=C([O-])C(=O)N(Cc1cccc(Cl)c1)Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1,6.48,VTJWHBBWMSLPBI-UHFFFAOYSA-M,,,,O=C([O-])C(=O)N(Cc1cccc(Cl)c1)Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1,
+[C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring2][Ring1][C][Ring1][Branch2],Cc1c(-c2ccccc2)ccc2nc(N)nc(N)c12,6.48,HUCOXWPHDFINIW-UHFFFAOYSA-N,,,,Cc1c(-c2ccccc2)ccc2nc(N)nc(N)c12,
+[C][C][=N][C][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][=C][N][Ring1][N][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],Cc1nc(-c2ccnc(N)n2)cn1Cc1c(Cl)cccc1Cl,6.48,CKSSZTMRRVJNNG-UHFFFAOYSA-N,2766552.0,"CID is 2766552,compound_name is 4-[1-(2,6-Dichlorobenzyl)-2-Methyl-1h-Imidazol-4-Yl]pyrimidin-2-Amine,cid_paras is 2766552,Molecular_Weight is 334.2,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 333.0548008,Monoisotopic_Mass is 333.0548008,Topological_Polar_Surface_Area is 69.6,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 362.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1233922,,
+[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1],COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1,6.48,RPYWXZCFYPVCNQ-UHFFFAOYSA-N,122226.0,"CID is 122226,compound_name is 3-[(2,4-Dimethoxyphenyl)methylidene]-3,4,5,6-tetrahydro-2,3'-bipyridine,cid_paras is 122226,Molecular_Weight is 308.4,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 308.152477885,Monoisotopic_Mass is 308.152477885,Topological_Polar_Surface_Area is 43.7,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 447.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][C][C][Ring2][Ring1][N],CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccc(C[NH3+])cc3)nc3ccccc23)CC1,6.48,XMVDERVZJOZBTJ-UHFFFAOYSA-O,,,,CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccc(C[NH3+])cc3)nc3ccccc23)CC1,
+[O][=C][Branch1][N][N][C][=N][C][=C][Branch1][C][Br][S][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1,6.48,VRHXEPNJEQXSSS-UHFFFAOYSA-N,24780158.0,"cid is 24780158,compound_name is N-{[(2z)-5-Bromo-1,3-Thiazol-2(3h)-Ylidene]carbamoyl}-3-Chlorobenzenesulfonamide,cid_paras is 24780158,Molecular_Weight is 396.7,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 394.88007,Monoisotopic_Mass is 394.88007,Topological_Polar_Surface_Area is 125,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 459.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL595149,,206966.0
+[C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=N][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCCCC(=O)NC1C(=N)OC(CO)C(O)C1O,6.48,LVXXEYDJCJFILL-UHFFFAOYSA-N,,,,CCCCC(=O)NC1C(=N)OC(CO)C(O)C1O,
+[C][O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COCC(NC(C)=O)C(=O)NCc1ccccc1,6.48,VPPJLAIAVCUEMN-UHFFFAOYSA-N,21634109.0,"CID is 21634109,compound_name is Lacosamide (racemate),cid_paras is 21634109,Molecular_Weight is 250.29,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 250.13174244,Monoisotopic_Mass is 250.13174244,Topological_Polar_Surface_Area is 67.4,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 275.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL57293,,
+[C][S][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring1][#C],CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CC[NH2+]CC3)ccc12,6.48,DHDKYDLNUPJXFQ-UHFFFAOYSA-O,,,,CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CC[NH2+]CC3)ccc12,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch2][Ring2][=Branch1][O][C][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][Branch1][C][O][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring1][C][O][O][Ring2][Ring1][S],O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(OC2C(COS(=O)(=O)[O-])OC(O)C(NS(=O)(=O)[O-])C2O)O1,6.48,LRPGJWKAYQRIAQ-UHFFFAOYSA-J,,,,O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(OC2C(COS(=O)(=O)[O-])OC(O)C(NS(=O)(=O)[O-])C2O)O1,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O],CCOc1ccccc1-c1nc(-c2ccncc2)no1,6.48,KGGKTXHZJKALQU-UHFFFAOYSA-N,891438.0,"CID is 891438,compound_name is 4-[5-(2-Ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine,cid_paras is 891438,Molecular_Weight is 267.28,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 267.100776666,Monoisotopic_Mass is 267.100776666,Topological_Polar_Surface_Area is 61,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 297.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1581319,,307227.0
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Ring1][Branch1][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,6.48,ZWJUGLBUMFWRAR-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(OCC2OC(O)C(O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1],CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1,6.48,DWTTZBARDOXEAM-UHFFFAOYSA-N,22283.0,"This molecule is isolated from Fusarium species. It is an anabolic agent and estrogenic agent (mainly veterinary use). This molecule is used as a growth promoter for food animals. It was banned by the EU in 1989, but is still permitted in the USA and some other countries. It may also arise in livestock by ingestion of Fusarium contaminated pasture or feeds. This molecule has been shown to exhibit muscle building function (A7851). This molecule belongs to the family of Macrolides and Analogues. These are organic compounds containing a lactone ring of at least twelve members[1]. The term 'macrolide' encompasses a diverse family of unrelated compounds with large macrolactam rings[2].",,CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1,
+[C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][=Branch1],Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)[O-])n1,6.48,JWCUSQCZMQIBMR-UHFFFAOYSA-M,,,,Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)[O-])n1,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring2][Ring1][#Branch2],COc1cc(OC)nc(C2CCCCC2C(=O)NCc2ccc(Cl)c(Cl)c2)n1,6.48,WLATXSVSKGEBKX-UHFFFAOYSA-N,,,,COc1cc(OC)nc(C2CCCCC2C(=O)NCc2ccc(Cl)c(Cl)c2)n1,
+[C][C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],CCc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12,6.48,ZZRMWNVKNUSFBE-UHFFFAOYSA-N,,,,CCc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12,
+[C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],CC(CCC(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,6.48,SMEROWZSTRWXGI-UHFFFAOYSA-M,,,,CC(CCC(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,
+[NH2+1][=C][Branch1][Ring1][N][O][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH2+]=C(NO)NCCCC([NH3+])C(=O)[O-],6.48,FQWRAVYMZULPNK-UHFFFAOYSA-O,,,,[NH2+]=C(NO)NCCCC([NH3+])C(=O)[O-],
+[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][B][Branch1][C][O][O],O=C(Cc1cccs1)NCB(O)O,6.49,VXAPSUDMBNWYNC-UHFFFAOYSA-N,,,CHEMBL320049,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,6.49,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][C][Branch1][C][O][C][Branch2][#Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(O)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)Cc1ccccc1,6.49,NBXTYOFCRLRKPF-UHFFFAOYSA-O,,,,CC(O)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)Cc1ccccc1,
+[C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][=Branch1][C][=O][O][C],COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OC,6.49,SUACYXRSGYYBGT-UHFFFAOYSA-M,,,,COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OC,
+[N][C][=N][C][Branch1][C][N][=N][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Br][=N][Ring2][Ring1][C],Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1,6.49,RXSSKAZHCZWJPP-UHFFFAOYSA-N,,,,Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1,
+[C][C][C][C][C][C][C],CCCCCCC,6.49,IMNFDUFMRHMDMM-UHFFFAOYSA-N,8900.0,"This molecule is a clear colorless liquids with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). It has a role as a non-polar solvent and a plant metabolite. It is a volatile organic compound and an alkane., This molecule is a natural product found in Vitis rotundifolia, Patrinia villosa, and other organisms with data available., This molecule is found in cardamom. Heptane is an alkane hydrocarbon with the chemical formula CH3(CH2)8CH3. Heptane has 9 isomers, or 11 if enantiomers are counted. (Wikipedia). This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",CHEMBL134658,,
+[O][=C][C][C][N][Branch2][Ring2][Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][S],O=C1CCN(CCCS(=O)(=O)N2CCCC2C(O)(c2ccccc2)c2ccccc2)C(=O)N1,6.49,KRLSNUTXAJBQMX-UHFFFAOYSA-N,,,,O=C1CCN(CCCS(=O)(=O)N2CCCC2C(O)(c2ccccc2)c2ccccc2)C(=O)N1,
+[NH3+1][C][Branch1][#Branch2][C][C][=N][S][NH1][C][Ring1][Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ns[nH]c1=O)C(=O)[O-],6.49,SEVVPWOEIHLQGH-UHFFFAOYSA-N,,,CHEMBL1094324,,
+[C][C][=C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][=C][C][Ring2][Ring1][=N][=N][Ring2][Ring1][P],Cc1ccc2cc(CC3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)ccc2n1,6.49,FVPWEZQBGAOBRM-UHFFFAOYSA-N,,,CHEMBL1092584,,217901.0
+[C][S][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][=O][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2],CSc1nc(Cl)c(C=O)c(Nc2ccc(S(N)(=O)=O)cc2)n1,6.49,KJYFMIWARJDIAU-UHFFFAOYSA-N,,,CHEMBL1233721,,228906.0
+[C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N+1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],CC(c1cccc2ccccc12)[N+]1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,6.49,KABMDCQAWOTSEC-UHFFFAOYSA-N,,,,CC(c1cccc2ccccc12)[N+]1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)[O-],6.49,SNTUQIQTAZQYIG-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)[O-],
+[C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch2][N][C][Branch1][=Branch2][N][C][=C][C][=N][NH1][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][=N][Ring2][Ring1][=Branch1],Cc1nc(N)nc(-n2c(Nc3ccn[nH]3)nc3ccccc32)n1,6.49,DMMFPXAFVNDPCA-UHFFFAOYSA-N,,,CHEMBL1615183,,315515.0
+[C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N+1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],CC(C(=O)c1ccc(O)cc1)[N+]1CCC(Cc2ccccc2)CC1,6.49,ZUCWHMSWQIBKMP-UHFFFAOYSA-N,,,,CC(C(=O)c1ccc(O)cc1)[N+]1CCC(Cc2ccccc2)CC1,
+[C][=C][C][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P],c1ccc(Nc2cccc3ccccc23)cc1,6.49,XQVWYOYUZDUNRW-UHFFFAOYSA-N,7013.0,"This molecule appears as white to slightly yellowish prisms or reddish brown crystalline powder. (NTP, 1992)",CHEMBL170408,,101050.0
+[C][N][C][C][=Branch1][C][=N][N][C][Branch1][C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][Ring2][Ring1][Branch2][=O],CN1CC(=N)NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O,6.49,MRYFMHAPTQCQLE-UHFFFAOYSA-N,,,CHEMBL1923158,,339866.0
+[O][=C][Branch1][C][O-1][C][C][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,6.49,KWLUIYFCMHKLKY-UHFFFAOYSA-M,,,,O=C([O-])CCC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][=N][Ring2][Ring1][Branch1],CNC(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCOCC3)cc2OC)n1,6.49,MMFUMGAALISETK-UHFFFAOYSA-N,,,CHEMBL2409589,,390415.0
+[C][C][C][Branch1][Ring1][C][C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1OC(C(=O)[O-])=CC(O)C1NC(C)=O,6.49,UUULUCUBSUJBNQ-UHFFFAOYSA-M,,,,CCC(CC)OC1OC(C(=O)[O-])=CC(O)C1NC(C)=O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],6.49,JWSDZCBFZWXALR-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][Cl],Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl,6.49,GFWMYYSJLSUPMD-UHFFFAOYSA-M,,,,Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl,
+[O][=C][Branch2][Ring1][C][N][C][C][C][NH2+1][C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][N][C][C][=C][S][C][=Ring1][Branch1],O=C(NCCC[NH2+]Cc1cc(Cl)sc1Cl)Nc1ccsc1,6.49,SZYXSDCUJDMWNQ-UHFFFAOYSA-O,,,,O=C(NCCC[NH2+]Cc1cc(Cl)sc1Cl)Nc1ccsc1,
+[C][C][C][Branch1][C][O][C][C][C][NH1+1][Branch2][#Branch1][=C][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C][C][Branch2][Ring1][Branch2][C][C][Branch1][Ring1][C][C][C][=C][C][NH1+1][C][C][C][Ring2][Ring1][Branch1][Ring1][=N][C][Ring1][Branch1][Ring1][O][O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][C][Ring2][Ring1][Branch1][=O][C][Ring2][Branch1][Branch1][C][Ring2][Branch1][=Branch2],CCC1(O)CC2C[NH+](CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C5(CC6(CC)C=CC[NH+]7CCC43C76)OC(=O)N(CCCl)C5=O)C2)C1,6.5,NUXKIZBEPYVRKP-UHFFFAOYSA-P,,,,CCC1(O)CC2C[NH+](CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C5(CC6(CC)C=CC[NH+]7CCC43C76)OC(=O)N(CCCl)C5=O)C2)C1,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][Branch1][Ring1][C][F][C][Ring1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1],O=S(=O)(c1ccc2c(c1)C[NH2+]C(CF)C2)N1CCSCC1,6.5,SBUKSNPHYWXCDG-UHFFFAOYSA-O,,,,O=S(=O)(c1ccc2c(c1)C[NH2+]C(CF)C2)N1CCSCC1,
+[O][=C][Branch1][S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],O=C(NC1Cc2ccccc2C1O)c1cc2cc(Cl)sc2[nH]1,6.5,LRHOLHTVXXSIMG-UHFFFAOYSA-N,15991546.0,"cid is 15991546,compound_name is 2-Chloro-N-[(1r,2r)-1-Hydroxy-2,3-Dihydro-1h-Inden-2-Yl]-6h-Thieno[2,3-B]pyrrole-5-Carboxamide,cid_paras is 15991546,Molecular_Weight is 332.8,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 332.0386265,Monoisotopic_Mass is 332.0386265,Topological_Polar_Surface_Area is 93.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 452,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NC1Cc2ccccc2C1O)c1cc2cc(Cl)sc2[nH]1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],NS(=O)(=O)c1ccccc1F,6.5,WFLBWYLZCQOPCA-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccccc1F,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CCCCCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)=O,6.5,KFJBBCJEBVHMMY-UHFFFAOYSA-P,,,,NC(=[NH2+])NCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CCCCCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)=O,
+[N][C][=N][C][Branch1][P][C][C][=C][C][=C][Branch1][C][N][NH1][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCOCC2)n1,6.5,IBSXLFOFZRSWEZ-UHFFFAOYSA-N,,,CHEMBL1614772,,315477.0
+[C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring1][P][=O],CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O,6.5,WIKGAEMMNQTUGL-UHFFFAOYSA-N,,,CHEMBL381230,,120307.0
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],O=c1cc(-c2ccc(Br)cc2)oc2ccccc12,6.5,URZUAHXELZUWFE-UHFFFAOYSA-N,1686.0,This molecule is a natural product found in Nocardiopsis and Bruguiera gymnorhiza with data available.,CHEMBL294099,,31741.0
+[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N+1][Ring1][S][C][C][N][Ring1][Branch1],OC1(c2ccc(Cl)cc2)c2ccccc2C2=[N+]1CCN2,6.5,ZPXSCAKFGYXMGA-UHFFFAOYSA-O,,,,OC1(c2ccc(Cl)cc2)c2ccccc2C2=[N+]1CCN2,
+[O][=C][Branch2][Ring1][=Branch1][N][C][C][C][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][I][=C][Ring1][Branch2][O][N][C][C][=C][S][C][=Ring1][Branch1],O=C(NCCC[NH2+]Cc1cc(Cl)cc(I)c1O)Nc1ccsc1,6.5,UJOHHPWMXXTHSR-UHFFFAOYSA-O,,,,O=C(NCCC[NH2+]Cc1cc(Cl)cc(I)c1O)Nc1ccsc1,
+[O][=C][Branch2][Ring1][#C][N][C][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch1],O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC1(C(=O)[O-])CC1,6.5,VRNHYZLBDDWTFH-UHFFFAOYSA-L,,,,O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC1(C(=O)[O-])CC1,
+[C][=C][C][NH1+1][Branch1][C][C][C][C][C][C][C][C][O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][S][C][Ring1][N][=C][Ring1][S],C=CC[NH+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1,6.51,UCIDPJLYUKNYFZ-UHFFFAOYSA-O,,,,C=CC[NH+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][Branch1][C][N][=O],CC(=O)NC(CS)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CS)C(N)=O,6.51,NGUGQUJSZSLZLE-UHFFFAOYSA-N,,,,CC(=O)NC(CS)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CS)C(N)=O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch2][Ring1][Ring2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][Ring1][C][O][O][C][Ring2][Ring1][Ring2][N][C][=C][Branch1][Ring1][C][O][N][=N][Ring1][#Branch1],CC(=O)NC1C(O)C(OC2OC(C)C(O)C(O)C2O)C(CO)OC1n1cc(CO)nn1,6.51,DIPPORKPEKTIQC-UHFFFAOYSA-N,,,,CC(=O)NC1C(O)C(OC2OC(C)C(O)C(O)C2O)C(CO)OC1n1cc(CO)nn1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C([NH3+])CCSC)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O,6.51,AFJDFBQWOIGOLV-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C([NH3+])CCSC)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O,
+[O][=C][Branch2][Ring1][N][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1],O=C(CC(NC(=O)OCc1ccccc1)c1ccccc1)Nc1nnc(S)s1,6.51,AWAKNMKLVLWIIQ-UHFFFAOYSA-N,,,,O=C(CC(NC(=O)OCc1ccccc1)c1ccccc1)Nc1nnc(S)s1,
+[C][O][C][=C][C][Branch2][Ring1][=N][C][=C][N][=C][Branch1][C][N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][O],COc1cc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)ccc1O,6.51,MGGHBVJICDPMQM-UHFFFAOYSA-N,,,CHEMBL600441,,209917.0
+[C][C][Branch1][C][C][C][N][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1],CC1(C)CNc2cc(O)c(C(=O)N3Cc4ccccc4C3)cc21,6.51,ATFBTSVSJAEVMV-UHFFFAOYSA-N,,,CHEMBL1215538,,
+[O][=C][Branch2][Ring1][=N][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N+1][Ring1][=Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OC1CC2CCC(C1)[N+]2CC(O)c1ccccc1)c1ccccc1,6.51,AYJYKCIUWICTSQ-UHFFFAOYSA-N,,,,O=C(OC1CC2CCC(C1)[N+]2CC(O)c1ccccc1)c1ccccc1,
+[C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][Branch2],CC1CC(C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)[O-])C1,6.51,JSVSGWHGYIDZFX-UHFFFAOYSA-M,,,,CC1CC(C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)[O-])C1,
+[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)C([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-],6.51,UEWUHVYUVKPJPE-UHFFFAOYSA-N,20054392.0,"cid is 20054392,compound_name is H-DL-Val-DL-Tyr-DL-Tyr-DL-Phe-OH,cid_paras is 20054392,Molecular_Weight is 590.7,XLogP3 is -0.5,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 14,Exact_Mass is 590.27404956,Monoisotopic_Mass is 590.27404956,Topological_Polar_Surface_Area is 191,""Unit"":""Ų"",Heavy_Atom_Count is 43,Formal_Charge is 0,Complexity is 909,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)C([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[N][C][=N][C][Branch2][Ring2][Ring1][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=C][Ring1][N][=N][Ring2][Ring2][Branch1],Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(CC([NH3+])C(=O)[O-])cc2)n1,6.51,JZWUKILTKYJLCN-UHFFFAOYSA-N,,,,Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(CC([NH3+])C(=O)[O-])cc2)n1,
+[C][C][=C][C][=C][Branch2][Branch1][=Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring2][Branch1],Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc(N)cc34)c2)cc1,6.51,VOLXCNVOKHMTKN-UHFFFAOYSA-N,,,CHEMBL570427,,204328.0
+[O][C][C][N][C][=N][C][=N][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P],OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12,6.51,UQHINZSKNAAVOZ-UHFFFAOYSA-N,,,CHEMBL189434,,
+[C][C][C][C][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCCC(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCC)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)O)C(=O)NC(C)C(=O)[O-],6.51,XTHPNXDEFNAJAM-UHFFFAOYSA-O,,,,CCCC(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCC)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)O)C(=O)NC(C)C(=O)[O-],
+[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][NH2+1][C][C][NH1+1][C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=N][Ring1][=Branch2][C][Ring1][P][O][S][Ring2][Ring1][O],Cc1nnc(C[NH2+]CC[NH+]2C(O)c3cccc4c(N(C)C)ccc(c34)C2O)s1,6.51,HYLWTXKACSMJCB-UHFFFAOYSA-P,,,,Cc1nnc(C[NH2+]CC[NH+]2C(O)c3cccc4c(N(C)C)ccc(c34)C2O)s1,
+[C][=C][C][=C][Branch2][Ring1][=N][N][N][=N][C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],c1ccc(-n2nnc(-c3ccccc3OCc3ccco3)n2)cc1,6.51,SEBHGPQMDPTLAQ-UHFFFAOYSA-N,,,,c1ccc(-n2nnc(-c3ccccc3OCc3ccco3)n2)cc1,
+[O][=S][=Branch1][C][=O][Branch1][Ring1][C][Cl][N][C][B][Branch1][C][O][O],O=S(=O)(CCl)NCB(O)O,6.51,DYDOICABPAYWAK-UHFFFAOYSA-N,,,,O=S(=O)(CCl)NCB(O)O,
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],O=c1cc(-c2cccc(O)c2)oc2ccccc12,6.51,ISZWRZGKEWQACU-UHFFFAOYSA-N,,,CHEMBL147552,,87920.0
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=N][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][Ring1][=C][NH1][N][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N][O][C],COc1ccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)[nH]n2)cc1OC,6.51,YLSKPWFLSHNDEO-UHFFFAOYSA-N,24775639.0,"cid is 24775639,compound_name is N~4~-{3-[2-(3,4-Dimethoxyphenyl)ethyl]-1h-Pyrazol-5-Yl}-N~2~-[(3-Methyl-1,2-Oxazol-5-Yl)methyl]pyrimidine-2,4-Diamine,cid_paras is 24775639,Molecular_Weight is 435.5,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 10,Exact_Mass is 435.20188768,Monoisotopic_Mass is 435.20188768,Topological_Polar_Surface_Area is 123,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 560.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3109570,,400966.0
+[O][=C][Branch1][C][O-1][C][Branch1][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(S)Cc1ccccc1,6.52,HGIOOMCLOWLFTJ-UHFFFAOYSA-M,,,,O=C([O-])C(S)Cc1ccccc1,
+[C][C][=Branch1][C][=O][N][C][C][C][C][N][OH1+1][Fe+7][Branch2][=Branch1][C][O+1][=C][Branch1][#Branch2][C][C][C][C][O][C][Ring1][#C][=O][N][Branch2][Ring2][=N][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][Branch1][OH1+1][Ring2][Ring1][Branch2][C][Branch1][=Branch2][C][C][Branch1][C][C][C][C][O][=O+1][Ring2][Ring1][S][N][C][Ring2][Ring1][Ring2][=O][OH1+1][Ring2][Ring2][Ring2][O+1][=C][Ring2][Ring2][Branch2][C][C][Branch1][C][C][C][C][O],CC(=O)NC1CCCN2[OH+][Fe+7]345([O+]=C(CCCCOC1=O)N(CCCC1NC(=O)C(CCCN([OH+]3)C(CC(C)CCO)=[O+]4)NC1=O)[OH+]5)[O+]=C2CC(C)CCO,6.52,PLGCKGBDDOFXOW-UHFFFAOYSA-N,,,,CC(=O)NC1CCCN2[OH+][Fe+7]345([O+]=C(CCCCOC1=O)N(CCCC1NC(=O)C(CCCN([OH+]3)C(CC(C)CCO)=[O+]4)NC1=O)[OH+]5)[O+]=C2CC(C)CCO,
+[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCC=CCCCCCCCC(=O)[O-],6.52,ZQPPMHVWECSIRJ-UHFFFAOYSA-M,91436.0,This molecule is an octadecenoate in which the double bond is at C-9. It is a conjugate base of an octadec-9-enoic acid.,,CCCCCCCCC=CCCCCCCCC(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][C][=O],CCCCCCCCCCC=O,6.52,KMPQYAYAQWNLME-UHFFFAOYSA-N,8186.0,"This molecule is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as an antimycobacterial drug, a volatile oil component and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.",CHEMBL1236576,,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)[O-],6.52,UJEHBBJNTXWHCI-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][S][C][C][C][Branch2][N][Ring2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],CSCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(N)=O,6.52,WTYRSLKDAYHIBN-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(N)=O,
+[C][N+1][=C][N][=C][C][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=N][NH1][C][Ring1][=C][=C][Ring2][Ring1][C][N],C[n+]1cnc2c(C3OC(CO)C(O)C3O)n[nH]c2c1N,6.52,UHYKIYIKTWEXSX-UHFFFAOYSA-O,,,,C[n+]1cnc2c(C3OC(CO)C(O)C3O)n[nH]c2c1N,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][N][C][=Branch1][C][=NH2+1][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(NC(=O)C(NC(=O)NC(Cc1ccccc1)C(=O)[O-])C1CCNC(=[NH2+])N1)C(=O)NC(CO)Cc1ccccc1,6.52,WWGFZZYPXWHLAT-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(NC(=O)NC(Cc1ccccc1)C(=O)[O-])C1CCNC(=[NH2+])N1)C(=O)NC(CO)Cc1ccccc1,
+[NH3+1][C][Branch1][P][C][N][C][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-],6.52,AEKIJKSVXKWGRJ-UHFFFAOYSA-N,3496893.0,"cid is 3496893,compound_name is 2-amino-3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid,cid_paras is 3496893,Molecular_Weight is 278.06,XLogP3 is -3.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 276.96982,Monoisotopic_Mass is 276.96982,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 354,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL449296,,175429.0
+[C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][Branch1][C][C][C],COc1nccnc1CC(C)C,6.52,UXFSPRAGHGMRSQ-UHFFFAOYSA-N,32594.0,This molecule is a metabolite found in or produced by Saccharomyces cerevisiae.,CHEMBL97355,,
+[N][C][=N][C][=N][N][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=C][Ring2][Ring1][=Branch2][N][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring2][Ring1],Nc1nc2nn(-c3cccc(C(=O)NCc4ccccc4Sc4ccccc4CO)c3)nc2c(=O)[nH]1,6.52,IXDQOBDHBWEZOH-UHFFFAOYSA-N,,,CHEMBL297273,,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,6.52,HVYWMOMLDIMFJA-UHFFFAOYSA-N,304.0,"This molecule is a natural product found in Mus musculus, Bugula neritina, and other organisms with data available.",CHEMBL3184306,,
+[N][C][=C][C][=C][NH1][C][Branch2][Ring2][Ring2][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][O][=C][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][=N],Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1,6.52,BVBGZXXLVHYBKI-UHFFFAOYSA-M,,,,Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O,6.52,LDYAAXYCNHAPAQ-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O,
+[C][C][=C][C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][#Branch2][Cl],Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl,6.52,INAZPZCJNPPHGV-UHFFFAOYSA-N,,,CHEMBL212218,,
+[O][=C][Branch1][C][O-1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][#C][Br],O=C([O-])COc1c(C(=O)[O-])sc(-c2ccc(O)cc2)c1Br,6.52,QZWUMLLRAVGBHC-UHFFFAOYSA-L,,,,O=C([O-])COc1c(C(=O)[O-])sc(-c2ccc(O)cc2)c1Br,
+[O][=C][Branch1][#C][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][O],O=C(C=Cc1ccc(Cl)cc1Cl)NO,6.52,LHTLDFWBUPYUDR-UHFFFAOYSA-N,11708451.0,"cid is 11708451,compound_name is (2e)-3-(2,4-Dichlorophenyl)-N-Hydroxyacrylamide,cid_paras is 11708451,Molecular_Weight is 232.06,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 230.9853839,Monoisotopic_Mass is 230.9853839,Topological_Polar_Surface_Area is 49.3,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 233,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(C=Cc1ccc(Cl)cc1Cl)NO,
+[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1,6.52,OJBJALUJMRMNIR-UHFFFAOYSA-N,,,,CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1,
+[O][=C][Branch1][C][O-1][C][O][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][S][C][Branch2][Ring2][Branch2][C][=C][C][=C][C][Branch2][Ring1][N][N][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][P][Br],O=C([O-])COc1c(-c2nn[nH]n2)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br,6.52,XUNHAAXAXQCMHA-UHFFFAOYSA-M,,,,O=C([O-])COc1c(-c2nn[nH]n2)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][N][C][Ring1][Branch1][=O],CCCCCCCCCC(=O)CC(=O)NC1CCNC1=O,6.52,VEYZCVBECUYIJZ-UHFFFAOYSA-N,16122585.0,This molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which a hydrogen at the 3 pro-S position is replaced by a 3-oxododecanamido group. It has a role as an epitope. It is functionally related to a 3-oxolauric acid.,,CCCCCCCCCC(=O)CC(=O)NC1CCNC1=O,
+[O][=C][Branch1][C][O-1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],O=C([O-])CC(OC(=O)C=Cc1ccc(O)cc1)C(OC(=O)C=Cc1ccc(O)cc1)C(=O)[O-],6.52,VJLMRHSHSNLOGC-UHFFFAOYSA-L,,,,O=C([O-])CC(OC(=O)C=Cc1ccc(O)cc1)C(OC(=O)C=Cc1ccc(O)cc1)C(=O)[O-],
+[Br][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][O][Br],Brc1c(Br)c(Br)c2[nH]cnc2c1Br,6.52,LOEIRDBRYBHAJB-UHFFFAOYSA-N,,,CHEMBL373937,,139374.0
+[O][=C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][Branch2],O=C1CCC(C(=O)[O-])N1,6.52,ODHCTXKNWHHXJC-UHFFFAOYSA-M,21226158.0,This molecule is the conjugate base of 5-oxoproline. It has a role as a human metabolite. It is a conjugate base of a 5-oxoproline.,,O=C1CCC(C(=O)[O-])N1,
+[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],[NH3+]C(CO)C(=O)[O-],6.52,MTCFGRXMJLQNBG-UHFFFAOYSA-N,6857552.0,"This molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of serine. It is a tautomer of a serine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,[NH3+]C(CO)C(=O)[O-],
+[C][C][C][C][C][C][C][C][C][NH1+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][C][O],CCCCCCCCC[NH+]1CC(O)C(O)C(O)C1CO,6.52,FTSCEGKYKXESFF-UHFFFAOYSA-O,,,,CCCCCCCCC[NH+]1CC(O)C(O)C(O)C1CO,
+[O][=C][C][C][Branch2][Branch1][=C][C][=C][C][=C][Branch2][Branch1][C][C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][N][C][=C][Ring2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring2][=Branch2],O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(Cc4ccccc4)[nH]3)cc2)S(=O)(=O)N1,6.52,UMIIBUJRMKQTQV-UHFFFAOYSA-N,,,CHEMBL252277,,158347.0
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(C)C)C(=O)NC(C(=O)[O-])C(C)O,6.52,FJGSBZZBNJOXKU-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(C)C)C(=O)NC(C(=O)[O-])C(C)O,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][Branch1][C][C][C].[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C([NH3+])C(C)C)C(C)CC)C(C)CC)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C=O)C(C)C.[NH3+]C(CO)C(=O)[O-],6.52,QYSUUDLCEOXEIR-UHFFFAOYSA-T,,,,CCC(C)C(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C([NH3+])C(C)C)C(C)CC)C(C)CC)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C=O)C(C)C.[NH3+]C(CO)C(=O)[O-],
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O][NH1][Ring2][Ring1][C],Cc1cc(C)c(C=C2C(=O)Nc3ccc(N)cc32)[nH]1,6.52,XYONNOXYJMPBMA-UHFFFAOYSA-N,,,,Cc1cc(C)c(C=C2C(=O)Nc3ccc(N)cc32)[nH]1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH2+1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCC2)cc1,6.52,WXYKSWZWRHMJTE-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCC2)cc1,
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,6.52,MQPXOVRKKPPKFZ-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[C][C][Branch1][=Branch2][C][=C][C][=Branch1][C][=O][N][O][=C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1,6.52,RTKIYFITIVXBLE-UHFFFAOYSA-N,,,,CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1,
+[NH3+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],[NH3+]C1C(O)C(O)C(O)C1O,6.52,LZCRRHQKPAEPKL-UHFFFAOYSA-O,,,,[NH3+]C1C(O)C(O)C(O)C1O,
+[C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][N][Cl],C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,6.52,AVOLMBLBETYQHX-UHFFFAOYSA-M,6918973.0,"cid is 6918973,compound_name is 2-[2,3-Dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate,cid_paras is 6918973,Molecular_Weight is 302.13,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 301.0034392,Monoisotopic_Mass is 301.0034392,Topological_Polar_Surface_Area is 66.4,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is -1,Complexity is 364,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl,
+[C][C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch2][Ring1][#C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][#C][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring2][Ring1][=C],CCCOC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(O)C(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1,6.52,XTRJOUSVUHWYLI-UHFFFAOYSA-L,,,,CCCOC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(O)C(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH2+1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCC2)cc1,6.52,WXYKSWZWRHMJTE-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCC2)cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(CCC(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-],6.52,FMNCPUGORYYCEM-UHFFFAOYSA-M,50909834.0,"This molecule is a peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid.",,CC([NH3+])C(=O)NC(CCC(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CC(=O)C(=O)[O-],6.52,KHPXUQMNIQBQEV-UHFFFAOYSA-L,164550.0,This molecule is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate and an oxo dicarboxylic acid dianion. It is functionally related to a succinate(2-). It is a conjugate base of an oxaloacetic acid.,,O=C([O-])CC(=O)C(=O)[O-],
+[C][C][O][C][C][N][Branch2][Ring2][Branch1][C][C][Branch1][C][O][C][N+1][C][C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][N][C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CCOCCN(CC(O)C[N+]1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C,6.52,YMNDDUAIJIFBLO-UHFFFAOYSA-N,,,,CCOCCN(CC(O)C[N+]1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C,
+[C][C][Branch1][C][O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(O)C(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],6.52,NNMTXOATKOKPPE-UHFFFAOYSA-L,,,,CC(O)C(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1,6.52,RSUKUXYTJJCQKG-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1,
+[N][#C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][S][Cl][S][C][=C][Ring2][Ring1][=Branch2][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][C],N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[NH+](Cc1ccc(-c3nn[nH]n3)cc1)C2,6.52,KXJHJZRFLLSTJD-UHFFFAOYSA-O,,,,N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[NH+](Cc1ccc(-c3nn[nH]n3)cc1)C2,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],NS(=O)(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1,6.52,WOYXTNYWFYWXFO-UHFFFAOYSA-N,,,CHEMBL1330078,,242966.0
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O],O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O,6.52,OUQVKRKGTAUJQA-UHFFFAOYSA-M,152751551.0,"cid is 152751551,compound_name is 2-[(1-Chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetate,cid_paras is 152751551,Molecular_Weight is 279.65,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 279.0172594,Monoisotopic_Mass is 279.0172594,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is -1,Complexity is 360.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O,
+[C][NH1+1][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][Branch1][C][C][C],C[NH+]1C(C)(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1(C)C,6.52,BDBJXDJHRQCGDD-UHFFFAOYSA-O,,,,C[NH+]1C(C)(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1(C)C,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2],NC(=[NH2+])NC1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1,6.52,ICNIHLCRBSFIFO-UHFFFAOYSA-O,,,,NC(=[NH2+])NC1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1,
+[C][NH1+1][Branch1][C][C][C][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][NH1][C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][=N][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][O][C][C][Ring2][Ring1][P],C[NH+](C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1,6.52,VSHURSPEQITHNX-UHFFFAOYSA-O,,,,C[NH+](C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],6.52,VDEMJLRHWUATLS-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][N][=O],CCC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)NC(Cc1cccc2ccccc12)C(N)=O,6.52,ACPDNLLISIAERE-UHFFFAOYSA-N,,,,CCC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)NC(Cc1cccc2ccccc12)C(N)=O,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][N][=C][N][Ring1][Branch1][C][C][S][Ring1][Branch1][C][=C][Ring1][P],CC(C)(C)c1ccc(C(=O)Nc2nnc3n2CCS3)cc1,6.52,VNFVQSRTHCEODA-UHFFFAOYSA-N,,,CHEMBL1594868,,310646.0
+[C][O][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=N][Ring2][Ring1][Ring2],COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)[O-])c2cc(-c3cccc(Cl)c3)ccc2n1,6.52,LTZGVONWBPMCBP-UHFFFAOYSA-M,,,,COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)[O-])c2cc(-c3cccc(Cl)c3)ccc2n1,
+[N][#C][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N],N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3ccccn3)C3CCCC3)CC2)cc1,6.52,CXFJNJZPBYIKCK-UHFFFAOYSA-O,,,,N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3ccccn3)C3CCCC3)CC2)cc1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][S][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],O=C([O-])C(S)Cc1c(Cl)ccc(Cl)c1Cl,6.52,NSZUMTWSCSSNKI-UHFFFAOYSA-M,,,,O=C([O-])C(S)Cc1c(Cl)ccc(Cl)c1Cl,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)[O-],6.52,QGELAYZLJXDNEG-UHFFFAOYSA-O,,,,CSCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-],6.52,HUYKYWOMDRAWHN-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch1][Ring1][B][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C)C(BO)NC(=O)C(C)NC(=O)OCc1ccccc1,6.52,XENFYEKUAFADLF-UHFFFAOYSA-N,,,,CCC(C)C(BO)NC(=O)C(C)NC(=O)OCc1ccccc1,
+[C][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,6.53,IISBACLAFKSPIT-UHFFFAOYSA-N,6623.0,"This molecule appears as white to light brown flakes or powder. Has a weak medicine odor. Sinks in water. (USCG, 1999)",CHEMBL418971,,
+[N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][N][Ring1][S][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,6.53,KDKUVYLMPJIGKA-UHFFFAOYSA-N,5330790.0,This molecule is a sulfonamide.,CHEMBL191003,,114140.0
+[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N+1][Ring1][S][C][C][N][Ring1][Branch1],OC1(c2ccc(Cl)cc2)c2ccccc2C2=[N+]1CCN2,6.53,ZPXSCAKFGYXMGA-UHFFFAOYSA-O,,,,OC1(c2ccc(Cl)cc2)c2ccccc2C2=[N+]1CCN2,
+[C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][S][C][Ring2][Ring2][C][=C][Ring2][Ring2][=Branch1],c1ccc2c(Cc3ccc(OCC[NH+]4CCCC4)cc3)c(-c3ccc(OCC[NH+]4CCCC4)cc3)sc2c1,6.54,MBVYSLWWSSHIRS-UHFFFAOYSA-P,,,,c1ccc2c(Cc3ccc(OCC[NH+]4CCCC4)cc3)c(-c3ccc(OCC[NH+]4CCCC4)cc3)sc2c1,
+[C][=C][C][NH1+1][Branch1][C][C][C][C][C][C][C][C][O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][N][Branch1][C][C][C][Ring1][=N][=C][Ring1][P],C=CC[NH+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nn(C)c2c1,6.54,FNZKIJOTNKEJBF-UHFFFAOYSA-O,,,,C=CC[NH+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nn(C)c2c1,
+[C][C][=N][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][S][Ring1][P][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][#C],Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1,6.54,IVTVGDXNLFLDRM-UHFFFAOYSA-L,,,,Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][Br][=C][Ring1][O][O][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(Br)c3O)cc2c1,6.54,VIZNZQTZRMTYPZ-UHFFFAOYSA-N,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(Br)c3O)cc2c1,
+[O][=C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1cc(C2CC2)[nH]n1)c1ccccc1,6.54,LUCORKWTQSQFFU-UHFFFAOYSA-N,,,CHEMBL324942,,
+[O][=N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1],O=NC(=O)CCC1CCCC1,6.54,SQVOXSJTYUJBKE-UHFFFAOYSA-N,23586124.0,"cid is 23586124,compound_name is 3-cyclopentyl-N-oxopropanamide,cid_paras is 23586124,Molecular_Weight is 155.19,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 155.094628657,Monoisotopic_Mass is 155.094628657,Topological_Polar_Surface_Area is 46.5,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 0,Complexity is 150.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=NC(=O)CCC1CCCC1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][#C],O=C([O-])c1ccc(-c2ccccc2C(F)(F)F)o1,6.54,IJPNRBZMRINMMR-UHFFFAOYSA-M,6948145.0,"cid is 6948145,compound_name is 5-[2-(Trifluoromethyl)phenyl]furan-2-carboxylate,cid_paras is 6948145,Molecular_Weight is 255.17,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 1,Exact_Mass is 255.02690354,Monoisotopic_Mass is 255.02690354,Topological_Polar_Surface_Area is 53.3,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is -1,Complexity is 311,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc(-c2ccccc2C(F)(F)F)o1,
+[C][S+1][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[S+](CCC([NH3+])C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,6.54,MEFKEPWMEQBLKI-UHFFFAOYSA-O,1079.0,This molecule is a nucleobase-containing molecular entity.,CHEMBL3560400,,
+[C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][=N][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Ring2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][N][C][Branch1][C][C][=O][N][=N][Ring2][Ring1][=N],COC(=O)c1cn(C2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2NC(C)=O)nn1,6.54,MYJFACADUYAGDP-UHFFFAOYSA-N,,,,COC(=O)c1cn(C2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2NC(C)=O)nn1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH2+1][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCCC2)cc1,6.54,BYTJPDBCLWUEBU-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCCC2)cc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH2+1][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCCC2)cc1,6.54,BYTJPDBCLWUEBU-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCCC2)cc1,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.54,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][Ring1][N][O][C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring1][P][C][C][O][C][C][Ring2][Ring1][#Branch2],O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1,6.54,FOSWRYKPHVPIDJ-UHFFFAOYSA-N,9933197.0,"This molecule is a solid. This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. This substance is known to target a disintegrin and metalloproteinase with thrombospondin motifs 5.",CHEMBL1229868,,
+[C][O][C][C][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][N][=O],COCCNc1cc(-n2c3c(c4ccccc42)C(=O)CCC3)ccc1C(N)=O,6.54,XQKFKSJUBJPOLY-UHFFFAOYSA-N,24812721.0,"cid is 24812721,compound_name is 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide,cid_paras is 24812721,Molecular_Weight is 377.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 377.1739416,Monoisotopic_Mass is 377.1739416,Topological_Polar_Surface_Area is 86.4,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 583.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL410448,,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.54,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][O][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][C][C][C][C][Ring1][Branch1],COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,6.54,HJORMJIFDVBMOB-UHFFFAOYSA-N,5092.0,This molecule is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.,CHEMBL63,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,6.54,XDRYMKDFEDOLFX-UHFFFAOYSA-P,22956467.0,This molecule is a carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of a pentamidine.,,NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],CC(C)(C)c1ccc(C(=O)NNC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-],6.54,YZMKNNITNHTADN-UHFFFAOYSA-N,,,CHEMBL1230881,,228818.0
+[C][O][C][=C][C][Branch2][Ring2][O][N][C][=N][C][=C][Branch1][C][F][C][Branch2][Ring1][O][N][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2][=N][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O][C],COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,6.54,NHHQJBCNYHBUSI-UHFFFAOYSA-N,11213558.0,This molecule is a member of methoxybenzenes and a substituted aniline.,CHEMBL475251,,
+[C][N][C][Branch2][Ring2][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring2][=N][N][=C][Ring2][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1],Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1,6.54,WFOVEDJTASPCIR-UHFFFAOYSA-N,11677079.0,"cid is 11677079,compound_name is 3-({[4-Methyl-5-(Pyridin-4-Yl)-4h-1,2,4-Triazol-3-Yl]methyl}amino)-N-[2-(Trifluoromethyl)benzyl]benzamide,cid_paras is 11677079,Molecular_Weight is 466.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 466.17289380,Monoisotopic_Mass is 466.17289380,Topological_Polar_Surface_Area is 84.7,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 659,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1738877,,322910.0
+[C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][P][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch2],CCOC(=O)N1CCc2c(sc(NC(=O)Cc3cccs3)c2C(=O)OC2CCCC2)C1,6.54,PDDGTVRXHQIURJ-UHFFFAOYSA-N,,,CHEMBL1923060,,339831.0
+[C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],CNc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,6.54,GEJILRRXJVSBCM-UHFFFAOYSA-N,,,,CNc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][=C][C][=Branch1][C][=O][O-1],CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)[O-],6.54,UJSSSFNGQWZNEN-UHFFFAOYSA-M,,,,CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][NH1+1][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][O][C][Ring1][S],CC(C)(C)OC(=O)N1CC([NH+]=c2[nH]c(=O)c3cccnc3[nH]2)C1,6.54,CKUDSTVQYFRZJW-UHFFFAOYSA-O,,,,CC(C)(C)OC(=O)N1CC([NH+]=c2[nH]c(=O)c3cccnc3[nH]2)C1,
+[C][C][Branch1][C][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=N][N][=C][NH1][Ring1][Branch1],CC(C)Nc1cc(=O)n(-c2ccccc2)nc1-c1nnc[nH]1,6.54,VZIFGHQBDGDZHH-UHFFFAOYSA-N,,,CHEMBL3110304,,401373.0
+[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=C][S][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][=N][F][=N][Ring2][Ring1][=Branch1],Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1,6.54,PKQIZTGHFBCYEN-UHFFFAOYSA-N,,,CHEMBL2333410,,379359.0
+[C][N][C][=N][C][=C][Branch2][Ring1][C][C][C][C][O][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Ring1][Branch2][O][C][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1][NH1][Ring2][Ring1][#Branch2],CNc1nc2c(CCC3OC(OC)C(O)C3O)c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1,6.54,VKQAJTKFJIETGO-UHFFFAOYSA-O,,,,CNc1nc2c(CCC3OC(OC)C(O)C3O)c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1,
+[C][S][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],6.54,GLIVXTJVUPZTNV-UHFFFAOYSA-M,,,,CSCCC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],
+[C][O][C][C][O][C][C][C][=C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch2][O][C][Ring1][#C][=O],COCCOCCc1c(C)c2cc(OC)c(O)c(C)c2oc1=O,6.54,CREFVEORJKJSQY-UHFFFAOYSA-N,,,,COCCOCCc1c(C)c2cc(OC)c(O)c(C)c2oc1=O,
+[C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C],Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,6.54,JOOXLOJCABQBSG-UHFFFAOYSA-O,,,,Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CS)C(=O)[O-])C(C)O)C(C)O)C(C)C,6.54,FITQFIIUZMIMIM-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CS)C(=O)[O-])C(C)O)C(C)O)C(C)C,
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1CC(CO)C(O)C(O)C1O,6.54,CUAQESWNTOXZJZ-UHFFFAOYSA-O,,,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1CC(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,6.54,AJWMXYPQOHMYTI-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C],CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,6.54,ALYDGEQICGMVIP-UHFFFAOYSA-N,,,,CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,
+[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,6.55,FBOZXECLQNJBKD-UHFFFAOYSA-L,24906324.0,This molecule is a dicarboxylic acid dianion. It is a conjugate base of a methotrexate(1-).,,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][=C][C][NH1+1][Branch1][C][C][C][C][=C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][N][Ring1][#C][C],C=CC[NH+](C)CC=CCOc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C,6.55,YDWPQZUWZDRRSE-UHFFFAOYSA-O,,,,C=CC[NH+](C)CC=CCOc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCCCC(=O)[O-],6.55,QIQXTHQIDYTFRH-UHFFFAOYSA-M,3033836.0,"This molecule is a fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 18:0 and a 2-saturated fatty acid anion. It is a conjugate base of an octadecanoic acid.",,CCCCCCCCCCCCCCCCCC(=O)[O-],
+[C][C][=N][C][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][S][Ring1][=N],CC1=NC2C(OC(CO)C(O)C2O)S1,6.55,DRHXTSWSUAJOJZ-UHFFFAOYSA-N,,,,CC1=NC2C(OC(CO)C(O)C2O)S1,
+[C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O-1],CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-],6.55,SHGAZHPCJJPHSC-UHFFFAOYSA-M,24771817.0,This molecule is a monocarboxylic acid anion and a retinoid anion. It is a conjugate base of a retinoic acid.,,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-],
+[C][C][C][=C][C][Branch1][#C][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][NH1][C][=N][Ring1][Branch1][=C][Branch1][C][O][C][=C][Ring1][P][O],CCc1cc(-c2[nH]ncc2-c2c[nH]cn2)c(O)cc1O,6.55,ATORUNMAUREKMH-UHFFFAOYSA-N,,,CHEMBL360563,,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,6.55,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1+1][C][C][C][C][Ring2][Ring1][Ring1][Ring1][Branch1],C[N+](C)(C)CCCN1C(=O)C2C(C1=O)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21,6.55,JCLUABDCGDTVPA-UHFFFAOYSA-P,,,,C[N+](C)(C)CCCN1C(=O)C2C(C1=O)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.55,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[NH3+1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][O],[NH3+]CC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,6.55,HWVGILTYGZFGLR-UHFFFAOYSA-O,,,,[NH3+]CC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.55,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[NH3+1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],[NH3+]CC(=O)Nc1ccc(OCc2ccccc2)cc1,6.55,YJPUATSIKWOSST-UHFFFAOYSA-O,,,,[NH3+]CC(=O)Nc1ccc(OCc2ccccc2)cc1,
+[C][=C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],C=CCc1ccc(O)c(OC)c1,6.55,RRAFCDWBNXTKKO-UHFFFAOYSA-N,3314.0,"This molecule appears as clear colorless pale yellow or amber-colored liquid. Odor of cloves. Spicy pungent taste. (NTP, 1992)",CHEMBL42710,,
+[C][NH2+1][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Branch1][C][C][N][Ring1][#C][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][O],C[NH2+]Cc1ccc(-c2ccc3c(c2)C(NC(=O)OC(C)C)CC(C)N3C(C)=O)cc1,6.55,PXCIUCWFKRTXSJ-UHFFFAOYSA-O,,,,C[NH2+]Cc1ccc(-c2ccc3c(c2)C(NC(=O)OC(C)C)CC(C)N3C(C)=O)cc1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][=Branch1][C][=N][N][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O][Ring2][Ring1][Branch2],COc1ccc2c(c1)C1(COC(=N)N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2,6.55,WIRKEQRUHLXVOQ-UHFFFAOYSA-N,,,CHEMBL2177331,,366356.0
+[C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring2][Ring1][C][Ring1][=N],Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12,6.55,PPOQMSJVMJCEAI-UHFFFAOYSA-N,,,CHEMBL2381633,,385417.0
+[C][C][C][=Branch1][C][=O][O][C][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][C][=C][N][Branch1][C][C][C][=O],CCC(=O)OC(CCOCc1ccccc1)C(C)C(O)C(C)CCC(=O)C(C)C(OC(C)=O)C(C)C=CN(C)C=O,6.55,HRVPUMOVLLLESW-UHFFFAOYSA-N,,,,CCC(=O)OC(CCOCc1ccccc1)C(C)C(O)C(C)CCC(=O)C(C)C(OC(C)=O)C(C)C=CN(C)C=O,
+[O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C],O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1,6.55,XMIMIFRXLOGETC-UHFFFAOYSA-N,,,CHEMBL3288147,,421349.0
+[N][#C][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N],N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cc1,6.55,QBITUTDDFZQXDO-UHFFFAOYSA-O,,,,N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cc1,
+[O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C],O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,6.55,ZGSXEXBYLJIOGF-UHFFFAOYSA-N,,,,O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,
+[NH3+1][C][C][C][C][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC(NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],6.56,YGWINSZTEJVJAI-UHFFFAOYSA-N,,,,[NH3+]CCCCC(NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CO)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH2+1][C][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][O],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCCCC2)cc1,6.56,MMLOIDMSBRJZAE-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCCCC2)cc1,
+[N][C][=N][C][=N][N][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][N][C][=Branch1][C][=O][NH1][Ring1][P],Nc1nc2nnc(CCC(=O)[O-])c(O)c2c(=O)[nH]1,6.56,CGUTUVAIFLDCOT-UHFFFAOYSA-M,,,,Nc1nc2nnc(CCC(=O)[O-])c(O)c2c(=O)[nH]1,
+[C][N][C][=N][C][=C][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Ring1][Branch2][C][Branch2][Ring1][Ring1][C][C][C][O][C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch2][O][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3c(CCC3OC(OC)C(OC)C3O)c2[nH]1,6.56,XTZFREKGNSFRGQ-UHFFFAOYSA-O,,,,CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3c(CCC3OC(OC)C(OC)C3O)c2[nH]1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][=N][C][=C][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N],Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C=N)cc1)CC1CCN(C(=O)OC(C)(C)C)CC1,6.56,UDLLHPUWZXGYJV-UHFFFAOYSA-N,,,,Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C=N)cc1)CC1CCN(C(=O)OC(C)(C)C)CC1,
+[O][=C][C][=C][C][S][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][C][=Ring1][=C][N][Ring1][P][C][=Branch1][C][=S][N][Ring2][Ring1][Branch1][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],O=C1c2cc3sc(-c4cccc([N+](=O)[O-])c4)cc3n2C(=S)N1CCC[NH+]1CCOCC1,6.57,UXGUZFZBZPPZGL-UHFFFAOYSA-O,,,,O=C1c2cc3sc(-c4cccc([N+](=O)[O-])c4)cc3n2C(=S)N1CCC[NH+]1CCOCC1,
+[C][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][Ring2][Ring2][S][=O],CC(=O)NC1CSSCC(C(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2cnc[nH]2)NC1=O,6.57,URZURWNHGZZMJI-UHFFFAOYSA-N,,,,CC(=O)NC1CSSCC(C(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2cnc[nH]2)NC1=O,
+[NH3+1][C][Branch1][=N][C][S][C][C][B-1][Branch1][C][O][Branch1][C][O][O][C][=Branch1][C][=O][O-1],[NH3+]C(CSCC[B-](O)(O)O)C(=O)[O-],6.57,XLVRIIJULVQAMP-UHFFFAOYSA-N,,,,[NH3+]C(CSCC[B-](O)(O)O)C(=O)[O-],
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C],CCOC(=O)c1c(C)nn(-c2ccccc2)c1C,6.57,BUIZDUYEIRRDAV-UHFFFAOYSA-N,,,CHEMBL1794670,,328936.0
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)[O-],6.57,NNCYDOOIKFIOTR-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][C][Branch1][=N][N][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][=N][C][N][=C][NH1][N+1][Ring1][P][=Ring1][Branch1][C][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1ccc(Nc2cc(NC3CCC([NH3+])CC3)nc3nc[nH][n+]23)cc1,6.57,IHRUUMKPVGXRBP-UHFFFAOYSA-P,,,,NS(=O)(=O)c1ccc(Nc2cc(NC3CCC([NH3+])CC3)nc3nc[nH][n+]23)cc1,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][Ring2][Ring1][O][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][#Branch1][N][C][Ring2][Branch1][P][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Branch1][S],CC(C)CC1NC(=O)C(NC(=O)C([NH3+])C(C)O)C(C)OC(=O)CC2NC(=O)C3COC(=O)CC(NC(=O)C(Cc4c[nH]c5ccccc45)NC2=O)C(=O)NC(C(=O)[O-])CC(=O)NCCCCC(NC1=O)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N3,6.57,IGCVJULNJMQDMD-UHFFFAOYSA-N,9920078.0,This molecule is a natural product found in Flexibacter with data available.,,CC(C)CC1NC(=O)C(NC(=O)C([NH3+])C(C)O)C(C)OC(=O)CC2NC(=O)C3COC(=O)CC(NC(=O)C(Cc4c[nH]c5ccccc45)NC2=O)C(=O)NC(C(=O)[O-])CC(=O)NCCCCC(NC1=O)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N3,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,6.57,OIRDTQYFTABQOQ-UHFFFAOYSA-N,191.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Strychnos staudtii, Fritillaria thunbergii, and other organisms with data available.",CHEMBL11909,,
+[C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],CC(=O)C(=O)[O-],6.57,LCTONWCANYUPML-UHFFFAOYSA-M,107735.0,"This molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite and a cofactor. It is functionally related to a propionate. It is a conjugate base of a pyruvic acid.",,CC(=O)C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][O][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch2][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O,6.57,GJEWFRMDKPMQEF-UHFFFAOYSA-S,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O,
+[O][=C][N][C][=Branch2][Ring1][=N][=N][N][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring1][=C][S][C][Ring2][Ring1][Branch1][=C][C][=C][C][=C][O][Ring1][Branch1],O=C1NC(=NN=C2C(=O)Nc3ccc(S(=O)(=O)[O-])cc32)SC1=Cc1ccco1,6.57,DBUSJFAIUHYMER-UHFFFAOYSA-M,,,,O=C1NC(=NN=C2C(=O)Nc3ccc(S(=O)(=O)[O-])cc32)SC1=Cc1ccco1,
+[N][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][Branch2],Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1,6.57,XDDOZTWMJWWMBF-UHFFFAOYSA-O,,,,Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][P][C][NH2+1][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1],CC(C)CC(C[NH2+]C(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+],6.57,BUPNOZSDCJWABK-UHFFFAOYSA-P,,,,CC(C)CC(C[NH2+]C(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+],
+[C][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1],CN(c1nccc(-c2cnc3ccccn23)n1)C1CCCCC1,6.57,HYNNWLVWJXWXFO-UHFFFAOYSA-N,24801862.0,"This molecule is an aminopyrimidine that is N-cyclohexyl-N-methylpyrimidin-2-amine in which the pyrimidine ring is substituted at position 4 by an imidazo[1,2-a]pyridin-3-yl group. It is an inhibitor of interleukin-1 receptor-associated kinase 4 (IRAK-4; EC 2.7.11.1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an imidazopyridine and an aminopyrimidine.",CHEMBL482708,,
+[C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Ring1][Branch2][C][O][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC([NH3+])C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(c1ccccc1)c1ccccc1,6.57,WXYVFFGXHFXTLU-UHFFFAOYSA-O,,,,CCC([NH3+])C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(c1ccccc1)c1ccccc1,
+[C][C][C][C][Branch1][C][C][C][N][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S],CC1CC(C)CN(c2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2Oc2ccccc2)C1,6.57,YMZMFFRGSWCLPY-UHFFFAOYSA-M,,,,CC1CC(C)CN(c2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2Oc2ccccc2)C1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N],NC(=[NH2+])c1cc2c(OC(c3ccccc3)c3nc(-c4ccccc4)no3)cccc2s1,6.57,QUNDYCNUUZNGBN-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2c(OC(c3ccccc3)c3nc(-c4ccccc4)no3)cccc2s1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][=C][C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Ring1][#C][O],Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,6.57,ZJUKTBDSGOFHSH-UHFFFAOYSA-N,193.0,This molecule is a nucleobase-containing molecular entity.,,Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O,
+[C][C][C][=C][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][N][=C][Ring2][Ring1][Branch1],CCc1cnc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)nc1,6.57,SAVHXXXMJJLUJH-UHFFFAOYSA-N,,,CHEMBL2010999,,348136.0
+[O][=C][Branch1][C][O-1][C][C][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][C][C][C][Ring2][Ring1][O],O=C([O-])CC1(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CCCC1,6.57,GLJDWAQYHLAMPV-UHFFFAOYSA-N,,,,O=C([O-])CC1(CC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CCCC1,
+[C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=C][C][=C][Branch1][C][Cl][C][=N][C][NH1][C][Branch1][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=N][C][Ring1][P][=Ring1][N][C][Ring2][Ring1][=Branch1],CC(=O)NC1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1,6.57,XDTMWNUVKUHOQV-UHFFFAOYSA-N,,,,CC(=O)NC1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1],COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(=[NH2+])N3)c2)c1,6.57,LQOCXPOKEPYGTJ-UHFFFAOYSA-O,,,,COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(=[NH2+])N3)c2)c1,
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2],CCCCCCCCC(=O)c1cc(O)c(O)c(O)c1,6.57,NVFRHTFJDGAFQS-UHFFFAOYSA-N,,,CHEMBL464853,,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P],CCOC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1,6.57,DNBRLXGCVKXLTH-UHFFFAOYSA-N,,,CHEMBL2431799,,393745.0
+[C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1],CCCN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(C)cc3)ccc21,6.57,IVHKSUMLZQXFPR-UHFFFAOYSA-N,16927350.0,"cid is 16927350,compound_name is Quinabactin,cid_paras is 16927350,Molecular_Weight is 372.5,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 372.15076381,Monoisotopic_Mass is 372.15076381,Topological_Polar_Surface_Area is 74.9,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 578,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL6049553,,
+[C][C][Branch1][C][C][C][N][Branch2][Branch1][P][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CN(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-],6.57,QBCYEBFUOBJJAC-UHFFFAOYSA-N,,,,CC(C)CN(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][B][Branch1][C][O][O],CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,6.57,JILPFLTXCNMXJC-UHFFFAOYSA-O,,,,CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][Branch2][Ring2][=N][C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][P],NC(=[NH2+])c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2C(=O)[O-])c1,6.58,GNANSBQAIRJZPA-UHFFFAOYSA-N,,,,NC(=[NH2+])c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2C(=O)[O-])c1,
+[C][C][C][=Branch2][Ring1][P][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1,6.58,TXUZVZSFRXZGTL-UHFFFAOYSA-O,28125560.0,"cid is 28125560,compound_name is 2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-dimethylazanium,cid_paras is 28125560,Molecular_Weight is 388.5,XLogP3 is 6.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 8,Exact_Mass is 388.2276542,Monoisotopic_Mass is 388.2276542,Topological_Polar_Surface_Area is 33.9,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 1,Complexity is 493.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1,
+[C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N],c1ccc(Cn2ccnc2)cc1,6.58,KKKDZZRICRFGSD-UHFFFAOYSA-N,77918.0,"This molecule, an N-imidazole derivative, has been shown to have strong cardiotonic activity.",CHEMBL14192,,
+[N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=N][Ring2][Ring1][N],Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,6.58,CWHUFRVAEUJCEF-UHFFFAOYSA-N,16654980.0,"This molecule is an aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, an aminopyrimidine, an aminopyridine and an organofluorine compound.",CHEMBL2017974,,
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,6.58,LEOSSOWHBSKZSO-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1OC1OC(CO)C(O)C(O)C1O,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)[O-],6.59,WINFHLHJTRGLCV-UHFFFAOYSA-P,,,,[NH3+]CCCCC([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][C][=N][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring2][C],Nc1nc2ccc(CC(C(=O)[O-])c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,6.59,DAOQLLQRJAXMGY-UHFFFAOYSA-K,,,,Nc1nc2ccc(CC(C(=O)[O-])c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,
+[N][C][=N][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring2][C],Nc1nc2ccc(CC(C(=O)[O-])c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,6.59,DAOQLLQRJAXMGY-UHFFFAOYSA-K,,,,Nc1nc2ccc(CC(C(=O)[O-])c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,
+[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C],CC(=O)NC(Cc1cccc2ccccc12)C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1cccc2ccccc12)C(N)=O)C(C)C,6.59,CFJSRALSOWEJGV-UHFFFAOYSA-M,,,,CC(=O)NC(Cc1cccc2ccccc12)C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1cccc2ccccc12)C(N)=O)C(C)C,
+[NH3+1][C][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],6.59,XUIIKFGFIJCVMT-UHFFFAOYSA-N,853.0,"This molecule is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.",CHEMBL42115,,21991.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(N)=O,6.59,WWTORRPIIMGMSP-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(N)=O,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])C(C)O)C(C)O)C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-],6.59,VGATVEQTBKCOSE-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])C(C)O)C(C)O)C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-],
+[Cl][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][C][NH2+1][C][C][C][Ring1][=Branch2],Clc1ccc2c(c1Cl)C[NH2+]CCC2,6.59,IADAQXMUWITWNG-UHFFFAOYSA-O,,,,Clc1ccc2c(c1Cl)C[NH2+]CCC2,
+[C][C][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring2][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][Ring1][#Branch1][O][N][C][Ring2][=Branch1][C][=O],CC=C1NC(=O)C2NC(=O)C(NC(=O)C(C)C)CCCNC(=O)Nc3cc(O)c(O)cc3CC(C(=O)NC(C(C)C)C(=O)OC2C)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2O)NC1=O,6.59,MHMMGTGXNPFNAJ-UHFFFAOYSA-N,,,,CC=C1NC(=O)C2NC(=O)C(NC(=O)C(C)C)CCCNC(=O)Nc3cc(O)c(O)cc3CC(C(=O)NC(C(C)C)C(=O)OC2C)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2O)NC1=O,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][#Branch1],CC(=O)c1ccc(NC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1,6.59,BTTFXKUTBNGQTP-UHFFFAOYSA-N,,,CHEMBL200469,,
+[C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][S][C][=C][Ring2][Ring1][#Branch1],c1ccc(Nc2nc(Nc3ccccc3)n3nccc3n2)cc1,6.59,LLYYAUZAGCZEKV-UHFFFAOYSA-N,24779674.0,"cid is 24779674,compound_name is N,N'-Diphenylpyrazolo[1,5-A][1,3,5]triazine-2,4-diamine,cid_paras is 24779674,Molecular_Weight is 302.33,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 302.12799447,Monoisotopic_Mass is 302.12799447,Topological_Polar_Surface_Area is 67.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 366.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL231095,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring2][#Branch2],NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1,6.59,SSQKDDJMCKLBOH-UHFFFAOYSA-O,,,,NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1,
+[C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)O,6.59,GKOXBICTOUKEAB-UHFFFAOYSA-N,,,,CC(NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)[O-])C(C)O,
+[C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CCCC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,6.59,ITVRELFVFCOUMV-UHFFFAOYSA-N,11509180.0,"cid is 11509180,compound_name is [[(3r,4r,5s,6r)-3-(Butanoylamino)-4,5-Dihydroxy-6-(Hydroxymethyl)oxan-2-Ylidene]amino] N-Phenylcarbamate,cid_paras is 11509180,Molecular_Weight is 381.4,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 381.15360008,Monoisotopic_Mass is 381.15360008,Topological_Polar_Surface_Area is 150,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 537,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][O-1],Cn1nc(-c2ccccc2)cc1C(=O)NC(Cc1nc2ccccc2[nH]1)C(=O)[O-],6.59,ZNVHZOFBOKBNIL-UHFFFAOYSA-M,,,,Cn1nc(-c2ccccc2)cc1C(=O)NC(Cc1nc2ccccc2[nH]1)C(=O)[O-],
+[C][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C][=C][Ring2][Ring1][Branch1],COC(=O)N(CC(=O)[O-])Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1,6.59,UJIBXDMNCMEJAY-UHFFFAOYSA-M,,,,COC(=O)N(CC(=O)[O-])Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1,
+[C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1][Branch1][=C][C][Branch1][=Branch1][N][=C][C][C][=O][C][=Branch1][C][=O][O-1][SH1+1][=Branch1][C][=O][O-1],CC(COC(=O)CCCC(=O)[O-])(C(N=CCC=O)C(=O)[O-])[SH+](=O)[O-],6.59,MMGUJQBCXIIVAU-UHFFFAOYSA-L,,,,CC(COC(=O)CCCC(=O)[O-])(C(N=CCC=O)C(=O)[O-])[SH+](=O)[O-],
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],CC(C)NC(=O)COCCOCCNC(=O)C(C)NC(=O)C(O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1,6.59,OQSJTGJYAOGOJU-UHFFFAOYSA-O,,,,CC(C)NC(=O)COCCOCCNC(=O)C(C)NC(=O)C(O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1,
+[C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],6.59,AHXHZGOGIHQZEW-UHFFFAOYSA-O,,,,CC(NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],Cn1cc(C(=O)Nc2ccccc2)c2ccccc21,6.59,OEZFAXRACDZTJB-UHFFFAOYSA-N,9038340.0,"CID is 9038340,compound_name is 1-Methyl-N-Phenyl-Indole-3-Carboxamide,cid_paras is 9038340,Molecular_Weight is 250.29,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 250.110613074,Monoisotopic_Mass is 250.110613074,Topological_Polar_Surface_Area is 34,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 325.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3989267,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1],O=C([O-])c1ccc(Nc2ccnc(Nc3ccc(C(=O)[O-])cc3)n2)cc1,6.59,PZRUXYWYONKHDD-UHFFFAOYSA-L,,,,O=C([O-])c1ccc(Nc2ccnc(Nc3ccc(C(=O)[O-])cc3)n2)cc1,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O-1],O=C([O-])C(O)C(O)C(=O)[O-],6.59,FEWJPZIEWOKRBE-UHFFFAOYSA-L,3806114.0,"This molecule is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.",,O=C([O-])C(O)C(O)C(=O)[O-],
+[O][=C][Branch2][Branch1][Ring1][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=Ring1][=N][C][#C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N][N][C][C][C][Ring1][Ring1],O=C(COc1ccc(-c2oc3cc(O)c(C(=O)[O-])cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1,6.59,IIURSEJMCKFEQG-UHFFFAOYSA-M,,,,O=C(COc1ccc(-c2oc3cc(O)c(C(=O)[O-])cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1,
+[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1[nH]c2ccccc2c1CC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccccc1,6.59,ACDFWSNAQWFRRF-UHFFFAOYSA-N,,,CHEMBL5091904,,
+[C][NH2+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],C[NH2+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(O)C(F)(F)C(F)(F)F,6.6,LNWFNZNGAUNJPY-UHFFFAOYSA-O,,,,C[NH2+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(O)C(F)(F)C(F)(F)F,
+[C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1],CCCCCNC(=O)C(Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)[O-],6.6,PUAJYWYRZTYQKS-UHFFFAOYSA-K,,,,CCCCCNC(=O)C(Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CC(=O)[O-],6.6,MAHLWAZXQWTAIN-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(C)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CC(=O)[O-],
+[C][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][C][O][C][C][Branch1][S][C][C][O][C][Ring1][Ring1][C][Branch1][C][C][C][Branch1][C][C][O][C][Branch1][C][O][C][Ring1][S][O],CC(=CC(=O)OCCCCCCCCC(=O)[O-])CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,6.6,MINDHVHHQZYEEK-UHFFFAOYSA-M,,,,CC(=CC(=O)OCCCCCCCCC(=O)[O-])CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,
+[C][N][S][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring1][=C],Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21,6.6,DFPYCCVFXMWMJM-UHFFFAOYSA-N,,,CHEMBL334167,,
+[C][C][=C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][NH3+1][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][Ring1][#C],CC=C1C2C=C(C)CC1([NH3+])c1ccc(=O)[nH]c1C2,6.6,ZRJBHWIHUMBLCN-UHFFFAOYSA-O,1750984.0,This molecule is a primary ammonium ion that is the conjugate acid of huperzine A resulting from the protonation of the primary amino group; major species at pH 7.3. It is a conjugate acid of a huperzine A.,,CC=C1C2C=C(C)CC1([NH3+])c1ccc(=O)[nH]c1C2,
+[C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][O][C][=N][C][=C][S][Ring1][Branch1],CC(C)C(NC(=O)C(O)c1cccc(Cl)c1)C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nccs1,6.6,YUZLVPXHXIBOGC-UHFFFAOYSA-O,,,,CC(C)C(NC(=O)C(O)c1cccc(Cl)c1)C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nccs1,
+[O][=C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][S][Ring2][Ring1][C],O=C1NC(=O)C(=Cc2ccc3c(c2)OC(F)(F)O3)S1,6.6,SRLVNYDXMUGOFI-UHFFFAOYSA-N,5287855.0,This molecule is a member of benzodioxoles.,CHEMBL3184236,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=N][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][N][=N][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2],O=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(Cn4cncn4)c3)n2)c1,6.6,UCYYHPZCJUURBY-UHFFFAOYSA-N,,,,O=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(Cn4cncn4)c3)n2)c1,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=N][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][N][=N][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2],O=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(Cn4cncn4)c3)n2)c1,6.6,UCYYHPZCJUURBY-UHFFFAOYSA-N,,,,O=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(Cn4cncn4)c3)n2)c1,
+[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,6.6,WBOZIXHPUPAOIA-UHFFFAOYSA-N,10865704.0,This molecule is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It is functionally related to a (15Z)-tetracosenoic acid.,,CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,
+[C][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CSC1C(O)C(O)C(O)C1[NH2+]Cc1ccccc1,6.6,CHTYSDQNKZIWBZ-UHFFFAOYSA-O,,,,CSC1C(O)C(O)C(O)C1[NH2+]Cc1ccccc1,
+[N][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],Nc1n[nH]c(N)c1N=Nc1cccc(C(F)(F)F)c1,6.6,FYQUIQIJAHNRDC-UHFFFAOYSA-N,,,CHEMBL1516511,,
+[N][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],Nc1n[nH]c(N)c1N=Nc1ccccc1C(F)(F)F,6.6,FBYZILOSSYFJET-UHFFFAOYSA-N,,,,Nc1n[nH]c(N)c1N=Nc1ccccc1C(F)(F)F,
+[C][C][O][C][Branch2][Ring2][#Branch1][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][N][Ring1][Branch1][C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][=Ring1][N][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)[O-],6.6,PAWOPJKHTZCKMT-UHFFFAOYSA-M,,,,CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)[O-],
+[C][C][C][C][=N][C][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][S][Ring1][=N],CCCC1=NC2C(OC(CO)C(O)C2O)S1,6.6,QWOPEBCGKASVQP-UHFFFAOYSA-N,11507040.0,"cid is 11507040,compound_name is (3ar,5r,6s,7r,7ar)-5-(Hydroxymethyl)-2-Propyl-5,6,7,7a-Tetrahydro-3ah-Pyrano[3,2-D][1,3]thiazole-6,7-Diol,cid_paras is 11507040,Molecular_Weight is 247.31,XLogP3 is -0.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 247.08782920,Monoisotopic_Mass is 247.08782920,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 286,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCC1=NC2C(OC(CO)C(O)C2O)S1,
+[C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],COC1OC(C)C(O)C(O)C1O,6.6,OHWCAVRRXKJCRB-UHFFFAOYSA-N,242517.0,This molecule is a natural product found in Rhododendron japonicum with data available.,,COC1OC(C)C(O)C(O)C1O,
+[C][C][=Branch1][C][=S][N][C][C][Branch2][Ring1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][S][C][Branch1][C][C][=N][C][Ring1][=Branch1][C][Ring1][N][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch1][O],CC(=S)NC1C(OC2C(CO)OC3SC(C)=NC3C2O)OC(CO)C(O)C1O,6.6,XBAYVPLLFUSEDO-UHFFFAOYSA-N,,,,CC(=S)NC1C(OC2C(CO)OC3SC(C)=NC3C2O)OC(CO)C(O)C1O,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][=C][Ring1][P][O],CC(C)(C)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O,6.6,AGHRSYDXIACWAH-UHFFFAOYSA-N,11955465.0,"cid is 11955465,compound_name is 2-Tert-butyl-4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)phenol,cid_paras is 11955465,Molecular_Weight is 295.4,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 295.157228913,Monoisotopic_Mass is 295.157228913,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 400,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1236159,,228993.0
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][S][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][C][=C][C][=C][S][Ring1][Branch1],O=C([O-])C1(O)CC(O)C(O)C(OCc2cc3ccccc3s2)=C1Cc1cccs1,6.6,ILDPLWRWUROBLZ-UHFFFAOYSA-M,,,,O=C([O-])C1(O)CC(O)C(O)C(OCc2cc3ccccc3s2)=C1Cc1cccs1,
+[C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O-1],CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-],6.6,SHGAZHPCJJPHSC-UHFFFAOYSA-M,24771817.0,This molecule is a monocarboxylic acid anion and a retinoid anion. It is a conjugate base of a retinoic acid.,,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-],
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.6,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][NH1+1][Ring1][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],CC(C)(C)c1ccc(CCC2CCC(O)C3C(O)C(O)C[NH+]23)cc1,6.6,QXPSLCODOUKVQZ-UHFFFAOYSA-O,,,,CC(C)(C)c1ccc(CCC2CCC(O)C3C(O)C(O)C[NH+]23)cc1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][NH1+1][Ring1][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],CC(C)(C)c1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1,6.6,PKZGDTMZYSPKOW-UHFFFAOYSA-O,,,,CC(C)(C)c1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1,
+[C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][C][Ring1][Branch2][C][C][NH3+1][C][C][C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC([NH3+])C(=O)NC1C(=O)N2C(CCC1CC[NH3+])CCC2C(=O)NC(c1ccccc1)c1ccccc1,6.6,KQHWCFZCUNTTCW-UHFFFAOYSA-P,,,,CCC([NH3+])C(=O)NC1C(=O)N2C(CCC1CC[NH3+])CCC2C(=O)NC(c1ccccc1)c1ccccc1,
+[O][=C][Branch1][C][O-1][C][C][C][C][NH2+1][Ring1][Branch1],O=C([O-])C1CCC[NH2+]1,6.6,ONIBWKKTOPOVIA-UHFFFAOYSA-N,25246272.0,"This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,O=C([O-])C1CCC[NH2+]1,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][O][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,6.6,STHPQGXNJNWHMZ-UHFFFAOYSA-M,,,,CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][C][O][C][C][O][C][Branch1][O][C][O][S][Branch1][C][N][=Branch1][C][=O][=O][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=N][C][Ring1][P][O][Ring2][Ring1][Branch1],CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,6.6,KJADKKWYZYXHBB-UHFFFAOYSA-N,,,,CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C],Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1,6.6,UTEGJWUIPAWNBB-UHFFFAOYSA-N,1489193.0,"CID is 1489193,compound_name is N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide,cid_paras is 1489193,Molecular_Weight is 308.3,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 308.11609238,Monoisotopic_Mass is 308.11609238,Topological_Polar_Surface_Area is 75.1,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 440.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1171204,,223914.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][=N][Ring1][#Branch1][N][Branch1][Ring1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],CC(C)(C)NC(=O)C(c1c(C(=O)[O-])[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1,6.6,AGRQHAQMUFKJFC-UHFFFAOYSA-M,,,,CC(C)(C)NC(=O)C(c1c(C(=O)[O-])[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][=Branch1][C][=O][O][C][C],CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,6.6,WCYMJQXRLIDSAQ-UHFFFAOYSA-N,60146245.0,This molecule is an aromatic ketone.,CHEMBL5083439,,
+[N][#C][C][=C][NH1][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][Branch1][#Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][Ring1][S],N#Cc1c[nH]c2c(C(N)=O)ccc(OC3CC[NH2+]CC3)c12,6.6,LJQBAOLMNHGSQC-UHFFFAOYSA-O,,,,N#Cc1c[nH]c2c(C(N)=O)ccc(OC3CC[NH2+]CC3)c12,
+[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH3+1][S][Ring1][N][C][=C][N][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][Branch1],Cc1cc2c(-c3ccc(S(=O)(=O)NCC[NH3+])s3)ccnc2[nH]1,6.6,AETIDEIXYCAWOW-UHFFFAOYSA-O,,,,Cc1cc2c(-c3ccc(S(=O)(=O)NCC[NH3+])s3)ccnc2[nH]1,
+[O][=C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][C],O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,6.6,UEJJHQNACJXSKW-UHFFFAOYSA-N,5426.0,"This molecule appears as needles or white powder. (NTP, 1992)",CHEMBL468,,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2],NC(=[NH2+])NC1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1,6.6,ICNIHLCRBSFIFO-UHFFFAOYSA-O,,,,NC(=[NH2+])NC1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1,
+[C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C][=N][NH1][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C][=C][Ring2][Ring1][N],Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccccc4)cc23)c1,6.6,JTCGRDMMRLTULM-UHFFFAOYSA-N,,,CHEMBL2042870,,353897.0
+[C][=C][C][=C][Branch2][Ring1][=Branch1][N][=C][C][N][=C][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][Ring1][#C][NH1][Ring2][Ring1][C],c1cc2c(ncc3ncn(C4CC[NH2+]CC4)c32)[nH]1,6.6,VTICMARMQUNXBS-UHFFFAOYSA-O,,,,c1cc2c(ncc3ncn(C4CC[NH2+]CC4)c32)[nH]1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][P][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O)C(C)O,6.6,JYMHQFJGVIDZGV-UHFFFAOYSA-Q,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O)C(C)O,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][N][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][NH1][C][Ring1][S][=C][Ring2][Ring1][=Branch1],COc1cc(OC)c2c(=O)nc(-c3cc(C)c(O)c(C)c3)[nH]c2c1,6.6,JKOMAPNLTUJAPI-UHFFFAOYSA-N,,,CHEMBL4073612,,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][C][C][=C][Ring1][N][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1,6.6,NETXMUIMUZJUTB-UHFFFAOYSA-N,135564749.0,"This molecule has been investigated for the treatment of Diabetes, Atherosclerosis, and Coronary Artery Disease.",CHEMBL2393130,,
+[O][=C][Branch2][Ring1][#C][N][C][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][N][C][Branch1][#Branch1][C][C][C][O][Ring1][Ring1][C][=Branch1][C][=O][O-1],O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC(CC1CO1)C(=O)[O-],6.6,JIMADGCYCYENTN-UHFFFAOYSA-L,,,,O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC(CC1CO1)C(=O)[O-],
+[C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2],CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)C(c2ccc(F)cc2)NC(=O)N1,6.6,HEAIGWIZTYAQTC-UHFFFAOYSA-N,,,CHEMBL384073,,136072.0
+[C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][N][=C][Ring1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1],COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1,6.61,YFGZGDDAWQULRR-UHFFFAOYSA-N,,,CHEMBL1099124,,219545.0
+[C][#C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2],C#Cc1cccc(S(N)(=O)=O)c1,6.61,WGEWFHNQCHZZMF-UHFFFAOYSA-N,,,CHEMBL1232090,,228857.0
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][N+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][=C][Branch1][#Branch2][N][C][C][C][N+1][Branch1][C][C][C][N][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][O][C][C][C][C][C][NH3+1],COc1cc2c(NC3CC[N+](Cc4ccccc4)CC3)nc(NCCC[N+](C)C)nc2cc1OCCCCC[NH3+],6.61,FCQPCRNFJVBZSV-UHFFFAOYSA-O,,,,COc1cc2c(NC3CC[N+](Cc4ccccc4)CC3)nc(NCCC[N+](C)C)nc2cc1OCCCCC[NH3+],
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCc1ccccn1,6.61,DWBBOQWADWMQGE-UHFFFAOYSA-N,,,CHEMBL1819128,,332908.0
+[C][C][=Branch1][C][=O][N][C][Branch2][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)N1CCC(OC(C)C)C1C(=O)NC(C=O)CC(=O)[O-])C(C)C)C(C)C,6.61,USYLWOAWDWNQKV-UHFFFAOYSA-L,,,,CC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)N1CCC(OC(C)C)C1C(=O)NC(C=O)CC(=O)[O-])C(C)C)C(C)C,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.62,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)CC,6.62,OXIIMMJTSRKSDK-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)CC,
+[C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][Branch1][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],CCC(=O)NCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)NC(C)=CC(=O)c1ccc(C(F)(F)F)cc1,6.62,TYEFSRMOUXWTDN-UHFFFAOYSA-N,,,,CCC(=O)NCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)NC(C)=CC(=O)c1ccc(C(F)(F)F)cc1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Ring2][Ring1][#C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,6.62,SRHNADOZAAWYLV-UHFFFAOYSA-N,,,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][N],CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21,6.62,APIXJSLKIYYUKG-UHFFFAOYSA-N,3758.0,This molecule is a 3-isobutyl-1-methylxanthine. It is functionally related to a 9H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-7H-xanthine.,CHEMBL275084,,
+[C][C][C][C][=C][Branch1][#Branch2][S][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][C][=O],CCCc1c(SC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O,6.62,CLKFNGKDJYMUPK-UHFFFAOYSA-N,,,CHEMBL191146,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N],O=C([O-])c1ccc(-c2ccccc2Cl)o1,6.62,PJGGWIHXGHQXMM-UHFFFAOYSA-M,6943435.0,"cid is 6943435,compound_name is 5-(2-Chlorophenyl)furan-2-carboxylate,cid_paras is 6943435,Molecular_Weight is 221.61,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 221.0005467,Monoisotopic_Mass is 221.0005467,Topological_Polar_Surface_Area is 53.3,""Unit"":""Ų"",Heavy_Atom_Count is 15,Formal_Charge is -1,Complexity is 239,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])c1ccc(-c2ccccc2Cl)o1,
+[O][=C][C][C][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][S][C][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring2][C],O=C1CC(c2ccc(CC(Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1,6.62,CQVSNNWJZWEETM-UHFFFAOYSA-N,9549199.0,"cid is 9549199,compound_name is (5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide,cid_paras is 9549199,Molecular_Weight is 503.6,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 503.10858190,Monoisotopic_Mass is 503.10858190,Topological_Polar_Surface_Area is 154,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 875,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3901092,,533822.0
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][N][=N][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nnnn21,6.62,UCJXQRFJERKPOZ-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nnnn21,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2],O=C([O-])CCCCC1SCC2NC(=O)NC21,6.62,YBJHBAHKTGYVGT-UHFFFAOYSA-M,,,,O=C([O-])CCCCC1SCC2NC(=O)NC21,
+[C][O][C][C][C][Branch1][C][C][C][Branch1][Ring1][O][C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][C][C][=C][C][Branch1][C][C][C][Ring2][Ring2][C][O][C][C][Ring2][Ring1][=C][=O],COC1CC(C)C(OC)C2=CC(=O)C=C(NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC)C2=O,6.62,PLTGBUPHJAKFMA-UHFFFAOYSA-N,,,,COC1CC(C)C(OC)C2=CC(=O)C=C(NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC)C2=O,
+[C][O][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC,6.62,HMKLUOPMOJOUDZ-UHFFFAOYSA-N,,,CHEMBL256725,,
+[C][C][=Branch1][Branch2][=N][N][C][Branch1][C][N][=NH2+1][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][Branch1][C][C][N][=N][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],CC(=NNC(N)=[NH2+])c1ccc(NC(=O)Nc2ccc(C(C)N=NC(N)=[NH2+])cc2)cc1,6.62,OFNGKKICHRZNJL-UHFFFAOYSA-P,,,,CC(=NNC(N)=[NH2+])c1ccc(NC(=O)Nc2ccc(C(C)N=NC(N)=[NH2+])cc2)cc1,
+[C][C][=N][N][=C][Branch2][Ring2][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][P][=C][Ring2][Ring1][Branch2][O][Ring2][Ring1][=N],Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1,6.62,PMMLSQFPBFKLHH-UHFFFAOYSA-N,10200651.0,"This molecule is a member of the class of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-carboxylic acid with the amino group of 3-cyanoaniline. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of biphenyls, a member of 1,3,4-oxadiazoles and a nitrile.",CHEMBL270164,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCC2)cc1,6.62,RYKFVFFOIYLADT-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCC2)cc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][C][NH2+1][C][C][NH2+1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][O][=C][Ring2][Ring1][#Branch1],NC(=[NH2+])c1ccc(O)c(C[NH2+]CC[NH2+]Cc2cc(C(N)=[NH2+])ccc2O)c1,6.62,ICSQALACLDVFTH-UHFFFAOYSA-R,,,,NC(=[NH2+])c1ccc(O)c(C[NH2+]CC[NH2+]Cc2cc(C(N)=[NH2+])ccc2O)c1,
+[N][C][=N][NH1][C][Branch1][#C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C],Nc1n[nH]c(SCc2ccc(Cl)cc2Cl)n1,6.62,ZOVIHJUPKVOGKF-UHFFFAOYSA-N,,,CHEMBL569750,,204424.0
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][NH3+1][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C([NH3+])O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,6.62,GWUQYUHDFJXAHJ-UHFFFAOYSA-Q,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C([NH3+])O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCC2)cc1,6.62,RYKFVFFOIYLADT-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCCC2)cc1,
+[C][C][Branch1][C][C][C][N][C][Branch1][Ring1][C][NH3+1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][O][C][Ring2][Ring1][#Branch1][=O],CC(C)Cn1c(C[NH3+])c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O,6.62,GODOFGUHKFCHSR-UHFFFAOYSA-O,,,,CC(C)Cn1c(C[NH3+])c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O,
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,6.62,PBLNJFVQMUMOJY-UHFFFAOYSA-N,,,,CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[O][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][O][C][N+1][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C][O][C][Ring2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C1c2ccc(O)c(C[N+]3CCCCCC3)c2OC1Cc1c[nH]c2ccccc12,6.62,PNPQLLXNLSCRBC-UHFFFAOYSA-N,,,,O=C1c2ccc(O)c(C[N+]3CCCCCC3)c2OC1Cc1c[nH]c2ccccc12,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,6.62,BNDYIYYKEIXHNK-UHFFFAOYSA-N,5687.0,"CID is 5687,compound_name is 4-[3-Hydroxyanilino]-6,7-dimethoxyquinazoline,cid_paras is 5687,Molecular_Weight is 297.31,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 297.11134135,Monoisotopic_Mass is 297.11134135,Topological_Polar_Surface_Area is 76.5,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 358.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL127907,,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CCC(C)CNC(=O)C(CC(C)C)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12,6.62,SIGGSNKWBGJQQB-UHFFFAOYSA-N,,,CHEMBL328965,,54014.0
+[O][=C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=N][Ring1][P],O=C1CC(NC(=O)c2c(Cl)cccc2Cl)=CC=N1,6.62,JNZLDVKPYBBTAB-UHFFFAOYSA-N,,,,O=C1CC(NC(=O)c2c(Cl)cccc2Cl)=CC=N1,
+[O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][N][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][O],O=S(=O)(c1ccc(O)cc1O)n1cc2cc(O)cc(O)c2c1,6.62,QNPRVKKQLJDLBH-UHFFFAOYSA-N,,,,O=S(=O)(c1ccc(O)cc1O)n1cc2cc(O)cc(O)c2c1,
+[C][O][C][=C][C][Branch2][Ring2][=Branch2][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][Branch1][C][O][NH2+1][C][C][NH1+1][Branch1][C][C][C][=C][Ring1][=C][N+1][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=N][O],COc1cc(-c2ccc3[nH]cc(-c4cccc(C(O)[NH2+]CC[NH+](C)C)c4)[n+]3n2)ccc1O,6.62,GOXRTKNAUIZKMV-UHFFFAOYSA-Q,,,,COc1cc(-c2ccc3[nH]cc(-c4cccc(C(O)[NH2+]CC[NH+](C)C)c4)[n+]3n2)ccc1O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][O],CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)B(O)O,6.62,IWXICIJISWIKBV-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)B(O)O,
+[C][O][C][C][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][=C][C][=N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N],COC1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1,6.63,ACGBFWCBVIXTPZ-UHFFFAOYSA-N,10364826.0,"This molecule is a member of the class of bipyridines that is 4,4'-bipyridine substituted at positions 2 and 2' by 4-fluoroaminophenyl and 4-methoxycyclohexanecarboxamido groups respectively. It is a member of bipyridines, a monocarboxylic acid amide, an ether, an organofluorine compound, an aromatic amine and a secondary amino compound.",,COC1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1,
+[C][NH1+1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][C],C[NH+](C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,6.63,QKNUBNZRMFTLIJ-UHFFFAOYSA-O,,,,C[NH+](C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,
+[C][C][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][C][Ring1][=N][C][C][C][Branch1][C][C][C][Branch1][#Branch2][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][Ring1][#C][Ring1][O],CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(OS(N)(=O)=O)CCC12,6.63,LDOGEZTUWBORPG-UHFFFAOYSA-N,11583423.0,"cid is 11583423,compound_name is (9beta,13alpha,14beta,17alpha)-2-Ethylestra-1(10),2,4-Triene-3,17-Diyl Disulfamate,cid_paras is 11583423,Molecular_Weight is 458.6,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 458.15452903,Monoisotopic_Mass is 458.15452903,Topological_Polar_Surface_Area is 156,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 852,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(OS(N)(=O)=O)CCC12,
+[C][O][C][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring2][Ring1][C][C][C][=C][Branch1][C][C][C],COc1cc(CCc2ccccc2)c(C(=O)[O-])c(O)c1CC=C(C)C,6.63,CTNFTPUIYFUXBE-UHFFFAOYSA-M,,,,COc1cc(CCc2ccccc2)c(C(=O)[O-])c(O)c1CC=C(C)C,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C],CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCC,6.63,MPKIDHIOYNMFES-UHFFFAOYSA-N,2826714.0,"This molecule is a glycophytoceramide comprising (2S,3S,4R)-2-aminononane-1,3,4-triol having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. It has a role as an epitope. It is functionally related to an alpha-D-galactose.",,CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCC,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#C][O][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][=Branch2],COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC([NH3+])C(O)C(C)O1,6.63,STQGQHZAVUOBTE-UHFFFAOYSA-O,,,,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC([NH3+])C(O)C(C)O1,
+[C][#C][C][=C][C][=C][Branch2][Ring2][C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][O][C][C][O][C][=C][Branch1][#Branch1][C][NH2+1][O][C][C][O][C][Branch1][C][F][=C][Ring2][Ring1][Ring2][F][C][Branch1][C][F][=C][Ring2][Ring1][=N],C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(C[NH2+]OCCO)c(F)c2F)c(F)c1,6.63,RTIOIHUIBZFJTH-UHFFFAOYSA-O,,,,C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(C[NH2+]OCCO)c(F)c2F)c(F)c1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][N],NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)cc1,6.63,CZNAHALNBRNZRG-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)cc1,
+[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C],CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,6.63,NCDNCNXCDXHOMX-UHFFFAOYSA-N,5076.0,This molecule is a N-acyl-amino acid.,CHEMBL3182552,,
+[O][=C][NH1][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][P][Ring1][=N],O=c1[nH]ccc2c(NC3CCCCC3)ncnc12,6.63,FCTPOQHJQPWBOI-UHFFFAOYSA-N,,,CHEMBL2434989,,394380.0
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],O=c1cc(-c2ccc(Cl)cc2)oc2ccccc12,6.63,BUEVXCMRYKDSMY-UHFFFAOYSA-N,,,CHEMBL16783,,6097.0
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1],O=C([O-])Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1,6.63,CJQFUKZLNADPJB-UHFFFAOYSA-M,,,,O=C([O-])Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1,
+[C][C][Branch2][Ring2][=N][NH2+1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC([NH2+]C(CCc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)Nc1ccccc1)C(=O)[O-],6.64,HDGWGGCPTVXRNA-UHFFFAOYSA-O,,,,CC([NH2+]C(CCc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)Nc1ccccc1)C(=O)[O-],
+[O][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],O=C1NS(=O)(=O)Nc2c1ncn2C1OC(CO)C(O)C1O,6.64,IHLOTZVBEUFDMD-UHFFFAOYSA-N,11963491.0,"cid is 11963491,compound_name is 7-(3,4-Dihydroxy-5r-Hydroxymethyltetrahydrofuran-2-Yl)-2,2-Dioxo-1,2r,3r,7-Tetrahydro-2l6-Imidazo[4,5-C][1,2,6]thiadiazin-4s-One,cid_paras is 11963491,Molecular_Weight is 320.28,XLogP3 is -2.7,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 2,Exact_Mass is 320.04266991,Monoisotopic_Mass is 320.04266991,Topological_Polar_Surface_Area is 171,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 537,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C1NS(=O)(=O)Nc2c1ncn2C1OC(CO)C(O)C1O,
+[C][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch2],Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(F)cc3)sc2C(=O)[O-])cc1,6.64,DJPFUQBNQLKCAB-UHFFFAOYSA-M,,,,Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(F)cc3)sc2C(=O)[O-])cc1,
+[C][C][O][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][C][=C][Ring2][Ring1][Ring2][C][#N],CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)ccc1C#N,6.64,VEGKZYFYGCWXMN-UHFFFAOYSA-N,9543521.0,"cid is 9543521,compound_name is 5-Cyano-N-(2,5-dimethoxybenzyl)-6-ethoxypyridine-2-carboxamide,cid_paras is 9543521,Molecular_Weight is 341.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 341.13755610,Monoisotopic_Mass is 341.13755610,Topological_Polar_Surface_Area is 93.5,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 478,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL209740,,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][NH2+1][C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12,6.64,AUHWQSZMVMMRLM-UHFFFAOYSA-O,,,,O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12,
+[C][C][Branch1][C][C][C][Branch2][O][Ring2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][=Branch2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CO)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(C)O)C(=O)[O-],6.64,GPSFKTKXAQYKAU-UHFFFAOYSA-Q,,,,CC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CO)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(C)O)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O],CC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(N)=O,6.64,LMGWDYUABULKQA-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(N)=O,
+[C][C][Branch2][Ring2][=N][NH2+1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC([NH2+]C(CCc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)Nc1ccccc1)C(=O)[O-],6.64,HDGWGGCPTVXRNA-UHFFFAOYSA-O,,,,CC([NH2+]C(CCc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)Nc1ccccc1)C(=O)[O-],
+[O][=C][N][C][C][C][Branch2][Ring1][S][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring1][P][C][C][Ring2][Ring1][Branch2],O=CN1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,6.64,UMHPVLVNHQZALG-UHFFFAOYSA-N,,,,O=CN1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,
+[C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Br][S][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],CCc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1,6.64,CDARLLLKPJHKBU-UHFFFAOYSA-N,24752215.0,"cid is 24752215,compound_name is n-[(5-Bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide,cid_paras is 24752215,Molecular_Weight is 390.3,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 388.95035,Monoisotopic_Mass is 388.95035,Topological_Polar_Surface_Area is 125,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 469.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL589137,,206928.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=C][Branch1][C][N][N][=C][Ring1][#C][S][Ring2][Ring1][C],CCNC(=O)c1cc2c(-c3ccc(Cl)cc3Cl)nc(N)nc2s1,6.64,YPEOXUOUTBMBCX-UHFFFAOYSA-N,,,CHEMBL563168,,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][P][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][Ring1][P][O],COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O,6.64,BLXSEOJIXHWXQJ-UHFFFAOYSA-N,11779786.0,"cid is 11779786,compound_name is Methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate,cid_paras is 11779786,Molecular_Weight is 304.29,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 304.09468823,Monoisotopic_Mass is 304.09468823,Topological_Polar_Surface_Area is 96.2,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 387,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1234300,,
+[C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][O][C][Ring1][#Branch2][=N][C][Branch1][C][N][=N][Ring2][Ring1][Ring2],Cc1cc(-c2ccc3c4c(cccc24)COC3)nc(N)n1,6.64,RUGFWNOTXBMCJB-UHFFFAOYSA-N,21846414.0,"cid is 21846414,compound_name is 4-(1h,3h-Benzo[de]isochromen-6-Yl)-6-Methylpyrimidin-2-Amine,cid_paras is 21846414,Molecular_Weight is 277.32,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 277.12151211,Monoisotopic_Mass is 277.12151211,Topological_Polar_Surface_Area is 61,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 377.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1834093,,335446.0
+[C][O][C][=C][C][Branch2][Ring1][N][N][C][N][=C][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][N][=Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O][C],COc1cc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)cc(OC)c1OC,6.64,HOOQLZPFGONGJY-UHFFFAOYSA-N,,,CHEMBL519715,,188882.0
+[NH3+1][C][Branch1][=N][C][N][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],6.64,ASNFTDCKZKHJSW-UHFFFAOYSA-N,6971145.0,This molecule is a natural product found in Apis cerana with data available.,,[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][N][=N][N][=C][Ring1][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][C],C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1Cn1nnnc1Sc1ccccc1)C(C)OC,6.64,COXFAKCNWZUGDH-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1Cn1nnnc1Sc1ccccc1)C(C)OC,
+[O][C][C][N][C][=C][C][Branch1][=C][C][=N][NH1][C][=C][N][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring1],OCCNc1cc(-c2n[nH]c3cnccc23)nc(C(F)(F)F)c1,6.64,CNTAIQDCYAEVFL-UHFFFAOYSA-N,,,CHEMBL3099714,,399553.0
+[O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][S][C][Branch2][Ring1][=Branch2][C][N][C][=N][N][=C][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][=C][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],O=C([O-])COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1,6.64,VNZNZAJGDVEIIU-UHFFFAOYSA-M,,,,O=C([O-])COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1,
+[N][#C][C][=C][C][=C][Branch2][Branch1][=Branch1][C][O][C][C][O][C][Branch2][Ring2][Ring2][N][C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring2][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][=C][Ring2][Ring2][Ring2],N#Cc1ccc(COCC2OC(n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)C(O)C2O)cc1,6.64,ZXGGCBQORXDVTE-UHFFFAOYSA-N,,,CHEMBL2138026,,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,6.64,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[O][C][C][C][NH2+1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1C[NH2+]C(O)C(O)C1O,6.65,BHOYFRIRWXBNHP-UHFFFAOYSA-O,,,,OCC1C[NH2+]C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],6.65,QPQNJAXBPHVASB-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],
+[NH3+1][C][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],[NH3+]C(CC(=O)N1CCCN(C(=O)c2ccc(C(=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F,6.65,NXUBRAZWHJADLI-UHFFFAOYSA-N,,,,[NH3+]C(CC(=O)N1CCCN(C(=O)c2ccc(C(=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C],NS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1,6.65,QRZYENXYGGOPSS-UHFFFAOYSA-N,27870443.0,"cid is 27870443,compound_name is 4-[(Cyclopentylcarbamoyl)amino]benzenesulfonamide,cid_paras is 27870443,Molecular_Weight is 283.35,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 283.09906259,Monoisotopic_Mass is 283.09906259,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 404.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1615215,,315523.0
+[C][C][=C][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],Cc1cc(N2CC[NH2+]CC2)nc2ccccc12,6.65,LCRABWZMGNEZJV-UHFFFAOYSA-O,27890564.0,"cid is 27890564,compound_name is 4-Methyl-2-piperazin-4-ium-1-ylquinoline,cid_paras is 27890564,Molecular_Weight is 228.31,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 228.150072587,Monoisotopic_Mass is 228.150072587,Topological_Polar_Surface_Area is 32.7,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 1,Complexity is 250.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cc(N2CC[NH2+]CC2)nc2ccccc12,
+[C][S][=Branch1][C][=N][=Branch1][C][=N][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CS(=N)(=N)CC(Cc1ccccc1)C(=O)[O-],6.66,FKHYVJWYNYZPCA-UHFFFAOYSA-M,,,,CS(=N)(=N)CC(Cc1ccccc1)C(=O)[O-],
+[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][P],CC(C)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F)cc1,6.66,SKWCLCMPIGFAOR-UHFFFAOYSA-O,,,,CC(C)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-])C(C)O,6.66,RJBPCDPBYYTMHS-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-])C(C)O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][O][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1,6.66,WCFWDBPDMBXMTQ-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1,
+[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=C][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring1][S][S][Ring2][Ring1][=Branch1],Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1,6.66,FGGSNQOBRJVAKL-UHFFFAOYSA-N,,,CHEMBL46817,,
+[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=C][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring1][S][S][Ring2][Ring1][=Branch1],Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1,6.66,FGGSNQOBRJVAKL-UHFFFAOYSA-N,,,CHEMBL46817,,
+[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][S][C],COc1cc(C)c(S(=O)(=O)NCC(O)C(Cc2ccccc2)[NH2+]Cc2cccc(Cl)c2)c(C)c1C,6.66,NMWFFNHLGKDPOV-UHFFFAOYSA-O,,,,COc1cc(C)c(S(=O)(=O)NCC(O)C(Cc2ccccc2)[NH2+]Cc2cccc(Cl)c2)c(C)c1C,
+[C][O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][Branch2][Branch1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][N][C][C][C][C][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][Ring2][Ring2][Branch2][=C][Ring2][Ring2][N],COc1ccc2[nH]c(C)c(CC(=O)NC(CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1,6.66,VBWCMILVHANAGG-UHFFFAOYSA-N,,,,COc1ccc2[nH]c(C)c(CC(=O)NC(CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,6.66,ZVQZIVCQLFGXFZ-UHFFFAOYSA-N,,,CHEMBL500724,,
+[C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][O][O],CC(=O)NC1C[NH+]2CCC(O)C2C(O)C1O,6.66,IHKWXDCSAKJQKM-UHFFFAOYSA-O,,,,CC(=O)NC1C[NH+]2CCC(O)C2C(O)C1O,
+[C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][Branch1][C][C][O][C][S][Ring1][#Branch2][=N][Ring2][Ring1][=Branch2],CNC(=O)Nc1cc(OC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1,6.66,ISWOCAVPQAAWOZ-UHFFFAOYSA-N,,,CHEMBL1738935,,322919.0
+[O][=C][Branch1][C][O-1][C][Branch1][Ring1][C][S][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(CS)CCCc1ccccc1,6.66,HEPZYEZEUMVYDV-UHFFFAOYSA-M,,,,O=C([O-])C(CS)CCCc1ccccc1,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Ring1][#C][Ring1][Branch1],Clc1ccccc1Nc1ncc(-c2ccccc2)n2cncc12,6.66,NNBICZMPIJMWGC-UHFFFAOYSA-N,,,CHEMBL462228,,
+[O][=C][Branch1][Ring1][C][O][N][C][C][C][=C][Branch2][Ring2][#C][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][C][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][S][=N][N][Ring2][Ring1][Branch1][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring2][C],O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1,6.66,IWTCFPKHJADUJG-UHFFFAOYSA-O,,,,O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH2+1][C][Branch1][C][O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][NH2+1][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH2+]C(O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)[NH2+]C(O)C([NH3+])CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],6.66,OFSJRUOUFVVCCX-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH2+]C(O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)[NH2+]C(O)C([NH3+])CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],O=c1[nH]c2ccccc2n1-c1ccc(O)cc1O,6.66,VCZFDVVMKKLXAN-UHFFFAOYSA-N,,,CHEMBL1802335,,330619.0
+[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][Ring1][=C],Cc1cc(=O)oc2cc3c([N+](=O)[O-])c(O)ccc3cc12,6.66,LDFBABFNEAVJKG-UHFFFAOYSA-N,,,CHEMBL270722,,166658.0
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][NH2+1][C][C][C][C][C][C][C][Ring1][=Branch1],OCC1C(O)C(O)C(O)C1[NH2+]CC1CCCCC1,6.66,PETSRUBXPDOLKZ-UHFFFAOYSA-O,,,,OCC1C(O)C(O)C(O)C1[NH2+]CC1CCCCC1,
+[C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring1][#C],C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,6.66,UYJZZVDLGDDTCL-UHFFFAOYSA-O,51371510.0,This molecule is a tertiary ammonium ion obtained by protonation of the tertiary amino group of PJ34. It is the major species at pH 7.3. It is a conjugate acid of a PJ34.,,C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2],COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2,6.66,TXZPMHLMPKIUGK-UHFFFAOYSA-N,71271629.0,This molecule is a member of quinazolines.,CHEMBL2179387,,367313.0
+[NH3+1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CC(=O)[O-])C(=O)[O-],6.66,CKLJMWTZIZZHCS-UHFFFAOYSA-M,5460542.0,This molecule is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-).,,[NH3+]C(CC(=O)[O-])C(=O)[O-],
+[C][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch2],Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)[O-])cc1,6.66,KFQWZEYUSVKRBI-UHFFFAOYSA-M,,,,Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)[O-])cc1,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][#C][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][Ring1][S][=C][Ring2][Ring1][#C],CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC(CO)c4ccccc4)c23)c1,6.66,QTVUEQZXBRDKNW-UHFFFAOYSA-N,,,,CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC(CO)c4ccccc4)c23)c1,
+[C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1,6.66,LCFXRSKBJWQHON-UHFFFAOYSA-N,,,CHEMBL1922082,,339453.0
+[O][C][C][C][NH2+1][C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][C][O],OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O,6.66,BEXVSXHKIARRKH-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O,
+[C][O][C][=C][C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O][=N][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],COc1cc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc(OC)c1OC,6.67,YENZSPIOXMNEFF-UHFFFAOYSA-N,11957393.0,"cid is 11957393,compound_name is 7-Pyridin-2-Yl-N-(3,4,5-Trimethoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-2-Amine,cid_paras is 11957393,Molecular_Weight is 377.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 377.14878949,Monoisotopic_Mass is 377.14878949,Topological_Polar_Surface_Area is 83.3,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 485,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL205098,,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2],O=C([O-])CCCCC1SCC2NC(=O)NC21,6.67,YBJHBAHKTGYVGT-UHFFFAOYSA-M,,,,O=C([O-])CCCCC1SCC2NC(=O)NC21,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-],6.67,DNDWZFHLZVYOGF-UHFFFAOYSA-N,,,,CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][NH1][Ring1][Branch1],CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,6.68,QAHXABIFJPGWDD-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],NC(=[NH2+])c1cc2c(I)cccc2s1,6.68,YERQOXAYAFWFEJ-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2c(I)cccc2s1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,6.68,BKDUVKJYBJDZQW-UHFFFAOYSA-N,,,CHEMBL123368,,
+[C][C][C][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][O][C][=Ring1][#Branch1][C][Branch1][Ring2][C][C][C][=C][Ring1][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],CCCc1cc2c(=O)n(C)oc2c(CCC)c1OC(C(=O)[O-])c1ccc(C(C)C)cc1,6.68,RYNHNIDEKCRWHJ-UHFFFAOYSA-M,11840928.0,"cid is 11840928,compound_name is (2S)-(4-Isopropylphenyl)[(2-methyl-3-oxo-5,7-dipropyl-2,3-dihydro-1,2-benzisoxazol-6-YL)oxy]acetate,cid_paras is 11840928,Molecular_Weight is 424.5,XLogP3 is 7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 8,Exact_Mass is 424.21239806,Monoisotopic_Mass is 424.21239806,Topological_Polar_Surface_Area is 78.9,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is -1,Complexity is 610,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCc1cc2c(=O)n(C)oc2c(CCC)c1OC(C(=O)[O-])c1ccc(C(C)C)cc1,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C][C][Branch1][C][N][=O],CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)C(N)=O,6.68,UILYPHAKDBTKQV-UHFFFAOYSA-N,,,,CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)C(N)=O,
+[O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O,6.68,UGQMRVRMYYASKQ-UHFFFAOYSA-N,135402037.0,"This molecule is a natural product found in Fritillaria thunbergii, Fritillaria walujewii, and other organisms with data available.",CHEMBL9850,,
+[O][=C][C][C][C][C][C][C][=C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1],O=C1CCCCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1,6.68,VZTAZMSAAIUZJV-UHFFFAOYSA-N,11987878.0,"cid is 11987878,compound_name is (5e)-14-Chloro-15,17-Dihydroxy-4,7,8,9,10,11-Hexahydro-2-Benzoxacyclopentadecine-1,12(3h,13h)-Dione,cid_paras is 11987878,Molecular_Weight is 352.8,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 352.1077515,Monoisotopic_Mass is 352.1077515,Topological_Polar_Surface_Area is 83.8,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 464,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C1CCCCCC=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1,
+[C][=C][C][=C][Branch2][Ring2][Ring2][C][O][C][=N][C][=C][C][Branch1][N][N][C][C][NH1+1][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][#C][C][=Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C],c1ccc(-c2oc3nccc(NCC[NH+]4CC[NH2+]CC4)c3c2-c2ccccc2)cc1,6.68,QUIQCYFSBGOBKE-UHFFFAOYSA-P,,,,c1ccc(-c2oc3nccc(NCC[NH+]4CC[NH2+]CC4)c3c2-c2ccccc2)cc1,
+[O][=S][=Branch1][C][=O][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][C][Ring1][#Branch1],O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]CC2,6.68,UVSIFVBCHJEYJP-UHFFFAOYSA-O,,,,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]CC2,
+[O][=C][Branch1][C][O-1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][=C][Ring2][Ring1][Branch1][Br],O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCCCC3)c2)c1Br,6.68,RXDVFLTWXCTCEX-UHFFFAOYSA-L,,,,O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCCCC3)c2)c1Br,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl],NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl,6.68,ZAJALNCZCSSGJC-UHFFFAOYSA-N,,,CHEMBL484510,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C],CCCCCCCCCCCCCCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C,6.68,IUBZDMWVMKIBIS-UHFFFAOYSA-N,,,CHEMBL35507,,
+[C][C][C][=C][C][=N][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][=Branch1],CCc1ccnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,6.68,YDNCUOPJVVQEMT-UHFFFAOYSA-O,,,,CCc1ccnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][=C][N][=C][Ring1][#C][N][C][=C][Ring2][Ring1][=Branch1],NC(=O)c1ccc(-c2cc(-c3cccc4c3OCO4)cnc2N)cc1,6.68,UBOGEBHIZSQBBD-UHFFFAOYSA-N,,,CHEMBL590335,,209956.0
+[C][C][C][C][Branch2][Branch2][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O],CCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)O,6.68,IBBVDHJHXYGOHA-UHFFFAOYSA-L,,,,CCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)O,
+[C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Ring2],CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,6.68,BTIHMVBBUGXLCJ-UHFFFAOYSA-N,,,CHEMBL52387,,25665.0
+[O][=C][N][C][C][C][NH1][C][Branch2][Ring1][=Branch2][C][=C][C][=N][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring1][S][=C][C][=Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2],O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,6.68,OWFLADWRSCINST-UHFFFAOYSA-N,10389239.0,"CID is 10389239,compound_name is 2-(2-Quinolin-3-Ylpyridin-4-Yl)-1,5,6,7-Tetrahydro-4h-Pyrrolo[3,2-C]pyridin-4-One,cid_paras is 10389239,Molecular_Weight is 340.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 340.13241115,Monoisotopic_Mass is 340.13241115,Topological_Polar_Surface_Area is 70.7,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 526.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL226403,,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][S][C][C][C][C][C][C][O][C][=N][O][N][=C][Ring1][P][Ring1][Branch1],O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12,6.68,RGXYYAZGELLKDA-UHFFFAOYSA-N,,,CHEMBL1234570,,228942.0
+[C][O][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=S][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][NH1][C][Ring1][N][=O][=C][Ring2][Ring1][O],COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1,6.68,ANZIHXJDZSQUFB-UHFFFAOYSA-N,,,CHEMBL1236932,,229021.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=N][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][N][=C][N][=C][Ring2][Ring1][Branch1][Ring1][O],Cc1ccccc1Nc1nc(N2CC[NH2+]CC2)nc2c(NCC3CC3)ncnc12,6.68,YOLJYZUKAHEMMW-UHFFFAOYSA-O,,,,Cc1ccccc1Nc1nc(N2CC[NH2+]CC2)nc2c(NCC3CC3)ncnc12,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][=C][C][C][C][Ring1][Ring1][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][C][F][C][Ring1][#Branch1][=C][Ring1][#Branch2][C][N][Ring2][Ring1][C][C][Ring2][Ring2][#Branch2][=O],CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)n3cc4cccc(F)c4c3)CN2C1=O,6.68,YUWURHBDLJOUAP-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)n3cc4cccc(F)c4c3)CN2C1=O,
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=N][C][=C][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1,6.68,IMFVPVKPQOQCBY-UHFFFAOYSA-N,11647397.0,"These molecules is a member of the class of purines that is carrying 9-cyclopentyl-9H-purine-2,8-diamine in which the amino groups at positions 2 and 8 are carrying 4-methoxyphenyl and 2-fluorophenyl substituents respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is a member of purines, a member of cyclopentanes, a monomethoxybenzene, a member of monofluorobenzenes, a substituted aniline and a secondary amino compound.",CHEMBL1946325,,343881.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][C][C][=C][N][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccc2c(c1)nc(CCc1nc(C)c3ncccn13)n2-c1ccccc1,6.68,VOYXDWSUNQJWTO-UHFFFAOYSA-N,,,CHEMBL3288410,,421424.0
+[C][N+1][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1],C[N+](C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1,6.68,SGKAMNZIFZLOAY-UHFFFAOYSA-N,,,,C[N+](C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1,
+[C][S][C][Branch2][Ring1][Ring1][C][C][C][C][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=NH2+1][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CSC(CCCC1C(=[NH2+])NC(=[NH2+])NC1=O)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,6.68,DNWHFEAXKVJCRA-UHFFFAOYSA-N,,,,CSC(CCCC1C(=[NH2+])NC(=[NH2+])NC1=O)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(C)O)C(C)O)C(=O)NC(C)C(=O)[O-],6.68,VSGINCZMMAKPET-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(C)O)C(C)O)C(=O)NC(C)C(=O)[O-],
+[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][P][Ring1][#Branch1],O=c1cc(-c2ccccc2)oc2ccc(F)cc12,6.68,OUYOSBQKQPUNJK-UHFFFAOYSA-N,,,CHEMBL61745,,31781.0
+[C][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][Ring1][#Branch1][C][C][N][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2],CC1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1,6.68,XUZUIICAPXZZDU-UHFFFAOYSA-N,73729049.0,"These molecules is a member of the class of piperazines that is (R)-2-methylpiperazine in which the two amino hydrogens at positions 1 and 4 are replaced by 5-cyanopyridin-2-yl and 4-benzyl-7-chlorophthalazin-1-yl groups respectively. It has a role as an EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor. It is a N-arylpiperazine, a member of phthalazines, an organochlorine compound and a cyanopyridine.",,CC1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1,
+[C][C][C][C][C][O][C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][=Branch1][C][=NH2+1][N][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch2],CC12CCCOC1C1(COC(=[NH2+])N1)c1cc(-c3cccnc3F)ccc1O2,6.68,DMNHLGOPJBTFQJ-UHFFFAOYSA-O,,,,CC12CCCOC1C1(COC(=[NH2+])N1)c1cc(-c3cccnc3F)ccc1O2,
+[C][C][C][N][C][=N][C][Branch1][=C][C][C][Branch1][Branch1][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][=C][Ring1][=C],CCCn1cnc(CC(CCC[NH3+])C(=O)[O-])c1,6.69,OTDGPKRCQXSTPV-UHFFFAOYSA-N,,,CHEMBL395892,,151042.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][Cl],NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,6.69,ZZUFCTLCJUWOSV-UHFFFAOYSA-M,4739262.0,"cid is 4739262,compound_name is 4-Chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate,cid_paras is 4739262,Molecular_Weight is 329.74,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 328.9998953,Monoisotopic_Mass is 328.9998953,Topological_Polar_Surface_Area is 134,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is -1,Complexity is 475,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,
+[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][N][Branch1][=C][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C],O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(c2ncnc3nc[nH]c23)CC1,6.69,RSRHDIYCQIWTON-UHFFFAOYSA-N,,,,O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(c2ncnc3nc[nH]c23)CC1,
+[C][N][Branch2][Ring1][O][C][C][=Branch1][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CN(C1C(=N)N(Cc2ccccc2)C(=O)NC1=O)S(=O)(=O)c1ccc(F)cc1,6.69,WQLUOFQMDUHRKX-UHFFFAOYSA-N,,,,CN(C1C(=N)N(Cc2ccccc2)C(=O)NC1=O)S(=O)(=O)c1ccc(F)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][C][NH3+1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(C)=O)C(=O)NC(CO)CCCC[NH3+],6.69,UBUUTIFHSPOCIU-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(C)=O)C(=O)NC(CO)CCCC[NH3+],
+[C][NH2+1][C][C][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],C[NH2+]CCC(Oc1cccc2ccccc12)c1cccs1,6.69,ZEUITGRIYCTCEM-UHFFFAOYSA-O,,,,C[NH2+]CCC(Oc1cccc2ccccc12)c1cccs1,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(Cc1cccc2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)[O-],6.7,IXSAYUCKBZPMPU-UHFFFAOYSA-P,,,,[NH3+]CCCCC([NH3+])C(=O)NC(Cc1cccc2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],6.7,QOJDBRUCOXQSSK-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][=C][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][O][C][=O],Nc1nc(=O)c2c([nH]1)N=CC(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,6.7,CJLRPFSRJZBYFE-UHFFFAOYSA-L,,,,Nc1nc(=O)c2c([nH]1)N=CC(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,
+[C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],CC(NC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1,6.7,YVHDCJDFGBMJNF-UHFFFAOYSA-N,,,,CC(NC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1,
+[N][C][=C][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][=N],Nc1cc(N)c2c(=O)[nH][nH]c(=O)c2c1,6.7,BAOICLZZDLLDRL-UHFFFAOYSA-N,,,,Nc1cc(N)c2c(=O)[nH][nH]c(=O)c2c1,
+[O][=C][N][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][Ring1][C][O][N][Ring1][O][C][Ring1][=C][=O],O=C1NC2C(O)C(O)C(O)C(CO)N2C1=O,6.7,OIURYJWYVIAOCW-UHFFFAOYSA-N,,,,O=C1NC2C(O)C(O)C(O)C(CO)N2C1=O,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,6.7,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1nccc2c1ncn2C1OC(CO)C(O)C1O,6.7,DBZQFUNLCALWDY-UHFFFAOYSA-N,1651.0,"CID is 1651,compound_name is Adenosine, 3-deaza-,cid_paras is 1651,Molecular_Weight is 266.25,XLogP3 is -1.6,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 266.10150494,Monoisotopic_Mass is 266.10150494,Topological_Polar_Surface_Area is 127,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 334.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL17777,,
+[C][C][O][C][Branch2][Ring2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1],CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)[O-],6.7,CXGTZJYQWSUFET-UHFFFAOYSA-M,,,,CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)[O-],
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][#C][C][S][C][Branch1][Ring2][C][C][NH3+1][C][C][C][C][C][NH3+1][C][Branch1][C][O][C][Ring2][Ring1][C][O],Nc1ncnc2c1ncn2C1OC(CSC(CC[NH3+])CCCCC[NH3+])C(O)C1O,6.7,YETXSQDQSWLLJR-UHFFFAOYSA-P,,,,Nc1ncnc2c1ncn2C1OC(CSC(CC[NH3+])CCCCC[NH3+])C(O)C1O,
+[O][B][Branch1][C][O][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Ring1][=Branch2][C][=C][Ring1][#C],OB(O)c1ccc(-c2ccc(B(O)O)cc2)cc1,6.7,SLHKDOGTVUCXKX-UHFFFAOYSA-N,,,CHEMBL109227,,
+[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][Ring1][O][=O],CCCCCCCC1=CC(=O)c2ccccc2[N+]1=O,6.7,RXCOSRIWLLRTRK-UHFFFAOYSA-N,,,,CCCCCCCC1=CC(=O)c2ccccc2[N+]1=O,
+[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCC=CCCCCCCCC(=O)[O-],6.7,ZQPPMHVWECSIRJ-UHFFFAOYSA-M,91436.0,This molecule is an octadecenoate in which the double bond is at C-9. It is a conjugate base of an octadec-9-enoic acid.,,CCCCCCCCC=CCCCCCCCC(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])C(C)O)C(C)O)C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-],6.7,VGATVEQTBKCOSE-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])C(C)O)C(C)O)C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-],
+[C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],CC(=O)C(CC(=O)[O-])NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)cc1,6.7,LBAHOXPDTNUYCX-UHFFFAOYSA-L,,,,CC(=O)C(CC(=O)[O-])NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][B][Branch1][C][O][O][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(B(O)O)C(C)C,6.7,DMGVQXSXPTUNND-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(B(O)O)C(C)C,
+[C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],CCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O,6.7,JADDQZYHOWSFJD-UHFFFAOYSA-N,2868392.0,This molecule is a purine nucleoside.,CHEMBL277076,,
+[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][=C][C][O][C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O-1][=C][C][=Ring1][#Branch2][Ring1][=C][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][O],CC1(C)CCC(C)(C)c2cc(C3CC=Cc4oc(C=CC(=O)[O-])cc43)ccc21,6.7,JNUZLKQYTVFJEB-UHFFFAOYSA-M,,,,CC1(C)CCC(C)(C)c2cc(C3CC=Cc4oc(C=CC(=O)[O-])cc43)ccc21,
+[C][C][C][Branch1][C][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][NH2+1][C][C][C][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][Ring1][P][=C][C][=C][Ring2][Ring2][Ring2][O],CCC(C)c1cc(C(=O)NC2C[NH2+]CCCC2OC(=O)c2ccc(C(=O)c3cc(OC)ccc3O)cc2)ccc1O,6.7,XVLMXAUKCDSMMW-UHFFFAOYSA-O,,,,CCC(C)c1cc(C(=O)NC2C[NH2+]CCCC2OC(=O)c2ccc(C(=O)c3cc(OC)ccc3O)cc2)ccc1O,
+[C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Ring2],CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,6.7,BTIHMVBBUGXLCJ-UHFFFAOYSA-N,,,CHEMBL52387,,25665.0
+[C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][C][Branch2][Ring2][Branch2][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][C][Ring2][Ring1][S][Ring2][Ring2][Branch1],CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)C21,6.7,WPVRNXUYVXQXPY-UHFFFAOYSA-N,23525516.0,"cid is 23525516,compound_name is [8-[2-[4-Hydroxy-1-[[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl]-6-oxopiperidin-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate,cid_paras is 23525516,Molecular_Weight is 603.8,XLogP3 is 5.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 11,Exact_Mass is 603.35598828,Monoisotopic_Mass is 603.35598828,Topological_Polar_Surface_Area is 96.3,""Unit"":""Ų"",Heavy_Atom_Count is 44,Formal_Charge is 0,Complexity is 1060.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 8,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)C21,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)O,6.7,BFAUPQHACHGJTA-UHFFFAOYSA-O,,,,CC(C)CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)O,
+[O][=C][Branch2][Branch1][N][N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring2][Ring1][#C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C(Nc1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1,6.7,VFYAZSTYKPFSFL-UHFFFAOYSA-L,,,,O=C(Nc1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.7,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[C][S][C][C][C][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O)C(C)C,6.7,WXFODWCDLGDRFC-UHFFFAOYSA-R,,,,CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O)C(C)C,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][C][Branch2][Ring2][O][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][NH2+1][C][Branch1][C][O][C][C][C][C][C][C][C],CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)[NH2+]C(O)CCCCCCC,6.7,JUPCIBWBKRYKBD-UHFFFAOYSA-O,,,,CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)[NH2+]C(O)CCCCCCC,
+[C][C][C][C][C][C][=C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCC=CCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,6.7,CZTJZEAZDAUORE-UHFFFAOYSA-N,,,,CCCCCC=CCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,
+[C][C][Branch1][C][C][NH2+1][C][C][C][N][C][Branch2][Ring1][C][S][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch1],CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21,6.7,MWGWLDJLENCVRQ-UHFFFAOYSA-O,,,,CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21,
+[C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(NC(=O)c1cc(C(=O)OCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,6.7,JVYHUOIVVLDSHT-UHFFFAOYSA-O,,,,CC(NC(=O)c1cc(C(=O)OCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,
+[C][NH1+1][Branch1][C][C][C][C][C][C][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][O][Ring2][Ring1][#C],C[NH+](C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,6.7,ZCBUQCWBWNUWSU-UHFFFAOYSA-O,,,,C[NH+](C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch2][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)C,6.7,CGXOJNAJKDXGOQ-UHFFFAOYSA-P,,,,CC(C)CC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C[NH3+])C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)[O-],6.7,ZXABBNHGZYDBTN-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C[NH3+])C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)[O-],
+[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCC=CCCCCCCCC(=O)[O-],6.7,ZQPPMHVWECSIRJ-UHFFFAOYSA-M,91436.0,This molecule is an octadecenoate in which the double bond is at C-9. It is a conjugate base of an octadec-9-enoic acid.,,CCCCCCCCC=CCCCCCCCC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=C][Ring1][=N],O=C([O-])C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccc(I)cc2)cc1,6.7,BLBDKMAMVNXYIE-UHFFFAOYSA-M,,,,O=C([O-])C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccc(I)cc2)cc1,
+[S][=C][NH1][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][NH1][Ring1][=N],S=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1,6.7,GYVCACUYQFXPLN-UHFFFAOYSA-N,,,CHEMBL608394,,208219.0
+[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][Ring1][#Branch2][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],COc1cccc(-c2cccc(CCC3(C)CC(=O)N(C)C(=[NH2+])N3)c2)c1,6.7,VDFBMQAUECXNKR-UHFFFAOYSA-O,,,,COc1cccc(-c2cccc(CCC3(C)CC(=O)N(C)C(=[NH2+])N3)c2)c1,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][N][C][Branch1][C][S][NH2+1][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CC1(C)CC(=O)C2=C(C1)NC(S)[NH2+]C2c1cccc(O)c1,6.7,UNMMVHPIAMKVIB-UHFFFAOYSA-O,,,,CC1(C)CC(=O)C2=C(C1)NC(S)[NH2+]C2c1cccc(O)c1,
+[O][=C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch2],O=C1CC(=O)C(Cl)C2=C1C(=O)NCCCC=CCCC(C(=O)NCc1ccccc1)C(=O)C2,6.7,IODHIJDPGJLVGQ-UHFFFAOYSA-N,,,,O=C1CC(=O)C(Cl)C2=C1C(=O)NCCCC=CCCC(C(=O)NCc1ccccc1)C(=O)C2,
+[O][=C][Branch1][S][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][N][C][=C][C][=C][Ring1][Branch1],O=C(c1c(O)cc(O)cc1O)n1cccc1,6.7,RYGSNHBTZDYVSS-UHFFFAOYSA-N,,,CHEMBL513225,,
+[C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch2][Ring1][#C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][#C][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring2][Ring1][=C],C=CCOC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(O)C(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1,6.7,JCISNAXPTBLTKI-UHFFFAOYSA-L,,,,C=CCOC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(O)C(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring2][#Branch2][O][C][C][C][C][C][C][C][C][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][P][Cl][C][Branch1][C][Cl][=C][Ring2][Ring2][#Branch1],O=C([O-])c1ccccc1Nc1cc(Cl)c(OCCCCCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)[O-])cc2Cl)c(Cl)c1,6.7,GZMGFINVSIBSLS-UHFFFAOYSA-L,,,,O=C([O-])c1ccccc1Nc1cc(Cl)c(OCCCCCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)[O-])cc2Cl)c(Cl)c1,
+[C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][Ring1][#Branch2][C][Ring1][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],CC(=O)N1CCC2c3cc(C)ccc3NC2C1c1cccc(O)c1,6.7,LMDHUNWEHVHWRJ-UHFFFAOYSA-N,,,,CC(=O)N1CCC2c3cc(C)ccc3NC2C1c1cccc(O)c1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Ring1][Branch2][=C][Ring1][N][Ring1][S][O][Ring2][Ring1][Ring1],O=C([O-])c1cc2c(ccc3ccc4oc(C(=O)[O-])cc4c32)o1,6.7,KPCHRAXFURQEBV-UHFFFAOYSA-L,,,,O=C([O-])c1cc2c(ccc3ccc4oc(C(=O)[O-])cc4c32)o1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],NS(=O)(=O)c1ccc(CNc2ncnc(O)c2[N+](=O)[O-])cc1,6.7,OFSBPMITNGFAFH-UHFFFAOYSA-N,,,CHEMBL1233732,,228910.0
+[C][C][N][C][C][Branch1][C][C][N][C][=Branch2][Ring2][=N][=C][Branch1][C][O][C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=Ring2][Ring1][Ring2][Ring2][Ring1][Branch2][C][Ring2][Ring1][=N][=O],CCN1CC(C)n2c(c(O)c3c(=O)n(Cc4ccc(F)c(Cl)c4)nc(C(=O)NC)c32)C1=O,6.7,JSRREMIKIHJGAA-UHFFFAOYSA-N,,,,CCN1CC(C)n2c(c(O)c3c(=O)n(Cc4ccc(F)c(Cl)c4)nc(C(=O)NC)c32)C1=O,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][O][C][=Ring1][Branch2],O=C([O-])c1ccc(=O)n(O)c1,6.7,NJMYRICYRDFLBY-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(=O)n(O)c1,
+[C][C][=C][C][C][C][C][C][=C][C][C][=Branch1][C][=O][O-1],CC=CCCCCC=CCC(=O)[O-],6.7,IQGURDMZNWKPEW-UHFFFAOYSA-M,,,,CC=CCCCCC=CCC(=O)[O-],
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][C][N][=C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=C][C][=C][Ring2][Ring1][Branch1],NC(=O)c1ccc(Nc2nc(N)c(C(O)c3cccnc3)s2)cc1,6.7,CQZIBAMOXJDGFZ-UHFFFAOYSA-N,,,,NC(=O)c1ccc(Nc2nc(N)c(C(O)c3cccnc3)s2)cc1,
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S],[NH3+]C(Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1,6.7,NASCAWUSOSJBJH-UHFFFAOYSA-O,,,,[NH3+]C(Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1,
+[O][=C][C][=C][N][Branch2][Ring2][=C][C][C][C][Branch1][C][O][C][Branch2][Ring1][S][C][NH2+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][O][C][=Branch1][C][=O][NH1][Ring2][Ring2][C],O=c1ccn(C2CC(O)C(C[NH2+]C(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1,6.7,TUZNCXRMWDUVNX-UHFFFAOYSA-O,,,,O=c1ccn(C2CC(O)C(C[NH2+]C(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1,
+[O][=C][C][=C][N][Branch2][Ring2][Ring2][C][C][C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][NH2+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][N],O=c1ccn(C2CC(O)C(C[NH2+]C(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1,6.7,JJVBLAPDVHVENR-UHFFFAOYSA-O,,,,O=c1ccn(C2CC(O)C(C[NH2+]C(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1,
+[O][=C][Branch2][Branch1][S][N][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1][Ring1][=C][=C][Ring2][Ring1][#C][N][C][=C][C][=C][C][Branch2][Branch1][=Branch1][C][Branch1][C][O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=Branch1][#Branch1][=C][Ring2][Ring1][C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][#C],O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C2(O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(c34)S(=O)(=O)O2)c1,6.7,UWGUTBSPCSVVPK-UHFFFAOYSA-I,146028482.0,"cid is 146028482,compound_name is 8-[[3-[[3-[(12R)-12-hydroxy-10,10-dioxo-4,7-disulfonato-11-oxa-10lambda6-thia-13-azatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonate,cid_paras is 146028482,Molecular_Weight is 1026.0,XLogP3 is -0.9,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 22,Rotatable_Bond_Count is 5,Exact_Mass is 1024.9022557,Monoisotopic_Mass is 1024.9022557,Topological_Polar_Surface_Area is 482,""Unit"":""Ų"",Heavy_Atom_Count is 66,Formal_Charge is -5,Complexity is 2480.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C2(O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(c34)S(=O)(=O)O2)c1,
+[O][=C][NH1][C][=Branch1][C][=S][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][NH1][C][=N][C][Ring2][Ring1][C][=Ring1][Branch1],O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c2[nH]cnc12,6.7,GMNQNGTVFNOHLD-UHFFFAOYSA-N,10378726.0,"cid is 10378726,compound_name is 3-(4-Fluorobenzyl)-2-Thioxo-1,2,3,7-Tetrahydro-6h-Purin-6-One,cid_paras is 10378726,Molecular_Weight is 276.29,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 276.04811026,Monoisotopic_Mass is 276.04811026,Topological_Polar_Surface_Area is 93.1,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 386,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL5200638,,721725.0
+[C][C][Branch1][C][C][C][C][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1],CC(C)CC(C=O)NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC[NH2+]1,6.7,DBEHXCZXURHTDA-UHFFFAOYSA-O,,,,CC(C)CC(C=O)NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC[NH2+]1,
+[NH2+1][=C][N][C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][P],[NH2+]=C1NC(c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21,6.7,UDQUVXUVXUGJFO-UHFFFAOYSA-O,,,,[NH2+]=C1NC(c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=N][N][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][Ring1][Branch2],COc1ccccc1NC(=O)Nc1nn(C)c2cccc(OC)c12,6.7,JTBMRDKIPGSWTG-UHFFFAOYSA-N,2811427.0,"CID is 2811427,compound_name is 1-(4-Methoxy-1-Methyl-Indazol-3-Yl)-3-(2-Methoxyphenyl)urea,cid_paras is 2811427,Molecular_Weight is 326.35,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 326.13789045,Monoisotopic_Mass is 326.13789045,Topological_Polar_Surface_Area is 77.4,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 436.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Solubility is 2.8[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1323288,,241205.0
+[C][C][=N][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Ring1][N][C][C][C][NH2+1][C][C][Ring1][=Branch1],Cc1nc2cnc3[nH]ccc3c2n1C1CC[NH2+]CC1,6.7,XTQACRIFOIASKV-UHFFFAOYSA-O,,,,Cc1nc2cnc3[nH]ccc3c2n1C1CC[NH2+]CC1,
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,6.7,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[C][C][O][C][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][C][NH2+1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][NH1+1][Ring2][Ring2][Branch1][C][Ring2][Ring2][Branch2],CCOC1CC2CN(C(=O)C(NC(=O)C(C)[NH2+]C)C3CCC(F)(F)CC3)C(C(=O)NC3CCOc4ccccc43)C[NH+]2C1,6.7,WQLHYSFOEZZZDD-UHFFFAOYSA-P,,,,CCOC1CC2CN(C(=O)C(NC(=O)C(C)[NH2+]C)C3CCC(F)(F)CC3)C(C(=O)NC3CCOc4ccccc43)C[NH+]2C1,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.7,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[C][C][C][C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][Ring2][Ring1][S],CC1CCC(C(=O)N(c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)[O-])C(C)C)CC1,6.7,ZPYBKNRAVNWEQX-UHFFFAOYSA-M,,,,CC1CCC(C(=O)N(c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)[O-])C(C)C)CC1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Branch1][Ring1][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][O][C][=C][Ring2][Ring2][C],NC(=[NH2+])c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1,6.7,CVYPHGJZNLYSHQ-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1(C)OC(=O)N(c2ccc(C(=O)Nc3cccc4cccnc34)cc2)C1c1ccccc1,6.7,LUYWAGVRXKSNLL-UHFFFAOYSA-N,,,,CC1(C)OC(=O)N(c2ccc(C(=O)Nc3cccc4cccnc34)cc2)C1c1ccccc1,
+[C][C][=N][C][=C][Branch2][Ring2][Branch2][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][=C][Ring1][S][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][C][C][C][Ring2][Ring1][O],Cc1nc2c(c(-c3ccc4c(c3)CCCO4)c1C(OC(C)(C)C)C(=O)[O-])CCCC2,6.7,DCUIQQPUEKTKOB-UHFFFAOYSA-M,,,,Cc1nc2c(c(-c3ccc4c(c3)CCCO4)c1C(OC(C)(C)C)C(=O)[O-])CCCC2,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][=C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring2][=Branch2][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][O][C][Ring2][Ring2][=Branch2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,6.7,GVXWGQLSDZJHFY-UHFFFAOYSA-M,145944484.0,This molecule is a glucosamine oligosaccharide and a monocarboxylic acid anion.,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,
+[C][C][C][O][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],CCCOc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1,6.7,HDLCJAZFKRTKGX-UHFFFAOYSA-N,,,,CCCOc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1,
+[C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],CC(C)Oc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1,6.7,GYKHVLWAQGEZTM-UHFFFAOYSA-N,,,CHEMBL5169921,,710228.0
+[C][C][=C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][NH1][N][=C][N+1][Ring1][Branch1][=N][Ring2][Ring1][Ring1],Cc1cc(NCCc2ccc(O)cc2)c2[nH]nc[n+]2n1,6.7,WMVBJQOGCIQFHG-UHFFFAOYSA-O,,,,Cc1cc(NCCc2ccc(O)cc2)c2[nH]nc[n+]2n1,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch1][C][O][Ring1][Ring1][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][N][C][Ring2][Ring2][=C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Ring2][Ring2][P],CCC(C)C1NC(=O)C(NC(=O)C(C)C(O)C(C)C)C(C)OC(=O)C2COC(=O)CNC(=O)C=CC3(CO3)C(C)Oc3ccc(cc3)C(NC1=O)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(C(C)O)C(=O)N2,6.7,UIHLRTKYJPYYEU-UHFFFAOYSA-N,,,,CCC(C)C1NC(=O)C(NC(=O)C(C)C(O)C(C)C)C(C)OC(=O)C2COC(=O)CNC(=O)C=CC3(CO3)C(C)Oc3ccc(cc3)C(NC1=O)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(C(C)O)C(=O)N2,
+[C][=C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][Ring1][C][NH2+1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][Branch1][O],C=CCc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccsc2)c1O,6.7,UOKNPGAMHLKAFJ-UHFFFAOYSA-O,,,,C=CCc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccsc2)c1O,
+[C][#C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],C#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12,6.7,ANCWCJFYCNNXDR-UHFFFAOYSA-N,,,,C#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12,
+[C][C][Branch1][C][C][C][C][Branch2][O][#Branch1][N][C][=Branch1][C][=O][C][C][S][S][C][C][S][S][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][Ring2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][Ring2][#Branch1][Branch2][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C1CSSC2CSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(NC(=O)C[NH3+])C2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,6.7,BFCFGFXASCWFLE-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CSSC2CSSCC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(NC(=O)C[NH3+])C2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(N)=O,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][NH2+1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Branch1],CC(C)(C)OC(=O)NC1C[NH2+]CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1,6.7,VPHFZAIDKCROMZ-UHFFFAOYSA-O,,,,CC(C)(C)OC(=O)NC1C[NH2+]CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1,
+[O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=Ring1][#C][C][C][C][NH1+1][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2],O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)C1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,6.7,HDAJDNHIBCDLQF-UHFFFAOYSA-O,,,,O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)C1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,
+[O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=Ring1][#C][C][C][C][NH1+1][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2],O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)C1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,6.7,HDAJDNHIBCDLQF-UHFFFAOYSA-O,,,,O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)C1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-],6.7,HUYKYWOMDRAWHN-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)C)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][=Branch1],CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1,6.71,XIWRCSVXKPGGAJ-UHFFFAOYSA-N,,,CHEMBL85860,,
+[O][C][C][O][C][Branch2][Ring1][#Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][C][Ring1][O][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O],OCC1OC(OC2C(O)C(O)c3nccn3C2CO)C(O)C(O)C1O,6.71,CSXOUJBOYXGFCL-UHFFFAOYSA-N,,,,OCC1OC(OC2C(O)C(O)c3nccn3C2CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][NH2+1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CC(C)(C)CC1[NH2+]C(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2)C1(C#N)c1ccc(Cl)cc1,6.71,ZSZGGSIFAMXPIG-UHFFFAOYSA-O,,,,CC(C)(C)CC1[NH2+]C(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2)C1(C#N)c1ccc(Cl)cc1,
+[N][#C][C][=C][C][=C][Branch2][Ring2][=Branch2][O][C][C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C],N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3cccc(F)c3)C3CCCC3)CC2)cc1,6.71,FTSMDZBUBLYVKI-UHFFFAOYSA-O,,,,N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3cccc(F)c3)C3CCCC3)CC2)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][O][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],6.72,BHYPYDAYZXNXDT-UHFFFAOYSA-H,,,,CCC(C)C(NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C],CC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C,6.72,RMKDNJZWUGUYHF-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C,
+[C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][C][O],CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,6.72,FPIPGXGPPPQFEQ-UHFFFAOYSA-N,1071.0,"This molecule is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a primary allylic alcohol and a retinoid.",,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][C][S][C][C][=C][C][S][C][C][C][C][NH2+1][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1],CCCCNC(=O)C(C)CC(O)C1CSCC=CCSC2CCC[NH2+]C2C(=O)NC(C)C(=O)N1,6.72,FIWCVIADXWJIGF-UHFFFAOYSA-O,,,,CCCCNC(=O)C(C)CC(O)C1CSCC=CCSC2CCC[NH2+]C2C(=O)NC(C)C(=O)N1,
+[C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],COC1OC(C)C(O)C(O)C1O,6.72,OHWCAVRRXKJCRB-UHFFFAOYSA-N,242517.0,This molecule is a natural product found in Rhododendron japonicum with data available.,,COC1OC(C)C(O)C(O)C1O,
+[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][Branch1][N][C][NH2+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],Cc1ccc(-n2cc(C[NH2+]CC3CCCCC3)c3ccccc32)cc1,6.72,MMIJMYOYKAKQPN-UHFFFAOYSA-O,,,,Cc1ccc(-n2cc(C[NH2+]CC3CCCCC3)c3ccccc32)cc1,
+[C][C][=N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][=Branch2],CC1=NCCC(C(=O)[O-])N1,6.72,WQXNXVUDBPYKBA-UHFFFAOYSA-M,44629505.0,This molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ectoine. It is a conjugate base of an ectoine.,,CC1=NCCC(C(=O)[O-])N1,
+[C][C][=C][C][NH1][NH1][C][=Branch1][C][=O][N+1][=Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][=N],Cc1cc2[nH][nH]c(=O)[n+]2c2ccc(-c3cccc(O)c3)cc12,6.72,ISOMAOLFJSYGSM-UHFFFAOYSA-O,,,,Cc1cc2[nH][nH]c(=O)[n+]2c2ccc(-c3cccc(O)c3)cc12,
+[C][O][C][=C][C][=C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F][C][=C][Ring2][Ring2][Ring1][F],COc1ccc(NC(=O)C2CN(S(C)(=O)=O)CC2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1F,6.72,JORQWQCWRYRBEL-UHFFFAOYSA-N,,,,COc1ccc(NC(=O)C2CN(S(C)(=O)=O)CC2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1F,
+[Cl][C][=C][N][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][N][Ring2][Ring1][=Branch2],Clc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12,6.72,FXFAGYZXIGMEEG-UHFFFAOYSA-N,,,CHEMBL1231066,,228822.0
+[O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],Oc1cccc(O)c1,6.72,GHMLBKRAJCXXBS-UHFFFAOYSA-N,5054.0,"This molecule is a very white crystalline solid that becomes pink on exposure to light if not completely pure. Burns although ignition is difficult. Density approximately 1.28 g / cm3. Irritating to skin and eyes. Toxic by skin absorption. Used to make plastics and pharmaceuticals., This molecule is a benzenediol that is benzene dihydroxylated at positions 1 and 3. It has a role as an erythropoietin inhibitor and a sensitiser. It is a benzenediol, a member of resorcinols and a phenolic donor., This molecule is a 1,3-isomer (or meta-isomer) of benzenediol with the formula C6H4(OH)2. It is used as an antiseptic and disinfectant in topical pharmaceutical products in the treatment of skin disorders and infections such as acne, seborrheic dermatitis, eczema, psoriasis, corns, calluses, and warts. It exerts a keratolytic activity. This molecule works by helping to remove hard, scaly, or roughened skin.  Although it is primarily indicated for use as a topical application, resorcinol also possesses a well-documented anti-thyroidal activity that is generally not relied upon for any kind of formal therapeutic indication., This molecule is a natural product found in Xanthium orientale, Anacardium occidentale, and other organisms with data available., This molecule is found in alcoholic beverages. This molecule is present in roasted barley, cane molasses, coffee, beer and wine. This molecule is a flavouring ingredientThis molecule belongs to the family of Resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydrocyl groups at positions 1 and 3.",CHEMBL24147,,
+[O][C][=C][C][=C][C][Branch1][S][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=N][O][C][Ring1][=C][=C][Ring2][Ring1][C],Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1,6.72,LZACPHWPRDKUPK-UHFFFAOYSA-N,,,CHEMBL361078,,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][#Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)[O-],6.72,YCBZWIXLDNQRJW-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)[O-],
+[O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][NH2+1][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O],O=C(c1ccc(OCC2CCC[NH2+]2)cc1)c1ccc(-c2ccsc2)cc1,6.72,VUWFJUJWAWMRQN-UHFFFAOYSA-O,,,,O=C(c1ccc(OCC2CCC[NH2+]2)cc1)c1ccc(-c2ccsc2)cc1,
+[C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-],6.72,SZHLWXWSABARCL-UHFFFAOYSA-Q,,,,CC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-],
+[NH3+1][C][Branch2][Ring2][=C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CSC1c2ccccc2-c2ccccc2C1O)C(=O)NCC(=O)[O-])C(=O)[O-],6.72,JNNIZILNBMPOAC-UHFFFAOYSA-M,,,,[NH3+]C(CCC(=O)NC(CSC1c2ccccc2-c2ccccc2C1O)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][N][C][=Branch1][C][=O][C][=N][N][=N][NH1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],CC(C)CC(NC(=O)C(NC(=O)C([NH3+])CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NCC(O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1,6.72,FZZOBXKGDCMGAL-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(NC(=O)C([NH3+])CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NCC(O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][S+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],O=S(=O)([O-])OC(C(O)C[S+]1CC(O)C(O)C1CO)C(O)C(O)C(O)CO,6.72,OMKXVFDVAGCPBS-UHFFFAOYSA-N,18423720.0,"cid is 18423720,compound_name is [1-[3,4-Dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate,cid_paras is 18423720,Molecular_Weight is 424.4,XLogP3 is -4.9,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 9,Exact_Mass is 424.07091854,Monoisotopic_Mass is 424.07091854,Topological_Polar_Surface_Area is 238,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0.0,Complexity is 512.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 8.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,O=S(=O)([O-])OC(C(O)C[S+]1CC(O)C(O)C1CO)C(O)C(O)C(O)CO,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][S+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][C][O],O=S(=O)([O-])OC(CO)C(O)C[S+]1CC(O)C(O)C1CO,6.72,SOWRVDSZMRPKRG-UHFFFAOYSA-N,18730125.0,"cid is 18730125,compound_name is Salacinolextract,cid_paras is 18730125,Molecular_Weight is 334.4,XLogP3 is -3.0,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 6,Exact_Mass is 334.03922449,Monoisotopic_Mass is 334.03922449,Topological_Polar_Surface_Area is 177,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 381.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,O=S(=O)([O-])OC(CO)C(O)C[S+]1CC(O)C(O)C1CO,
+[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1],COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,6.72,NXVFABZXYFFUBF-UHFFFAOYSA-N,24891645.0,"This molecule is a member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. It has a role as a B-Raf inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, a member of benzamides and an ether.",CHEMBL2335864,,380302.0
+[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2],COc1cccc(-c2cccc(C3(c4ccccc4)NC(=[NH2+])N(C)C3=O)c2)c1,6.72,LRYKHTDVFXMHEH-UHFFFAOYSA-O,,,,COc1cccc(-c2cccc(C3(c4ccccc4)NC(=[NH2+])N(C)C3=O)c2)c1,
+[C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C],COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)N(C)C(=O)C(NC(=O)C(C)O)C(C)C,6.72,WFMVRFNXMBGKEW-UHFFFAOYSA-N,,,,COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)N(C)C(=O)C(NC(=O)C(C)O)C(C)C,
+[C][C][=C][C][=N][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C][C][=C][C][=C][Ring2][Ring1][#C][Ring2][Ring1][O],Cc1ccnc2c(NC(=O)c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cccc12,6.72,BLPUCTSDPCUHQQ-UHFFFAOYSA-N,,,,Cc1ccnc2c(NC(=O)c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)cccc12,
+[C][C][S][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][Ring2][Ring1][N],Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2,6.72,DNVXATUJJDPFDM-UHFFFAOYSA-N,49871817.0,"This molecule is an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound and a tert-butyl ester.",CHEMBL2132936,,361256.0
+[C][O][C][C][NH2+1][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1],COCC[NH2+]Cc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,6.72,UKKAXPVDQSQDFB-UHFFFAOYSA-O,,,,COCC[NH2+]Cc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,
+[O][=C][NH1][C][=N][C][C][Branch1][P][C][NH1+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][C][O][=C][S][C][Ring2][Ring1][Ring1][=Ring1][#C],O=c1[nH]cnc2c(C[NH+]3CC(O)C(O)C3CO)csc12,6.72,UZJHCHSHAYEOTK-UHFFFAOYSA-O,,,,O=c1[nH]cnc2c(C[NH+]3CC(O)C(O)C3CO)csc12,
+[O][=C][NH1][C][=N][C][C][Branch1][P][C][NH1+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][C][O][=C][S][C][Ring2][Ring1][Ring1][=Ring1][#C],O=c1[nH]cnc2c(C[NH+]3CC(O)C(O)C3CO)csc12,6.72,UZJHCHSHAYEOTK-UHFFFAOYSA-O,,,,O=c1[nH]cnc2c(C[NH+]3CC(O)C(O)C3CO)csc12,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=S][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring2][Ring1][=C][O][Ring2][Ring2][Ring1],O=C([O-])c1ccc(-c2ccc(C(=S)NCc3ccc(-c4ccnn4-c4ccc(Cl)c(Cl)c4)cc3)c(Cl)c2)o1,6.72,XXQKNGSPGDXDMG-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2ccc(C(=S)NCc3ccc(-c4ccnn4-c4ccc(Cl)c(Cl)c4)cc3)c(Cl)c2)o1,
+[O][=C][Branch1][C][O-1][C][C][=C][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][S][C][NH2+1][C][Branch1][C][S][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][Ring1][=C][Cl][C][=C][Ring2][Ring1][=Branch2][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring2][Ring2][=Branch1],O=C([O-])c1cc(-c2ccc(C[NH2+]C(S)c3ccc(-c4ccc(C(=O)[O-])o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1,6.72,JUVQFEUQSZERRL-UHFFFAOYSA-M,,,,O=C([O-])c1cc(-c2ccc(C[NH2+]C(S)c3ccc(-c4ccc(C(=O)[O-])o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1,
+[NH3+1][C][Branch2][Ring2][=C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CSC1c2ccccc2-c2ccccc2C1O)C(=O)NCC(=O)[O-])C(=O)[O-],6.72,JNNIZILNBMPOAC-UHFFFAOYSA-M,,,,[NH3+]C(CCC(=O)NC(CSC1c2ccccc2-c2ccccc2C1O)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch2][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C],CCC(CC)NC(=O)CC(C(=O)NCC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccc2ccccc2n1)C(C)O)C(C)(C)C,6.73,LUQGXGNLGWQNMB-UHFFFAOYSA-N,,,,CCC(CC)NC(=O)CC(C(=O)NCC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccc2ccccc2n1)C(C)O)C(C)(C)C,
+[C][=C][C][NH1+1][Branch1][C][C][C][C][C][C][C][C][O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][C][=C][C][Ring1][=N][=C][Ring1][P],C=CC[NH+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1,6.73,PPLTVWUUFGVURW-UHFFFAOYSA-O,,,,C=CC[NH+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1,
+[NH3+1][C][Branch2][Ring1][Ring1][C][C][=C][C][C][C][C][O][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch1][Ring1][O][C][=Branch1][C][=O][O-1],[NH3+]C(CC1=CCCCc2o[nH]c(=O)c21)C(=O)[O-],6.73,HJEPOXZLPHUVFE-UHFFFAOYSA-N,,,CHEMBL154235,,92929.0
+[C][C][Branch1][C][O][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(O)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O,6.73,CAQZWEUGKVJWQK-UHFFFAOYSA-O,,,,CC(O)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O,
+[N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=O)C(Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,6.73,ZSFPNCCMRAHJSA-UHFFFAOYSA-N,9547917.0,"cid is 9547917,compound_name is N-Benzoyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-YL]-L-phenylalaninamide,cid_paras is 9547917,Molecular_Weight is 548.6,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 10,Exact_Mass is 548.17295580,Monoisotopic_Mass is 548.17295580,Topological_Polar_Surface_Area is 173,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 992,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NC(=O)C(Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,
+[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][C][C][=C][C][=C][Branch1][P][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][S],Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)[O-])n2cccc2)cc1,6.73,QPJVYLQOALFBLJ-UHFFFAOYSA-M,,,,Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)[O-])n2cccc2)cc1,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][Branch1][S][C][C][NH3+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],CC(=O)c1cccc(C(SCC[NH3+])(c2ccccc2)c2ccccc2)c1,6.73,FYVIRCUVQLOZOS-UHFFFAOYSA-O,,,,CC(=O)c1cccc(C(SCC[NH3+])(c2ccccc2)c2ccccc2)c1,
+[C][C][C][Branch1][Ring1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][N][O],CCC(CC)C(NC(C)=O)C1C(NC(N)=[NH2+])CC(C(=O)[O-])C1O,6.73,XRQDFNLINLXZLB-UHFFFAOYSA-N,3465281.0,"cid is 3465281,compound_name is (1S,2S,3R,4R)-3-((S)-1-Acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid,cid_paras is 3465281,Molecular_Weight is 328.41,XLogP3 is 0,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 328.21105539,Monoisotopic_Mass is 328.21105539,Topological_Polar_Surface_Area is 151,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 460,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL455019,,
+[C][N][C][=N][C][=C][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Ring1][Branch2][C][=C][Ring1][N][NH1][Ring1][#C],CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1,6.73,MRAWGMPHZYODAJ-UHFFFAOYSA-O,,,,CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring1],NS(=O)(=O)OC1CCN(S(=O)(=O)C2OC(CO)C(O)C(O)C2O)C1,6.73,TWZVGIAZMOMKML-UHFFFAOYSA-N,,,,NS(=O)(=O)OC1CCN(S(=O)(=O)C2OC(CO)C(O)C(O)C2O)C1,
+[C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C],CC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,6.73,GFVIEZBZIUKYOG-UHFFFAOYSA-N,123336421.0,"cid is 123336421,compound_name is (2R,4S)-1-[(2S)-2-acetamido-3,3-dimethyl-butanoyl]-4-hydroxy-N-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide,cid_paras is 123336421,Molecular_Weight is 472.6,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 472.21442669,Monoisotopic_Mass is 472.21442669,Topological_Polar_Surface_Area is 140,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 720,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,
+[N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ccnc2c1ncn2C1OC(CO)C(O)C1O,6.74,NVUDDRWKCUAERS-UHFFFAOYSA-N,,,,Nc1ccnc2c1ncn2C1OC(CO)C(O)C1O,
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],Cc1ccc(NNC(=O)C(O)C([NH3+])CC2CCCCC2)cc1,6.74,IQMLIGOOOFEBAH-UHFFFAOYSA-O,,,,Cc1ccc(NNC(=O)C(O)C([NH3+])CC2CCCCC2)cc1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring2][NH2+1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring2][Ring2][=N][=O],NC(=[NH2+])NCCCC1NC(=O)C2CCCN2C(=O)C([NH2+]CO)CNC(=O)C=CC(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C1=O,6.74,ANFRZLQQICYKPB-UHFFFAOYSA-P,,,,NC(=[NH2+])NCCCC1NC(=O)C2CCCN2C(=O)C([NH2+]CO)CNC(=O)C=CC(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C1=O,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccccc1)C(=O)[O-],6.74,COLNVLDHVKWLRT-UHFFFAOYSA-N,994.0,This molecule is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.,CHEMBL25080,,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,6.74,BJJPNOGMLLUCER-UHFFFAOYSA-N,21871574.0,"cid is 21871574,compound_name is benzyl N-[1-[[1-[[3,4-dihydroxy-5-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate,cid_paras is 21871574,Molecular_Weight is 909.1,XLogP3 is 6.4,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 25,Exact_Mass is 908.46839226,Monoisotopic_Mass is 908.46839226,Topological_Polar_Surface_Area is 234,""Unit"":""Ų"",Heavy_Atom_Count is 66,Formal_Charge is 0,Complexity is 1400.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 8,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,6.74,BJJPNOGMLLUCER-UHFFFAOYSA-N,21871574.0,"cid is 21871574,compound_name is benzyl N-[1-[[1-[[3,4-dihydroxy-5-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate,cid_paras is 21871574,Molecular_Weight is 909.1,XLogP3 is 6.4,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 25,Exact_Mass is 908.46839226,Monoisotopic_Mass is 908.46839226,Topological_Polar_Surface_Area is 234,""Unit"":""Ų"",Heavy_Atom_Count is 66,Formal_Charge is 0,Complexity is 1400.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 8,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,
+[N][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][O][=O],Nc1ccc2c3c(cccc13)C(=O)NC2=O,6.74,SSMIFVHARFVINF-UHFFFAOYSA-N,1720.0,This molecule is a benzoisoquinoline and a dicarboximide.,CHEMBL338790,,
+[N][=C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][=C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][O][Ring1][#C][S][Ring2][Ring1][=Branch1],N=C1NC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1,6.74,BKUMVXIXUVYKDQ-UHFFFAOYSA-N,,,,N=C1NC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1,
+[O][=C][C][C][Branch2][Branch1][Branch2][C][=C][C][=C][Branch2][Ring2][N][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][=C][Ring2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring2][#Branch1],O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)C3=NC(CCc4ccccc4)CN3)cc2)S(=O)(=O)N1,6.74,LEUYMQLWZMGUTG-UHFFFAOYSA-N,,,,O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)C3=NC(CCc4ccccc4)CN3)cc2)S(=O)(=O)N1,
+[C][C][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring1][P],CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCCCC2)cc(N2CCCC2=O)c1,6.74,PVDHVIVUNLQJLY-UHFFFAOYSA-O,,,,CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCCCC2)cc(N2CCCC2=O)c1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][S][C][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],COc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O,6.74,UMMYTDJYDSTEMB-UHFFFAOYSA-N,6852165.0,"cid is 6852165,compound_name is 2-((9H-Purin-6-ylthio)methyl)-5-chloro-3-(2-methoxyphenyl)quinazolin-4(3H)-one,cid_paras is 6852165,Molecular_Weight is 450.9,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 450.0665726,Monoisotopic_Mass is 450.0665726,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 699,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1213083,,
+[NH3+1][C][C][C][C][C][Branch2][Ring1][Ring2][NH2+1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)N1CCCC1C(=O)[O-],6.74,RLAWWYSOJDYHDC-UHFFFAOYSA-N,11865407.0,"cid is 11865407,compound_name is (2S)-1-[(2S)-6-azaniumyl-2-[[(1S)-1-carboxylato-3-phenylpropyl]azaniumyl]hexanoyl]pyrrolidine-2-carboxylate,cid_paras is 11865407,Molecular_Weight is 405.5,XLogP3 is -1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 10,Exact_Mass is 405.22637110,Monoisotopic_Mass is 405.22637110,Topological_Polar_Surface_Area is 145,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 539,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Solid,Solubility is 97mg/mL",CHEMBL105890,,63576.0
+[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][=C][N][=C][Branch2][Ring2][Branch1][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][N][Ring2][Ring1][S],CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC(F)(F)F)nc1-2,6.74,JFOAJUGFHDCBJJ-UHFFFAOYSA-O,,,,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC(F)(F)F)nc1-2,
+[NH3+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1,6.74,CJHLRGCXPGIPCB-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1,
+[C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2],CCC([NH3+])C(=O)N1CCCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1,6.74,YHAMQFKGUUSJMU-UHFFFAOYSA-P,,,,CCC([NH3+])C(=O)N1CCCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1,
+[C][C][N+1][=C][Branch1][#Branch1][C][C][Branch1][C][C][=O][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][=C],CC[n+]1c(CC(C)=O)sc2ccc(O)cc21,6.74,SVPQXEYBGNCLOL-UHFFFAOYSA-O,,,,CC[n+]1c(CC(C)=O)sc2ccc(O)cc21,
+[C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch1],c1ccc(Cc2ccc(OCC[NH+]3CCCC3)cc2)cc1,6.74,JQTXWEHBUDESJC-UHFFFAOYSA-O,,,,c1ccc(Cc2ccc(OCC[NH+]3CCCC3)cc2)cc1,
+[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][=C][C][=N][Ring2][Ring1][N],CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,6.74,MLDQJTXFUGDVEO-UHFFFAOYSA-N,216239.0,"This molecule is an oral multi-kinase inhibitor that is used in the therapy of advanced renal cell, liver and thyroid cancer. This molecule has been associated with a low rate of transient elevations in serum aminotransferase levels during therapy that are generally mild and asymptomatic. This molecule has also been linked to rare instances of clinically apparent liver injury which can be severe and even fatal.",CHEMBL1336,,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1,6.74,GGPZCOONYBPZEW-UHFFFAOYSA-N,9797919.0,"CID is 9797919,compound_name is N-(4-Chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide,cid_paras is 9797919,Molecular_Weight is 337.8,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 337.0981898,Monoisotopic_Mass is 337.0981898,Topological_Polar_Surface_Area is 54,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 392.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL101683,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][C][C][O][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][#Branch1][Cl],NS(=O)(=O)c1cc(C(=O)CSc2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl,6.74,CPDWGRXCTGPNOE-UHFFFAOYSA-N,,,CHEMBL1232443,,228863.0
+[C][C][=C][NH1][C][=N][C][=N][C][Branch1][O][N][C][C][C][Branch1][C][NH3+1][C][Ring1][=Branch1][=C][Ring1][#C][Ring1][N],Cc1c[nH]c2ncnc(N3CCC([NH3+])C3)c12,6.74,SMTIKTZYKPWXQP-UHFFFAOYSA-O,,,,Cc1c[nH]c2ncnc(N3CCC([NH3+])C3)c12,
+[O][=C][Branch1][C][O-1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][S],O=C([O-])Cn1c(C(=O)[O-])cc2ccc3ccccc3c21,6.74,AKGLRHRNGGDMDM-UHFFFAOYSA-L,,,,O=C([O-])Cn1c(C(=O)[O-])cc2ccc3ccccc3c21,
+[C][C][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][C][Ring1][=N][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1],CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12,6.74,POSDSPVRJAJSEI-UHFFFAOYSA-N,,,,CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12,
+[C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CCC(=O)NCCCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)[O-],6.74,BPMXYPJVCGKRFQ-UHFFFAOYSA-Q,,,,CCC(=O)NCCCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[NH3+1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][S][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=N][Ring1][=Branch2][=C][Ring1][#C],[NH3+]CCNC(=O)c1ccnc(-c2cc(C(=O)[O-])ccn2)c1,6.74,RTGDPYNAIULBPL-UHFFFAOYSA-N,,,CHEMBL1615036,,315504.0
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][Branch2][S][N][C][=Branch1][C][=O][C][Branch2][Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)O)C(C)C)C(C)C)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],6.74,FXKPSYILVOGENQ-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)O)C(C)C)C(C)C)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][NH3+1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=N][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][N][=N][Ring1][S][C][=N][Ring2][Ring1][#Branch1],CS(=O)(=O)N(CC[NH3+])c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1,6.74,SZKRTTIHILIRKD-UHFFFAOYSA-O,,,,CS(=O)(=O)N(CC[NH3+])c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1,
+[C][C][=C][C][=C][C][S][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1],Cc1cccc2scc(Cn3c(=O)n(CCCC(=O)[O-])c4ccccc43)c12,6.74,WYBNXPWKJQJMLG-UHFFFAOYSA-M,,,,Cc1cccc2scc(Cn3c(=O)n(CCCC(=O)[O-])c4ccccc43)c12,
+[C][NH1+1][C][C][N][Branch2][Ring1][N][C][=N][C][Branch1][C][O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring1][#C][C][C][Ring2][Ring1][Branch1],C[NH+]1CCN(c2nc(O)c(Cc3ccc(Cl)c(Cl)c3)s2)CC1,6.74,IAVRRTBEFPLOSM-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2nc(O)c(Cc3ccc(Cl)c(Cl)c3)s2)CC1,
+[N][#C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][S][Cl][S][C][=C][Ring2][Ring1][=Branch2][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][=C],N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[NH+](Cc1ccc(O)cc1)C2,6.74,VSLIZFRORGVSOU-UHFFFAOYSA-O,,,,N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[NH+](Cc1ccc(O)cc1)C2,
+[O][=C][Branch1][P][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],O=C(c1csc(-c2ccsc2)n1)n1ccc2ccccc21,6.74,BJLRFJPLGKLBEM-UHFFFAOYSA-N,,,,O=C(c1csc(-c2ccsc2)n1)n1ccc2ccccc21,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch2][=Branch2][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CS)NC(=O)C(NC(=O)C[NH3+])C(C)O)C(C)C)C(C)O)C(C)C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],6.74,AUTQSHVVWWYATD-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CS)NC(=O)C(NC(=O)C[NH3+])C(C)O)C(C)C)C(C)O)C(C)C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)[O-],6.74,MNLRQHMNZILYPY-UHFFFAOYSA-M,16738680.0,This molecule is a N-acetylmuramate. It is a conjugate base of a N-acetyl-D-muramic acid.,,CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)[O-],
+[C][S][C][Branch2][Ring1][Ring1][C][C][C][C][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=NH2+1][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CSC(CCCC1C(=[NH2+])NC(=[NH2+])NC1=O)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,6.74,DNWHFEAXKVJCRA-UHFFFAOYSA-N,,,,CSC(CCCC1C(=[NH2+])NC(=[NH2+])NC1=O)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][N][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=N][Ring2][Ring1][=Branch1],CN(C)c1cc(-c2ccncc2)c(-c2cccc3ccccc23)nn1,6.74,GEAPHVHHVPDTKQ-UHFFFAOYSA-N,,,CHEMBL4646628,,669847.0
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring1][#C],CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1,6.74,RDKBQXPBHLCILS-UHFFFAOYSA-O,,,,CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1,
+[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=Branch1][C][=NH2+1][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2],CCOc1ccc(C(=O)Nc2ccc(F)c(C3(C)NC(=[NH2+])OCC3(F)F)c2)nc1,6.74,DWKGLYKXNUIYDM-UHFFFAOYSA-O,,,,CCOc1ccc(C(=O)Nc2ccc(F)c(C3(C)NC(=[NH2+])OCC3(F)F)c2)nc1,
+[O][=C][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O],O=C(CCCCCCC(=O)Nc1ccccc1)NO,6.74,WAEXFXRVDQXREF-UHFFFAOYSA-N,5311.0,"This molecule is an oral histone deacetylase inhibitor and antineoplastic agent that is approved for use in refractory or relapsed cutaneous T cell lymphoma. This molecule is associated with modest rate of minor serum enzyme elevations during therapy, but has not been linked to cases of clinically apparent liver injury.",CHEMBL98,,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCSC)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-],6.74,UJCFUAFDDXOWEO-UHFFFAOYSA-K,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCSC)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][N][=C][Ring1][P],CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)nc1,6.74,AUXZRHVPMQIECB-UHFFFAOYSA-N,,,CHEMBL3361065,,433744.0
+[O][=C][Branch2][Ring1][S][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1,6.75,YDCGVASFVACWKF-UHFFFAOYSA-N,,,,O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][N+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[N+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,6.75,FANYJTZOUNYXKT-UHFFFAOYSA-N,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[N+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=N][=O],Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,6.75,GOTYRUGSSMKFNF-UHFFFAOYSA-N,216326.0,"This molecule is a dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has a role as an angiogenesis inhibitor, an antineoplastic agent and an immunomodulator. It is a member of isoindoles, a dicarboximide, a member of piperidones and an aromatic amine.",CHEMBL848,,
+[N][C][=N][N+1][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][C][=C][Branch1][C][F][C][=C][Branch1][Branch1][N][C][C][O][C][Ring1][O][=C][Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][N],Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3cc(F)cc(NCCO)c3c2[nH]1,6.75,SIYPDLWPHQKVFU-UHFFFAOYSA-O,,,,Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3cc(F)cc(NCCO)c3c2[nH]1,
+[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][C][=Branch1][#C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][=N][=N][Ring2][Ring1][Branch1],Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1,6.76,NBDZLUOYAAVYHF-UHFFFAOYSA-N,,,CHEMBL121790,,
+[C][N][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O],CN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(-c2ccccn2)s1,6.76,LFGYSFPVLMPUPE-UHFFFAOYSA-N,,,,CN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(-c2ccccn2)s1,
+[O][=C][NH1][C][=N][C][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,6.76,IWKXDMQDITUYRK-UHFFFAOYSA-O,,,,O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][C][Ring1][=Branch2][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)CC1O)C(O)CCCCCCCCCCCCCCC,6.76,XFTWWKOPEFGPIP-UHFFFAOYSA-N,45273283.0,This molecule is a glycodohydroceramide having a 3-deoxy-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen.,,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)CC1O)C(O)CCCCCCCCCCCCCCC,
+[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O],CCCCS(=O)(=O)N(C)C1C(=N)N(Cc2ccccc2)C(=O)NC1=O,6.76,VKXMXSVCVMOTLA-UHFFFAOYSA-N,,,,CCCCS(=O)(=O)N(C)C1C(=N)N(Cc2ccccc2)C(=O)NC1=O,
+[C][O][C][=C][C][Branch2][Ring2][#Branch2][N][C][=N][C][=C][C][Branch2][Ring1][=N][N][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][P][=N][Ring2][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O][C],COc1cc(Nc2nccc(N3CCCC(C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC,6.76,BAQAWVMHTOQJCI-UHFFFAOYSA-N,,,,COc1cc(Nc2nccc(N3CCCC(C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC,
+[C][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][=C][NH1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Ring2][Branch1][#Branch2][=O],C=C1NC(=O)C(CC)NC(=O)CNC(=O)C(Cc2c[nH]c3cccc(OC)c23)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)C(C)NC(=O)CN(C)C1=O,6.76,OVJDNZFLEREPKG-UHFFFAOYSA-N,9940787.0,This molecule is a natural product found in Archangium gephyra with data available.,,C=C1NC(=O)C(CC)NC(=O)CNC(=O)C(Cc2c[nH]c3cccc(OC)c23)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)C(C)NC(=O)CN(C)C1=O,
+[C][C][=C][C][=C][C][Branch2][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][C],Cc1cccc(Oc2cc(S(=O)(=O)N3CCCC(n4cc(C)c(=O)[nH]c4=O)C3)ccc2C(=O)[O-])c1,6.76,HYOKWKXYBOKTDO-UHFFFAOYSA-M,,,,Cc1cccc(Oc2cc(S(=O)(=O)N3CCCC(n4cc(C)c(=O)[nH]c4=O)C3)ccc2C(=O)[O-])c1,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][S][C][=Branch1][C][=O][O-1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=N][Ring2][Ring2][Branch1],COc1ccc(-c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2cccc(C(N)=O)c2)n1,6.76,QOJVSMMGUMUYEI-UHFFFAOYSA-M,,,,COc1ccc(-c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2cccc(C(N)=O)c2)n1,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][Branch1][C][F][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][S][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][Ring2][Branch1][#C][=O],CC(C)CC1NC(=O)C(Cc2ccc(OC(F)(C(=O)[O-])C(=O)[O-])cc2)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)CSCC(C(N)=O)NC1=O,6.77,CLKIYDQHQSGCHS-UHFFFAOYSA-I,,,,CC(C)CC1NC(=O)C(Cc2ccc(OC(F)(C(=O)[O-])C(=O)[O-])cc2)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)CSCC(C(N)=O)NC1=O,
+[NH3+1][C][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],6.77,XUIIKFGFIJCVMT-UHFFFAOYSA-N,853.0,"This molecule is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.",CHEMBL42115,,21991.0
+[NH3+1][C][Branch1][#Branch2][C][C][=C][O][NH1][C][Ring1][Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1co[nH]c1=O)C(=O)[O-],6.77,ZKLGQYGPVBFAQQ-UHFFFAOYSA-N,,,CHEMBL317234,,61572.0
+[NH3+1][C][Branch1][#Branch2][C][C][=C][O][NH1][C][Ring1][Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1co[nH]c1=O)C(=O)[O-],6.77,ZKLGQYGPVBFAQQ-UHFFFAOYSA-N,,,CHEMBL317234,,61572.0
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring2][=Branch1][C][=C][C][Branch1][#C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch1][O][=N][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3O)nc2c1,6.77,XCOFROALSAFROV-UHFFFAOYSA-M,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3O)nc2c1,
+[C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][Ring2][Ring1][Ring2],Cc1cc(Br)c(O)c(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1,6.77,XKCHOMIJYLHXLI-UHFFFAOYSA-O,,,,Cc1cc(Br)c(O)c(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1,
+[C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][Ring2][Ring1][Ring2],Cc1cc(Br)c(O)c(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1,6.77,XKCHOMIJYLHXLI-UHFFFAOYSA-O,,,,Cc1cc(Br)c(O)c(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1,
+[O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][=Branch2][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],O=C([O-])Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12,6.77,INSBKYCYLCEBOD-UHFFFAOYSA-M,,,,O=C([O-])Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12,
+[C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][S][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][=C][Ring2][Ring1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O],CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(CCC(N)=O)c1)NS(C)(=O)=O,6.77,WDKAFFZDQOYIOQ-UHFFFAOYSA-L,,,,CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(CCC(N)=O)c1)NS(C)(=O)=O,
+[C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Branch1][Ring2][O][C][=N][C][Branch2][Ring1][C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][O][=C][Branch1][C][F][C][Branch1][S][N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=C][Ring2][Ring1][O][F][=C][Ring2][Ring2][Ring1],Cn1ccnc1-c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(N3CCCC(C(=O)[O-])C3)c2F)c1,6.77,PSJQZXADHMZXED-UHFFFAOYSA-N,4470792.0,"cid is 4470792,compound_name is 1-[2-(5-Carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]pyridin-4-yl]piperidine-3-carboxylic acid,cid_paras is 4470792,Molecular_Weight is 564.5,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 8,Exact_Mass is 564.19327428,Monoisotopic_Mass is 564.19327428,Topological_Polar_Surface_Area is 160,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 921,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cn1ccnc1-c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(N3CCCC(C(=O)[O-])C3)c2F)c1,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(C)C(=O)O,6.77,ZAUGCMMMSZGWIQ-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(C)C(=O)O,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][NH2+1][C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12,6.77,AUHWQSZMVMMRLM-UHFFFAOYSA-O,,,,O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12,
+[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,6.77,KTUFNOKKBVMGRW-UHFFFAOYSA-P,,,,Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][NH2+1][C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12,6.77,AUHWQSZMVMMRLM-UHFFFAOYSA-O,,,,O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12,
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][#Branch1],[NH3+]C1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,6.77,RZIDZIGAXXNODG-UHFFFAOYSA-O,,,,[NH3+]C1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,
+[C][C][Branch1][C][C][C][C][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][O],CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)O,6.77,KVWLUGOXEYMGLM-UHFFFAOYSA-Q,,,,CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)O,
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][NH1][Ring1][P],Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1,6.77,WUWDLXZGHZSWQZ-UHFFFAOYSA-N,5329098.0,"This molecule is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis modulating agent. It is a member of pyrroles, a member of oxindoles and an olefinic compound. It is functionally related to a 3-methyleneoxindole.",CHEMBL2002702,,
+[C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][O][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring2],COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1,6.77,KDOXKRDIRCHNDT-UHFFFAOYSA-M,,,,COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],6.77,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[NH3+1][C][Branch2][Ring1][=Branch2][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][C][C][Branch1][C][O][C][Ring1][#Branch1][O][Ring1][=N][C][=Branch1][C][=O][O-1],[NH3+]C(CC1(C(=O)[O-])CC2OCCC(O)C2O1)C(=O)[O-],6.77,KHYCZTHJICFSLU-UHFFFAOYSA-M,,,,[NH3+]C(CC1(C(=O)[O-])CC2OCCC(O)C2O1)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CO)CC(=O)[O-],6.77,PVWTUNXNGPHAOM-UHFFFAOYSA-L,,,,CCC(C)C(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CO)CC(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C],COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)NC(=[NH2+])N(C)C2=O)cc1C,6.77,HZIOSWLCMNAEBB-UHFFFAOYSA-O,,,,COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)NC(=[NH2+])N(C)C2=O)cc1C,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=N][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][P],NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1,6.77,DCTSAUVMCCOZNV-UHFFFAOYSA-N,,,CHEMBL1233722,,228907.0
+[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],CC(NC(=O)CCCCC([NH3+])C(=O)[O-])C(O)C(F)(F)F,6.77,GCYIIHHJPYOBBJ-UHFFFAOYSA-N,,,,CC(NC(=O)CCCCC([NH3+])C(=O)[O-])C(O)C(F)(F)F,
+[N][C][=N][N+1][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1],Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3ccccc3c2[nH]1,6.77,GPDFQUXFCMBYJK-UHFFFAOYSA-O,,,,Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3ccccc3c2[nH]1,
+[C][O][C][C][C][O][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][NH2+1][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch2][O][C],COCCCOc1cc(C(=O)N(CC2C[NH2+]CC2Cc2ccccc2)C(C)C)ccc1OC,6.77,PHCCFIGNVNPMML-UHFFFAOYSA-O,,,,COCCCOc1cc(C(=O)N(CC2C[NH2+]CC2Cc2ccccc2)C(C)C)ccc1OC,
+[O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12,6.77,SRNPMQHYWVKBAV-UHFFFAOYSA-N,,,CHEMBL222556,,139592.0
+[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][=N][Ring2][Ring1][S],CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc(=O)c3cnccc3[nH]2)=N1,6.77,DQYKHJYAOKSEPD-UHFFFAOYSA-N,,,,CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc(=O)c3cnccc3[nH]2)=N1,
+[C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][P][Ring1][N][O],CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O,6.77,SHIBSTMRCDJXLN-UHFFFAOYSA-N,608640.0,This molecule is a member of cardenolides.,,CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O,
+[C][C][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S],CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,6.78,QKFWYOZIIUVZRC-UHFFFAOYSA-N,,,CHEMBL493033,,175484.0
+[C][C][=C][C][=C][Branch2][Branch1][=Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring2][Branch1],Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)cc1,6.78,NTLVXUKPLVSAJT-UHFFFAOYSA-N,,,CHEMBL569943,,204377.0
+[NH3+1][C][Branch2][Ring1][#C][C][N][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][S][Ring1][#C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],[NH3+]C(CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1,6.78,XPPKIHZJFAAJLB-UHFFFAOYSA-O,,,,[NH3+]C(CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1,
+[C][=C][Branch1][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][C][C][C],C=C(C)C(O)C(CC(C)C)NC(=O)C(CCC(=O)N(C)C)NC(=O)C(NC(=O)CCCCC)C(C)C,6.78,KBKIHHNRHOTMRE-UHFFFAOYSA-N,,,,C=C(C)C(O)C(CC(C)C)NC(=O)C(CCC(=O)N(C)C)NC(=O)C(NC(=O)CCCCC)C(C)C,
+[C][C][N][C][C][N][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][P][=O],CCN1CCN(C(=O)NC(C(=O)NC(C=O)C2[NH2+]C(C(=O)[O-])C(C)(C)S2)c2ccccc2)C(=O)C1=O,6.78,CJYMHKMECTVNSA-UHFFFAOYSA-N,,,,CCN1CCN(C(=O)NC(C(=O)NC(C=O)C2[NH2+]C(C(=O)[O-])C(C)(C)S2)c2ccccc2)C(=O)C1=O,
+[NH3+1][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],[NH3+]C(CO)C(=O)[O-],6.79,MTCFGRXMJLQNBG-UHFFFAOYSA-N,6857552.0,"This molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of serine. It is a tautomer of a serine., This molecule is a natural product found in Populus tremula, Ardisia crenata, and other organisms with data available.",,[NH3+]C(CO)C(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][=C][C][C][C][Ring1][Ring1][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][C][F][C][Ring1][#Branch1][=C][Ring1][#Branch2][C][N][Ring2][Ring1][C][C][Ring2][Ring2][#Branch2][=O],CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)n3cc4cccc(F)c4c3)CN2C1=O,6.79,YUWURHBDLJOUAP-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)n3cc4cccc(F)c4c3)CN2C1=O,
+[C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,6.79,IDMGVRDNZFQORW-UHFFFAOYSA-N,,,,CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P],COC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1,6.79,BDADRHKVFGYIRW-UHFFFAOYSA-N,,,CHEMBL2431800,,393746.0
+[C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C],Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,6.79,JOOXLOJCABQBSG-UHFFFAOYSA-O,,,,Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,
+[F][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1,6.8,ROKOFZNQCIIJMI-UHFFFAOYSA-N,,,CHEMBL96741,,
+[O][=C][Branch1][C][O-1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],O=C([O-])CCCC(=O)Nc1ccc(C=Cc2ccccc2)cc1,6.8,FTXJWRRYLLRFMG-UHFFFAOYSA-M,,,,O=C([O-])CCCC(=O)Nc1ccc(C=Cc2ccccc2)cc1,
+[C][O][C][=C][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C][Branch1][C][F][F],COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,6.8,HJMQDJPMQIHLPB-UHFFFAOYSA-N,5723.0,"This molecule is a pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, a peripheral nervous system drug, an anti-asthmatic drug and a bronchodilator agent. It is an organofluorine compound and a pyridazinone.",CHEMBL313842,,
+[C][C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][=C][C][=Branch1][C][=O][O-1],CC(C=CC=C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)[O-],6.8,JMPZTWDLOGTBPM-UHFFFAOYSA-M,,,,CC(C=CC=C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)[O-],
+[C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring2][S][C][C][Branch1][C][C][O],CCCC(=O)NC(C)C(=O)NC(C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCC(O)N(C2=O)C(C(C)O)C(=O)NC(Cc2ccc(O)c(Cl)c2)C(=O)NC(C(C)C)C(=O)OC1C)C(C)O,6.8,HNWAYYCNIWZDCJ-UHFFFAOYSA-N,23586004.0,"cid is 23586004,compound_name is (2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-11-methyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide,cid_paras is 23586004,Molecular_Weight is 967.5,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 11,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 14,Exact_Mass is 966.4465265,Monoisotopic_Mass is 966.4465265,Topological_Polar_Surface_Area is 331,""Unit"":""Ų"",Heavy_Atom_Count is 67,Formal_Charge is 0,Complexity is 1790.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 12,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCC(=O)NC(C)C(=O)NC(C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCC(O)N(C2=O)C(C(C)O)C(=O)NC(Cc2ccc(O)c(Cl)c2)C(=O)NC(C(C)C)C(=O)OC1C)C(C)O,
+[C][=C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],6.8,VLSMHEGGTFMBBZ-UHFFFAOYSA-M,,,,C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring2][Ring1][=N],COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c(OC(C)C)c1,6.8,YRGSRFXZNYCJNK-UHFFFAOYSA-N,,,CHEMBL515487,,184181.0
+[C][C][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH1][C][=N][C][=C][N][=C][Ring1][S][Ring1][=Branch1],CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12,6.8,PRIGRJPRGZCFAS-UHFFFAOYSA-N,448912.0,This molecule is a member of quinomethanes.,CHEMBL75680,,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Ring1][=N][C],CCOC(=O)c1c(C)nn(-c2ccc(N)cc2)c1C,6.8,FIEYZIRYXYDMSK-UHFFFAOYSA-N,,,CHEMBL1230397,,
+[O][C][NH1+1][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],OC[NH+](O)CCCc1ccccc1,6.8,GELOPWXSYZDPJT-UHFFFAOYSA-O,,,,OC[NH+](O)CCCc1ccccc1,
+[C][C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring2][Ring1][#Branch1],Cc1cc(C2C(=O)Nc3ccc(Cl)cc3C2c2ccccc2)on1,6.8,VHOBRHXNMFNPJQ-UHFFFAOYSA-N,,,,Cc1cc(C2C(=O)Nc3ccc(Cl)cc3C2c2ccccc2)on1,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][N][C][C][C][NH2+1][C][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][S],Oc1ccccc1-c1nc(NC2CC[NH2+]C2)c2ccccc2n1,6.8,XVURFLCQTYKQLW-UHFFFAOYSA-O,,,,Oc1ccccc1-c1nc(NC2CC[NH2+]C2)c2ccccc2n1,
+[C][C][Branch2][Ring2][=N][O][C][C][=C][Branch2][Ring1][N][N][C][=N][C][=C][C][=C][Branch1][=N][O][C][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][Ring1][P][S][C][=Ring2][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(Oc1cc(-n2cnc3ccc(OC4CC[N+](C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,6.8,NUJNXYIEOBPXFB-UHFFFAOYSA-N,,,,CC(Oc1cc(-n2cnc3ccc(OC4CC[N+](C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,
+[N][=C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][Ring1][#C][C][=Branch1][C][=O][C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][S],N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)s3)CC2)CC1,6.8,UKVPZPACPGTUIO-UHFFFAOYSA-N,,,,N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)s3)CC2)CC1,
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][F],CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,6.8,YZDJQTHVDDOVHR-UHFFFAOYSA-N,24180719.0,"This molecule is a pyrrolopyridine that is vemurafenib in which the p-chlorophenyl group has been replaced by chlorine. It is a potent and selective inhibitor of the Raf kinase B-Raf(V600E). It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a pyrrolopyridine, a sulfonamide, a difluorobenzene, an organochlorine compound and an aromatic ketone.",CHEMBL1230020,,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O],NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CS)C(=O)O,6.8,XMYFUAPEZFFSSX-UHFFFAOYSA-Q,,,,NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CS)C(=O)O,
+[C][NH1+1][C][C][NH1+1][Branch2][Branch1][#Branch1][C][C][C][Branch2][Ring2][=N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][=C][Ring1][S][=C][C][Branch1][C][N][=N][C][=C][N][Ring2][Ring1][#Branch2][Ring1][#Branch1][C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2],C[NH+]1CC[NH+](C2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn34)C2)CC1,6.8,PDJARQSWGDDFHH-UHFFFAOYSA-P,,,,C[NH+]1CC[NH+](C2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn34)C2)CC1,
+[C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][NH2+1][Ring1][Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1],c1ccc(CNc2ccc(OCC3CCC[NH2+]3)cc2)cc1,6.8,HITMFLNAOQIZSN-UHFFFAOYSA-O,,,,c1ccc(CNc2ccc(OCC3CCC[NH2+]3)cc2)cc1,
+[C][=C][C][NH1+1][C][C][N][Branch2][Ring1][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1],C=CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1,6.8,DZCSIYOZJRMQKN-UHFFFAOYSA-O,,,,C=CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1,
+[O][=C][Branch1][C][O-1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][Branch1][C][O][C][N+1][=Branch1][C][=O][O-1],O=C([O-])C(Cc1ccccc1)CC(O)(O)C[N+](=O)[O-],6.8,CGGNZMVODZPHHK-UHFFFAOYSA-M,,,,O=C([O-])C(Cc1ccccc1)CC(O)(O)C[N+](=O)[O-],
+[C][C][C][C][C][=C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][C][O][C][Branch1][C][O][Branch1][O][C][Branch1][C][C][C][C][Ring1][Branch2][O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Branch1][C][Branch1][C][C][=C][C][C][C][C][Branch1][C][O][C][Branch1][Ring1][O][C][C][Ring1][=Branch2][C][Branch1][C][C][C][Branch1][C][O][C][C][Ring2][Branch1][Branch1][O],CCCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(O)C(=O)N2CCCCC2C(=O)OC(C(C)=CC2CCC(O)C(OC)C2)C(C)C(O)CC1O,6.8,ZMVGAYJLTUNTRG-UHFFFAOYSA-N,,,,CCCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(O)C(=O)N2CCCCC2C(=O)OC(C(C)=CC2CCC(O)C(OC)C2)C(C)C(O)CC1O,
+[N][C][=N][C][=C][C][Branch2][Ring1][#C][N][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2],Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1,6.8,IQDDLNJTLVXFQA-UHFFFAOYSA-N,,,CHEMBL590110,,206555.0
+[O][C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,6.8,FYGDTMLNYKFZSV-UHFFFAOYSA-N,871.0,This molecule is an oligosaccharide.,,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,
+[C][C][N][C][=C][C][Branch1][P][C][C][=C][C][=C][Branch1][C][N][NH1][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][=N][C][Branch1][C][N][=N][Ring1][P],CCNc1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1,6.8,RIXHCYHQTKRWDU-UHFFFAOYSA-N,,,CHEMBL1614771,,315476.0
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][S][C][C][Branch2][#Branch1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][Ring2][=Branch1][Branch1][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][S][C][Ring2][=Branch2][Ring1],CC([NH3+])C(=O)NC1CSCc2cc3cc(c2)CSCC(NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC1=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)[O-])CSC3,6.8,IULQGIBNOBBSIB-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC1CSCc2cc3cc(c2)CSCC(NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC1=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)[O-])CSC3,
+[NH3+1][C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1c(=O)n(Cc2ccsc2C(=O)[O-])c(=O)c2cscc21)C(=O)[O-],6.8,LSNSPQPOGKSTHQ-UHFFFAOYSA-M,,,,[NH3+]C(Cn1c(=O)n(Cc2ccsc2C(=O)[O-])c(=O)c2cscc21)C(=O)[O-],
+[C][C][=C][C][=C][Branch2][Branch1][=C][C][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring2][#Branch2],Cc1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1,6.8,OHMJOYZRJHYMAE-UHFFFAOYSA-N,,,,Cc1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1,
+[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][S][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O],COc1ccc(Br)cc1CC1SC(=O)N(Cc2ccc(C)cc2)C1=O,6.8,ZXDJBLQREASZJJ-UHFFFAOYSA-N,,,,COc1ccc(Br)cc1CC1SC(=O)N(Cc2ccc(C)cc2)C1=O,
+[C][S+1][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],C[S+](O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,6.8,KYGLHXZEPHFBSK-UHFFFAOYSA-N,,,,C[S+](O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CS)NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C(C)O,6.8,NTSUJQZOCNPUKN-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CS)NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C(C)O,
+[C][S][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CSCCC(NC(=O)CNC(=O)C([NH3+])C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,6.8,PFAFUTUQUQJVHT-UHFFFAOYSA-O,,,,CSCCC(NC(=O)CNC(=O)C([NH3+])C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,
+[O][=C][NH1][C][=C][Branch1][C][Br][C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Ring1][S][=Ring1][O],O=c1[nH]cc(Br)c2sc(-c3ccncc3)cc12,6.8,YFBJHINTWOTPAK-UHFFFAOYSA-N,,,CHEMBL1738952,,322930.0
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring2][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1],O=S(=O)([O-])OC1C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-],6.8,NBTMNFYXJYCQHQ-UHFFFAOYSA-H,,,,O=S(=O)([O-])OC1C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][C][N][C][=Branch1][C][=O][C][Branch2][#Branch1][Ring2][NH2+1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C([NH2+]CC(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(N)=O,6.8,AZLAQGOYJPVAOI-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C([NH2+]CC(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(N)=O,
+[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][Branch1][C][O][=C][C][C][C][C][C][Ring1][=Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][S],Cc1ccc(O)cc1N1C(O)=C2CCCCC2c2c(N)ncnc21,6.8,MCZCPHIBNSJXTD-UHFFFAOYSA-N,,,,Cc1ccc(O)cc1N1C(O)=C2CCCCC2c2c(N)ncnc21,
+[C][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch2],Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)[O-])cc1,6.8,JLEWSFZFGVKGLO-UHFFFAOYSA-M,,,,Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)[O-])cc1,
+[O][=C][Branch2][Ring1][Ring2][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=C][C][=C][N][=C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1],O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(NC3CCC(O)CC3)c3nccn3c2c1,6.8,MFJOWCFANZXQBU-UHFFFAOYSA-N,,,,O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(NC3CCC(O)CC3)c3nccn3c2c1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][=C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring2][=Branch2][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][O][C][Ring2][Ring2][=Branch2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,6.8,GVXWGQLSDZJHFY-UHFFFAOYSA-M,145944484.0,This molecule is a glucosamine oligosaccharide and a monocarboxylic acid anion.,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,
+[C][C][=Branch1][C][=O][O][C][C][O][C][Branch2][Branch1][O][O][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][O][N][=Ring1][O][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Branch1][C][O][C][Branch1][C][C][=O],CC(=O)OCC1OC(OCCCOc2cccc(OCc3cc(-c4ccc(Cl)s4)on3)c2NC(=O)C2CC[NH+](C(C)C)CC2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,6.8,GNVQZTIXGHEXLF-UHFFFAOYSA-O,,,,CC(=O)OCC1OC(OCCCOc2cccc(OCc3cc(-c4ccc(Cl)s4)on3)c2NC(=O)C2CC[NH+](C(C)C)CC2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][C][S][C][C][=C][C][S][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][C][Branch1][C][C][C],CCCCNC(=O)C(NC(=O)C(C)CC(O)C1CSCC=CCSCC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)N1)C(C)C,6.81,YFVXRNZNJJXEKV-UHFFFAOYSA-N,,,,CCCCNC(=O)C(NC(=O)C(C)CC(O)C1CSCC=CCSCC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)N1)C(C)C,
+[C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][P][=O],CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)CCc2ccc(Cl)s2)C1=O,6.81,IAUZEBLXCOCAFL-UHFFFAOYSA-N,10343728.0,"cid is 10343728,compound_name is 2-(5-Chloro-2-Thienyl)-N-{(3s)-1-[(1s)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}ethanesulfonamide,cid_paras is 10343728,Molecular_Weight is 450.0,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 449.0845909,Monoisotopic_Mass is 449.0845909,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 681,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)CCc2ccc(Cl)s2)C1=O,
+[N][C][=Branch1][C][=NH2+1][N][C][=C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][C][=C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])NC=CCC(NC(=O)C(CSCc1ccccc1)NC(=O)Cc1ccc(C2C=CCCC2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1,6.81,LPAHKBJPHGBMCM-UHFFFAOYSA-O,,,,NC(=[NH2+])NC=CCC(NC(=O)C(CSCc1ccccc1)NC(=O)Cc1ccc(C2C=CCCC2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1,
+[C][O][C][=C][C][=N][C][Branch1][#Branch2][N][C][C][C][N+1][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][N+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][O][C],COc1cc2nc(NCCC[N+](C)C)nc(NC3CC[N+](Cc4ccccc4)CC3)c2cc1OC,6.81,BHZKEGHDYPGOOK-UHFFFAOYSA-N,,,,COc1cc2nc(NCCC[N+](C)C)nc(NC3CC[N+](Cc4ccccc4)CC3)c2cc1OC,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=C][=O],Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,6.81,UVSMNLNDYGZFPF-UHFFFAOYSA-N,134780.0,"This molecule is an immunomodulatory and antineoplastic agent that is used in the therapy of multiple myeloma. This molecule, like the structurally related agents thalidomide and lenalidomide, is associated with a low rate of serum aminotransferase elevations during therapy and has been implicated in causing rare instances of clinically apparent liver injury which can be severe.",CHEMBL43452,,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],6.81,NRLZXYSDUWJAEX-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],
+[C][NH2+1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],C[NH2+]CCC=C1c2ccccc2CCc2ccccc21,6.81,PHVGLTMQBUFIQQ-UHFFFAOYSA-O,,,,C[NH2+]CCC=C1c2ccccc2CCc2ccccc21,
+[C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][Branch1][#Branch2][O][C][C][C][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=N][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1c(CC(N)=O)c2cc(OCCCC(=O)[O-])ccc2n1Cc1ccccc1,6.82,STENXUCYNKOBHJ-UHFFFAOYSA-M,,,,Cc1c(CC(N)=O)c2cc(OCCCC(=O)[O-])ccc2n1Cc1ccccc1,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OC1COC(O)C(O)C1O,6.82,SRBFZHDQGSBBOR-UHFFFAOYSA-N,229.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL14343,,
+[O][C][C][O][C][Branch2][Ring1][Ring1][O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],OC1COC(OC2Cn3ccnc3C(O)C2O)C(O)C1O,6.82,XFBMCAGSUXSLGT-UHFFFAOYSA-N,,,,OC1COC(OC2Cn3ccnc3C(O)C2O)C(O)C1O,
+[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O],Cc1onc(-c2ccccc2Cl)c1C(=O)NCB(O)O,6.82,LSXNXXCBOPILJR-UHFFFAOYSA-N,,,CHEMBL324688,,64762.0
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],6.82,PMHRVNPEDPEFOM-UHFFFAOYSA-I,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)[O-],6.82,IMAKMJCBYCSMHM-UHFFFAOYSA-O,,,,[NH3+]CCCCC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Branch1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring2][#Branch1][C],COc1cc(C)c(S(=O)(=O)NC(CC(=O)[O-])C(=O)NC(Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C,6.82,ZOXOKTJHZSUHRJ-UHFFFAOYSA-N,3518811.0,"cid is 3518811,compound_name is Mtr-DL-Asp-DL-Phe(4-amidino)-piperidide,cid_paras is 3518811,Molecular_Weight is 601.7,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 601.25701977,Monoisotopic_Mass is 601.25701977,Topological_Polar_Surface_Area is 200,""Unit"":""Ų"",Heavy_Atom_Count is 42,Formal_Charge is 0,Complexity is 1070,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc(C)c(S(=O)(=O)NC(CC(=O)[O-])C(=O)NC(Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=C([O-])Cc1cccc2ccccc12,6.82,PRPINYUDVPFIRX-UHFFFAOYSA-M,4583824.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of 1-naphthaleneacetic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-naphthaleneacetic acid.",,O=C([O-])Cc1cccc2ccccc12,
+[C][C][Branch1][C][C][C][Branch2][#Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C([NH3+])C(C)O)C(C)O)C(=O)[O-],6.82,ANVVAUZJKBEYSV-UHFFFAOYSA-M,,,,CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C([NH3+])C(C)O)C(C)O)C(=O)[O-],
+[O][C][=C][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1],Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1,6.82,JPSDMABQCFCGLC-UHFFFAOYSA-N,,,,Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][Ring2][C][C][NH3+1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][O][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)nc2c1,6.82,YYUZFCLHOQHMPT-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][Ring2][C][C][NH3+1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][O][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)nc2c1,6.82,YYUZFCLHOQHMPT-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)nc2c1,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=C][C][=C][C][Ring1][#C][=C][Ring1][=Branch2][Ring1][=Branch1],O=C1c2ccccc2-c2n[nH]c3cccc1c23,6.82,ACPOUJIDANTYHO-UHFFFAOYSA-N,8515.0,"This molecule is a member of the class of anthrapyrazoles that is anthra[1,9-cd]pyrazole substituted at position 6 by an oxo group. An inhibitor of c-Jun N-terminal kinase. It has a role as a c-Jun N-terminal kinase inhibitor, a geroprotector and an antineoplastic agent. It is an anthrapyrazole, a cyclic ketone and an aromatic ketone.",CHEMBL7064,,
+[NH3+1][C][Branch1][=N][C][N][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],6.82,ASNFTDCKZKHJSW-UHFFFAOYSA-N,6971145.0,This molecule is a natural product found in Apis cerana with data available.,,[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],
+[C][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCCCOC1OC(CO)C(O)C(O)C1O,6.82,BZANQLIRVMZFOS-UHFFFAOYSA-N,,,,CCCCOC1OC(CO)C(O)C(O)C1O,
+[C][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCCCOC1OC(CO)C(O)C(O)C1O,6.82,BZANQLIRVMZFOS-UHFFFAOYSA-N,,,,CCCCOC1OC(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][C][C][Ring2][Ring2][=Branch2],CC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)NC4CCC[NH2+]CC4NC(=O)c4ccncc4)cc3)c2)C1,6.82,AHKNXDNYSCVWET-UHFFFAOYSA-O,,,,CC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)NC4CCC[NH2+]CC4NC(=O)c4ccncc4)cc3)c2)C1,
+[C][C][C][C][=C][Branch2][Ring1][O][O][C][C][C][O][C][=C][C][=C][C][Branch1][N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring1][=N][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][O][C][Ring2][Ring1][#C][=Ring1][=Branch2],CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)[O-])c2)ccc2c(C(F)(F)F)noc12,6.82,TWVYNPULGKGJOS-UHFFFAOYSA-M,,,,CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)[O-])c2)ccc2c(C(F)(F)F)noc12,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][Ring2][Ring1][Ring2][S][Ring2][Ring1][=Branch2],CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)[O-])s2)s1,6.82,CMHHNHDPPWDNAH-UHFFFAOYSA-M,,,,CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)[O-])s2)s1,
+[O][=C][NH1][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][S],O=c1[nH]ccc2c(S(=O)(=O)N3CCC[NH2+]CC3)cccc12,6.82,ZAVGJDAFCZAWSZ-UHFFFAOYSA-O,,,,O=c1[nH]ccc2c(S(=O)(=O)N3CCC[NH2+]CC3)cccc12,
+[C][C][Branch1][C][NH3+1][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C],CC([NH3+])C1CCC(C(=O)Nc2ccncc2)CC1,6.82,IYOZTVGMEWJPKR-UHFFFAOYSA-O,,,,CC([NH3+])C1CCC(C(=O)Nc2ccncc2)CC1,
+[O][=C][Branch1][O][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,6.82,KPBNHDGDUADAGP-UHFFFAOYSA-N,6914657.0,This molecule is a member of benzamides and a N-acylpiperidine.,CHEMBL2131289,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)[O-],6.82,BMDJVXFMQPFPTC-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)[O-],
+[O][=C][NH1][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][NH1][Ring1][=N],O=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1,6.82,BMVNFJCUHHTZQU-UHFFFAOYSA-N,10389037.0,"cid is 10389037,compound_name is 4,5,6,7-tetrabromo-1H,3H-benzimidazol-2-one,cid_paras is 10389037,Molecular_Weight is 449.72,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 449.68596,Monoisotopic_Mass is 445.69006,Topological_Polar_Surface_Area is 41.1,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 240,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL221360,,139370.0
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,6.82,QAGYKUNXZHXKMR-UHFFFAOYSA-O,40467346.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir.,,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,
+[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][NH2+1][C][C][C][C][C][Branch1][#Branch2][NH2+1][C][C][C][C][C][NH2+1][Ring1][=Branch1][C][Ring1][=N][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],CC(C)(C)NS(=O)(=O)c1ccc(C2C[NH2+]C3CCCC([NH2+]C4CCCC[NH2+]4)C3C2)cc1,6.82,ZEPIICQKSQDIJG-UHFFFAOYSA-Q,,,,CC(C)(C)NS(=O)(=O)c1ccc(C2C[NH2+]C3CCCC([NH2+]C4CCCC[NH2+]4)C3C2)cc1,
+[O][=C][Branch1][C][O-1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N+1][=Branch1][C][=O][O-1],O=C([O-])C(Cc1ccccc1)C[N+](=O)[O-],6.82,GCXOTBPCUQHSAO-UHFFFAOYSA-M,,,,O=C([O-])C(Cc1ccccc1)C[N+](=O)[O-],
+[N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Ring1][P][=N][Ring2][Ring1][Branch1],Nc1ncc2cc(-c3ccccc3)c(N3CCCC3)nc2n1,6.82,ZGOFFKKMXJCJKU-UHFFFAOYSA-N,,,,Nc1ncc2cc(-c3ccccc3)c(N3CCCC3)nc2n1,
+[C][C][=Branch1][C][=S][N][C][C][Branch2][Ring2][P][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][S][C][Branch1][C][C][=N][C][Ring1][=Branch1][C][Ring1][N][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=S][C][Ring2][Ring1][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring2][Branch1][O],CC(=S)NC1C(OC2C(CO)OC(OC3C(CO)OC4SC(C)=NC4C3O)C(NC(C)=S)C2O)OC(CO)C(O)C1O,6.82,ZLZSVROEQPMSOY-UHFFFAOYSA-N,,,,CC(=S)NC1C(OC2C(CO)OC(OC3C(CO)OC4SC(C)=NC4C3O)C(NC(C)=S)C2O)OC(CO)C(O)C1O,
+[C][NH1+1][Branch1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring1][N][C][=C][Ring2][Ring1][C],C[NH+](C)CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1,6.82,RFSVVCBVIFWEMZ-UHFFFAOYSA-O,,,,C[NH+](C)CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1,
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,6.82,XUFXOAAUWZOOIT-UHFFFAOYSA-O,86583399.0,This molecule is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[C][C][=N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][NH1][Ring2][Ring1][Branch1],Cc1nc(-c2ccccc2Nc2ncnc3[nH]ccc23)n[nH]1,6.82,OKGCSZUKOGMZAL-UHFFFAOYSA-N,24798741.0,"cid is 24798741,compound_name is N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine,cid_paras is 24798741,Molecular_Weight is 291.31,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 291.12324344,Monoisotopic_Mass is 291.12324344,Topological_Polar_Surface_Area is 95.2,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 379.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL428963,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],6.82,GULIUBBXCYPDJU-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],
+[C][S+1][Branch1][C][O][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],C[S+](O)C1C([NH3+])C(O)C(O)C1O,6.82,APCDDZBBWHEGIX-UHFFFAOYSA-O,,,,C[S+](O)C1C([NH3+])C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring2][=Branch1][O][C][C][C][C][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][P][Cl][C][Branch1][C][Cl][=C][Ring2][Ring2][Ring1],O=C([O-])c1ccccc1Nc1cc(Cl)c(OCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)[O-])cc2Cl)c(Cl)c1,6.82,PVJQFPTYHVNSAO-UHFFFAOYSA-L,,,,O=C([O-])c1ccccc1Nc1cc(Cl)c(OCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)[O-])cc2Cl)c(Cl)c1,
+[C][C][Branch2][Ring1][Branch2][C][=C][C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][Branch1][C][C][C][=C][C][=Branch1][C][=O][O-1],CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)[O-],6.82,JLIDBLDQVAYHNE-UHFFFAOYSA-M,7251168.0,This molecule is an abscisic acid anion derived from (+)-abscisic acid. It is a 2-cis-abscisate and an apo carotenoid sesquiterpenoid. It is a conjugate base of a (+)-abscisic acid.,,CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][=Branch1][Ring2][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][Ring1][=N][N][Ring2][Ring1][Branch2][C][C][Branch1][C][O][C][N+1][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2][C][Ring2][Ring2][#Branch2],CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)n4cccc4)c3)nn2CC(O)C[N+]2CCC(C(C)(C)O)CC2)C1,6.82,YYDJMASJKNDVMC-UHFFFAOYSA-N,,,,CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)n4cccc4)c3)nn2CC(O)C[N+]2CCC(C(C)(C)O)CC2)C1,
+[C][O][C][=N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],COc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-],6.82,ZIQFGPRCONAHFK-UHFFFAOYSA-N,,,CHEMBL1233768,,228916.0
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],6.82,SWZUPEQPZWJDHL-UHFFFAOYSA-O,,,,CC(C)CC([NH3+])C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][C][Branch1][C][C][N][N][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch1],CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21,6.82,QFGDRGRJMYSRIW-UHFFFAOYSA-N,,,CHEMBL1231370,,
+[C][C][C][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][O][=C][C][=C][Ring2][Ring1][O][O],CCCN1C(=O)OCC1Cc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O,6.82,JYNDAPHZRSRSGI-UHFFFAOYSA-O,,,,CCCN1C(=O)OCC1Cc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1],NS(=O)(=O)c1ccco1,6.82,RHBMVXBGYGIDJN-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccco1,
+[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][=N][Ring2][Ring1][=Branch1],Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1,6.82,GMUOUKSISIODEJ-UHFFFAOYSA-N,,,CHEMBL2010997,,348134.0
+[C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O],COC(=O)C(CS)NC(=O)C(CO)NC(=O)C([NH3+])CO,6.82,LGDNYENYJAHJEM-UHFFFAOYSA-O,,,,COC(=O)C(CS)NC(=O)C(CO)NC(=O)C([NH3+])CO,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][Se][C][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][=C][C][C][C][C][Branch1][C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][Ring2][Branch1][#Branch2][=O],CCC(C)C(NC(=O)C(CC[Se]C)NC(C)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC1(C)CCCC=CCCCC(C)(C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC1=O,6.82,PZVVVVKLAMTWLG-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CC[Se]C)NC(C)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC1(C)CCCC=CCCCC(C)(C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CO)NC1=O,
+[O][=C][Branch2][Ring1][Branch1][C][C][NH2+1][C][C][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(C1C[NH2+]CC12CCCc1ccccc12)N1CCC(c2ccccc2)CC1c1ccccc1,6.82,MXPUWFOJTXJTTA-UHFFFAOYSA-O,,,,O=C(C1C[NH2+]CC12CCCc1ccccc12)N1CCC(c2ccccc2)CC1c1ccccc1,
+[NH3+1][C][C][C][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],[NH3+]CCCNc1nc(-c2ccccc2O)nc2ccccc12,6.82,VIQWLKJTZBWAFF-UHFFFAOYSA-O,,,,[NH3+]CCCNc1nc(-c2ccccc2O)nc2ccccc12,
+[C][C][O][C][=C][C][NH1][C][Branch2][Ring1][Ring2][C][NH1][N][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=N][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][F],CCOc1cc2[nH]c(-c3[nH]ncc3NC(=O)N(CC)CC)nc2cc1F,6.82,UJXIKUVGGQECLJ-UHFFFAOYSA-N,,,CHEMBL2017551,,349480.0
+[O][=C][Branch2][Ring1][Branch1][N][C][Branch1][N][C][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][C][=C][C][=C][Ring1][=Branch1][O],O=C(NC(CSCc1ccccn1)C(=O)[O-])c1ncccc1O,6.82,KMBXCWNZAPWGKZ-UHFFFAOYSA-M,,,,O=C(NC(CSCc1ccccn1)C(=O)[O-])c1ncccc1O,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)(C)c2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1,6.82,KCQAMDDVQXZDMS-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)(C)c2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1,
+[C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,6.82,IDMGVRDNZFQORW-UHFFFAOYSA-N,,,,CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,6.82,VXDWXTHZJXLXRX-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[NH3+1][C][C][C][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],[NH3+]CCCNc1nc(-c2ccccc2O)nc2ccccc12,6.82,VIQWLKJTZBWAFF-UHFFFAOYSA-O,,,,[NH3+]CCCNc1nc(-c2ccccc2O)nc2ccccc12,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][C][Ring1][#Branch1][=C][Ring1][O][=C][C][=C][Ring1][P][F][=C][C][=C][Ring2][Ring1][O][Ring2][Ring1][P],CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(-c4ccc5nc(N)ncc5c4)ccc3F)ccc21,6.82,CPSBEKUNRLHZKJ-UHFFFAOYSA-N,,,CHEMBL3099719,,399559.0
+[C][C][=C][Branch1][C][N][C][Branch2][Ring1][=N][N][=N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=C][C][Branch1][C][C][C][Ring2][Ring1][#Branch2][=O],CC1=C(N)C(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)=CC(C)C1=O,6.82,PGAXGVKYUSLYIJ-UHFFFAOYSA-N,,,,CC1=C(N)C(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)=CC(C)C1=O,
+[C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1+1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][P],CC(c1cccc2ccccc12)[NH+]1CCC(C(=O)NCc2cccc(F)c2)CC1,6.82,XJTWGMHOQKGBDO-UHFFFAOYSA-O,,,,CC(c1cccc2ccccc12)[NH+]1CCC(C(=O)NCc2cccc(F)c2)CC1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][S+1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])c1ccccc1[S+](O)Cc1ccccc1,6.82,HEOIKPHKHJVYII-UHFFFAOYSA-N,,,,O=C([O-])c1ccccc1[S+](O)Cc1ccccc1,
+[O][=C][N][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][NH1][C][=C][Ring1][P][O],O=c1nc(-c2ccc(-c3nnn[nH]3)cc2)[nH]cc1O,6.82,PZUKKDSOBAHLMG-UHFFFAOYSA-N,,,CHEMBL3335580,,
+[C][C][Branch1][C][C][S][C][Branch2][Ring1][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][Ring2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+]C1C(=O)NC(CO)Cc1ccccc1,6.83,USQYZVYUUXQZHL-UHFFFAOYSA-O,,,,CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+]C1C(=O)NC(CO)Cc1ccccc1,
+[C][C][=C][N][=C][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][P],Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12,6.83,AWDORCFLUJZUQS-UHFFFAOYSA-O,,,,Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12,
+[C][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C],Cc1c(-c2ccnc(Nc3ccc(N4CC[NH2+]CC4)cc3)n2)sc(=O)n1C,6.83,CGGMDMYBCWDOLZ-UHFFFAOYSA-O,,,,Cc1c(-c2ccnc(Nc3ccc(N4CC[NH2+]CC4)cc3)n2)sc(=O)n1C,
+[O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],O=C1NC(=O)c2ccccc2C1=O,6.83,YIOFGHHAURBGSJ-UHFFFAOYSA-N,,,CHEMBL206435,,124848.0
+[NH3+1][C][Branch1][=N][C][C][C][C][Br+3][Branch1][C][O-1][Branch1][C][O-1][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCCC[Br+3]([O-])([O-])[O-])C(=O)[O-],6.83,YRJGGMLQHIBYKS-UHFFFAOYSA-N,,,,[NH3+]C(CCCC[Br+3]([O-])([O-])[O-])C(=O)[O-],
+[F][C][=C][C][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P][=N][Ring2][Ring1][Branch2][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring2][Ring2],Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1,6.83,AHMHIFXJPSHHPH-UHFFFAOYSA-N,25222038.0,This molecule is a member of pyrimidines.,CHEMBL585951,,206060.0
+[C][=C][C][=C][Branch2][Ring2][Ring1][C][C][C][NH2+1][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],c1ccc(C2CC[NH2+]C3(CCN(c4ncnc5nc[nH]c45)CC3)C2)cc1,6.83,BBLBYIXSHRFYPM-UHFFFAOYSA-O,,,,c1ccc(C2CC[NH2+]C3(CCN(c4ncnc5nc[nH]c45)CC3)C2)cc1,
+[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][=Branch1][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][=N][C][=C][Ring2][Ring1][Branch1][C][#N][S][Ring2][Ring1][=N],CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1,6.83,UFUGKBGESCNADR-UHFFFAOYSA-N,,,CHEMBL2312191,,373976.0
+[C][C][NH1+1][C][C][NH1+1][Branch2][Branch1][=Branch1][C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][O][C][=C][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring2][Branch1],CC[NH+]1CC[NH+](Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1,6.83,SMPGEBOIKULBCT-UHFFFAOYSA-P,,,,CC[NH+]1CC[NH+](Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CS)C(=O)[O-])C(C)C,6.83,LMWGMLPYZXWNCM-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(CS)C(=O)[O-])C(C)C,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][N][C][=Branch1][C][=O][C][C][S][C][C][C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][Ring2][Ring1][Branch1],NC(=[NH2+])NCCCNC(=O)C1CSC2CCC(NS(=O)(=O)Cc3ccccc3)C(=O)N21,6.84,SOIIHESTBYNJRH-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCNC(=O)C1CSC2CCC(NS(=O)(=O)Cc3ccccc3)C(=O)N21,
+[O][=C][Branch2][Ring2][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CO)OCc1ccccc1,6.84,OACUXIVGLLCILS-UHFFFAOYSA-N,,,,O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CO)OCc1ccccc1,
+[NH3+1][C][C][C][C][NH1+1][Branch2][Ring1][P][C][C][=C][C][=C][NH1][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][O],[NH3+]CC1CC[NH+](Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1,6.84,KBIHHEGEALBUMT-UHFFFAOYSA-P,,,,[NH3+]CC1CC[NH+](Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][O][Ring1][O][NH1+1][C][C][C][C][Ring2][Ring1][Branch1][Ring1][Branch1],C[N+](C)(C)CCCN1C(=O)C2C(C1=O)C(c1ncc(-c3ccc(Cl)s3)o1)[NH+]1CCCC21,6.84,AYOZEWNCAPQIAE-UHFFFAOYSA-O,,,,C[N+](C)(C)CCCN1C(=O)C2C(C1=O)C(c1ncc(-c3ccc(Cl)s3)o1)[NH+]1CCCC21,
+[N][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][Branch1][Ring2][C][C][F][C][N][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][Ring1],Nc1nccc(-c2cc3c([nH]2)C(CCF)CNC3=O)n1,6.84,LCBAQTCTQXHTJG-UHFFFAOYSA-N,23582592.0,"cid is 23582592,compound_name is 4H-Pyrrolo[3,2-c]pyridin-4-one, 2-(2-amino-4-pyrimidinyl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-, (7S)-,cid_paras is 23582592,Molecular_Weight is 275.28,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 275.11823825,Monoisotopic_Mass is 275.11823825,Topological_Polar_Surface_Area is 96.7,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 369.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL443669,,183101.0
+[C][C][Branch1][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][NH3+1][C][Branch1][C][C][Branch1][C][C][C],CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C,6.84,LMIQCBIEAHJAMZ-UHFFFAOYSA-O,,,,CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C,
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][O][C][=C][N][=C][Branch2][Ring1][Branch2][C][O][C][=N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][N][=C][Ring1][N][N][C][=C][Ring2][Ring1][Branch1][O][C][C][=C][Ring2][Ring1][#C],COc1ccc(COc2cnc(COc3nc(-c4cnn(C)c4)cnc3N)cc2OC)cc1,6.84,FYNJLBSSIPLISK-UHFFFAOYSA-N,,,CHEMBL1087662,,215218.0
+[O][=C][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][N+1][Ring2][Ring1][Ring2][=O],O=C1Nc2ccc(S(=O)(=O)c3ccccc3)cc2C(=O)[N+]1=O,6.84,YKWAQHARFNLDIT-UHFFFAOYSA-O,,,,O=C1Nc2ccc(S(=O)(=O)c3ccccc3)cc2C(=O)[N+]1=O,
+[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C][=N][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][#C],Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,6.84,TVZGACDUOSZQKY-UHFFFAOYSA-L,,,,Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,
+[N][#C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P],N#Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1,6.84,VDQXIGZGRYCKAE-UHFFFAOYSA-N,,,CHEMBL2431802,,393748.0
+[C][NH1+1][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P][C][C][Ring2][Ring1][=Branch2],C[NH+]1CCN(C(=O)c2ccc(-c3cc(=O)c4ccccc4o3)cc2)CC1,6.84,GCCLEHACQGEQIL-UHFFFAOYSA-O,,,,C[NH+]1CCN(C(=O)c2ccc(-c3cc(=O)c4ccccc4o3)cc2)CC1,
+[C][N][C][=N][C][=C][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Ring1][Branch2][C][=C][Ring1][N][NH1][Ring1][#C],CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1,6.84,MRAWGMPHZYODAJ-UHFFFAOYSA-O,,,,CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OC1COC(O)C(O)C1O,6.85,SRBFZHDQGSBBOR-UHFFFAOYSA-N,229.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL14343,,
+[C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],CC(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1,6.85,XAJBYSREBDCYAJ-UHFFFAOYSA-N,,,,CC(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1,
+[C][C][O][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch2][Ring2][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][N][Ring1][P][C][C][C][Ring2][Ring1][Branch2],CCOC(=O)CON=C(c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1,6.85,RNOYCNIZOAIUSV-UHFFFAOYSA-O,149155123.0,"cid is 149155123,compound_name is [amino-[4-[[5-[1-[(E)-N-(2-ethoxy-2-oxoethoxy)-C-pyridin-2-ylcarbonimidoyl]cyclopropyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]azanium,cid_paras is 149155123,Molecular_Weight is 526.6,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 12,Exact_Mass is 526.25666291,Monoisotopic_Mass is 526.25666291,Topological_Polar_Surface_Area is 142,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 1,Complexity is 881.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCOC(=O)CON=C(c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1,
+[C][=C][C][NH1+1][Branch1][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][P][C][=N][S][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring1][S],C=CC[NH+](C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1,6.85,ZHDHSBKTLRLUCQ-UHFFFAOYSA-O,,,,C=CC[NH+](C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1,
+[C][C][=C][C][Branch2][Ring2][#Branch1][S][C][=C][Branch1][C][O][C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][O][C][Ring2][Ring1][Branch1][=O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][P][N],Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N,6.85,ZEBFKFGJWHOOST-UHFFFAOYSA-N,,,,Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N,
+[C][O][C][=Branch1][C][=O][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][S][NH1+1][Ring1][Branch1][C],COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C,6.85,ZPUCINDJVBIVPJ-UHFFFAOYSA-O,3518588.0,"cid is 3518588,compound_name is Methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate,cid_paras is 3518588,Molecular_Weight is 304.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 304.15488318,Monoisotopic_Mass is 304.15488318,Topological_Polar_Surface_Area is 57,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 1,Complexity is 432,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C,
+[C][NH1+1][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],C[NH+]1C2CCC1C(C(=O)[O-])C(OC(=O)c1ccccc1)C2,6.85,GVGYEFKIHJTNQZ-UHFFFAOYSA-N,,,CHEMBL1671895,,
+[C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],CCOc1cc(OC)ccc1C1=NC(c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1C(=O)N1CC[NH+](CCO)CC1,6.85,PVRYEWOXWGDQHA-UHFFFAOYSA-O,,,,CCOc1cc(OC)ccc1C1=NC(c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1C(=O)N1CC[NH+](CCO)CC1,
+[C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][O],CCCCCCCCCCCC[N+](C)(C)O,6.85,NVVIPTJXAPYCCX-UHFFFAOYSA-N,,,,CCCCCCCCCCCC[N+](C)(C)O,
+[N][C][=N][NH1][C][=N][N][=C][Branch2][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N+1][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],Nc1n[nH]c2nnc(-c3c(-c4ccccc4)[nH][n+]4ccccc34)cc12,6.85,KMFVBKBCJHHGOO-UHFFFAOYSA-O,,,,Nc1n[nH]c2nnc(-c3c(-c4ccccc4)[nH][n+]4ccccc34)cc12,
+[C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring1][#C],C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,6.85,UYJZZVDLGDDTCL-UHFFFAOYSA-O,51371510.0,This molecule is a tertiary ammonium ion obtained by protonation of the tertiary amino group of PJ34. It is the major species at pH 7.3. It is a conjugate acid of a PJ34.,,C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,
+[NH3+1][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1],[NH3+]C(CS)C(=O)[O-],6.85,XUJNEKJLAYXESH-UHFFFAOYSA-N,594.0,"This molecule is a sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has a role as a fundamental metabolite. It is an alpha-amino acid, a polar amino acid and a sulfur-containing amino acid. It contains a sulfanylmethyl group. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion.",CHEMBL54943,,28138.0
+[C][C][O][C][N][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N][C][=C][C][=N][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][=C],CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2O)n1,6.85,ZSOXFJURLPCSOO-UHFFFAOYSA-N,,,CHEMBL371491,,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],O=S(=O)([O-])CCC[NH+]1CCOCC1,6.85,DVLFYONBTKHTER-UHFFFAOYSA-N,70807.0,"This molecule is a Good's buffer substance, pKa = 7.2 at 20 ℃. It is a member of morpholines, a MOPS and an organosulfonic acid. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholiniumyl)propanesulfonate.",CHEMBL1234443,,
+[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch2],CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)[O-])cc3)ccc21,6.85,MUTNCGKQJGXKEM-UHFFFAOYSA-M,21748954.0,"cid is 21748954,compound_name is 4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate,cid_paras is 21748954,Molecular_Weight is 350.4,XLogP3 is 6.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 350.17561863,Monoisotopic_Mass is 350.17561863,Topological_Polar_Surface_Area is 69.2,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is -1,Complexity is 540.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)[O-])cc3)ccc21,
+[C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][#Branch2][N][Branch1][Ring2][C][C][#N][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][=C][=N][C][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][S],Cc1ccc(Cl)c(N(CC#N)c2cc(Nc3ccc(OCC(O)C[NH+](C)C)cc3)ncn2)c1,6.85,FIRZNFNHYVXQPP-UHFFFAOYSA-O,,,,Cc1ccc(Cl)c(N(CC#N)c2cc(Nc3ccc(OCC(O)C[NH+](C)C)cc3)ncn2)c1,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=N][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=C][Ring1][=N],CNC(=O)c1ccc(Nc2ncc(Br)s2)cc1,6.85,IMMYNZJEOGNQTM-UHFFFAOYSA-N,,,,CNC(=O)c1ccc(Nc2ncc(Br)s2)cc1,
+[O][=C][Branch2][Ring1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1cn[nH]c1C(=O)Nc1ccc(F)cc1)c1ccccc1,6.85,ZMWYSLJBNJUCRK-UHFFFAOYSA-N,,,CHEMBL463580,,
+[O][=C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][NH1][N][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],O=C(NC1CC[NH2+]CC1)c1[nH]ncc1NC(=O)c1c(F)cccc1F,6.85,CXBHMSHVCKEEGW-UHFFFAOYSA-O,,,,O=C(NC1CC[NH2+]CC1)c1[nH]ncc1NC(=O)c1c(F)cccc1F,
+[O][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Cl][NH1][C][=N][C][=N][N][Ring1][P][Ring1][Branch1],O=c1c(Cc2ccccc2)c(Cl)[nH]c2ncnn12,6.85,MQEBPOLOTAZMKF-UHFFFAOYSA-N,,,,O=c1c(Cc2ccccc2)c(Cl)[nH]c2ncnn12,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)[O-])C(C)C,6.85,ZEPUWCVHQDFKGO-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)[O-])C(C)C,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][#Branch2][S][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][Cl][=C][Ring1][=C][C][Branch1][Ring1][C][#N][=C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C][C][C][NH1+1][Branch1][C][C][C][C][O],COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCC[NH+](C)CCO,6.85,QEMHSTOIAUCOQF-UHFFFAOYSA-O,,,,COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCC[NH+](C)CCO,
+[C][#C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch2],C#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(=O)[O-])cc1,6.85,IXLSBFVWJAKTQZ-UHFFFAOYSA-M,,,,C#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(=O)[O-])cc1,
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=C][N][C][C][C][C][C][Ring1][Branch1][NH1+1][Branch1][C][C][C][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCCC3[NH+](C)C)n2)cc1,6.85,CAUFYHKGKDJMQG-UHFFFAOYSA-O,,,,CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCCC3[NH+](C)C)n2)cc1,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][=Branch2][C][O][C][Branch1][C][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][=Branch1][=C][O],CC(=O)NC1C(OC(C)C(NC(=O)C[NH3+])C(=O)NC(CCCC[NH3+])C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-])OC(CO)C(O)C1O,6.85,IEJXGUCQIQEEHG-UHFFFAOYSA-M,,,,CC(=O)NC1C(OC(C)C(NC(=O)C[NH3+])C(=O)NC(CCCC[NH3+])C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-])OC(CO)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][Branch1][=N][C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1],O=C([O-])C1(O)C=C(C=CCOc2ccccc2)C(O)C(O)C1,6.85,OUFLJSBPPAJUAL-UHFFFAOYSA-M,,,,O=C([O-])C1(O)C=C(C=CCOc2ccccc2)C(O)C(O)C1,
+[C][C][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][Branch1][C][C][C],CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C,6.85,XJLATMLVMSFZBN-UHFFFAOYSA-N,,,CHEMBL67311,,36076.0
+[C][O][C][=C][C][=C][Branch2][=Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][S][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Branch1][Ring2],COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(CO)o4)ccc3N(Cc3cncn3C)CC2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1,6.85,NGJDIKOJIGLAQE-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(CO)o4)ccc3N(Cc3cncn3C)CC2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][O][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch2][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O,6.85,XWXUQZZQBACWQT-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O)C(C)O,
+[C][NH2+1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Ring2][Ring2][=Branch2][=O][C][=C][C][=Branch1][#Branch2][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Cl][O][C][=C][C][Ring2][Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][N+1][Branch1][C][C][C][N][C][Ring2][Branch1][#Branch2][=O],C[NH2+]C1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1ccc(O)cc1C(C(=O)NCCC[N+](C)C)NC3=O,6.85,ACKROYXCZFZVJJ-UHFFFAOYSA-O,,,,C[NH2+]C1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1ccc(O)cc1C(C(=O)NCCC[N+](C)C)NC3=O,
+[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][Ring2][C][C][=S][S][Ring1][Branch2],O=C(Cc1ccccc1)Nc1nnc(CC=S)s1,6.85,ISVYATVEHTXMJE-UHFFFAOYSA-N,,,,O=C(Cc1ccccc1)Nc1nnc(CC=S)s1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C([NH3+])C(C)O)C(C)C)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-],6.85,LHYITJAQGGWWCG-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(NC(=O)C([NH3+])C(C)O)C(C)C)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Branch2][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Ring1][C][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][=C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][N][Ring1][=N][C][Ring2][Ring1][#Branch2][O][=C][Ring2][Ring2][Ring1],CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c4c(c3)C3(CCC(F)(F)CC3)CN4)C2O)c1,6.85,YSVPVGYQIWTLEZ-UHFFFAOYSA-O,,,,CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c4c(c3)C3(CCC(F)(F)CC3)CN4)C2O)c1,
+[N][#C][C][=C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P][NH1][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1,6.85,GAHCTGQCJXQYNK-UHFFFAOYSA-N,,,CHEMBL2071607,,357704.0
+[C][C][C][C][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][C][=NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)[NH2+]CC(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCCNC(C)=[NH2+])C(C)C)C(=O)[O-],6.85,HGNVQYYNOCAPCH-UHFFFAOYSA-O,,,,CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)[NH2+]CC(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCCNC(C)=[NH2+])C(C)C)C(=O)[O-],
+[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],O=c1cc(-c2ccccc2)oc2ccccc12,6.85,VHBFFQKBGNRLFZ-UHFFFAOYSA-N,10680.0,This molecule is the simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. It has a role as a metabolite and a nematicide.,CHEMBL275638,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1],CN(C)c1ccc(C(c2ccc(O)cc2)c2ccc(N(C)C)cc2)cc1,6.85,ZTXGOUSDKAXJJB-UHFFFAOYSA-N,221110.0,These molecules is a tertiary amino compound in which the para positions of the three phenyl rings in triphenylmethane are substituted with two dimethylamino groups and one hydroxy group. It is a member of phenols and a tertiary amino compound. It derives from a hydride of a triphenylmethane.,,CN(C)c1ccc(C(c2ccc(O)cc2)c2ccc(N(C)C)cc2)cc1,
+[N][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=C][C][Ring1][#C],NC(=O)C1=CN(C2OC(CO)C(O)C2O)C=CC1,6.85,MAKBMGXNXXXBFE-UHFFFAOYSA-N,,,,NC(=O)C1=CN(C2OC(CO)C(O)C2O)C=CC1,
+[O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][=C][Ring1][Ring1][C][C][Ring1][O],O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2C=C2)CC1,6.85,HOIZONYQYBYSTH-UHFFFAOYSA-N,,,,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2C=C2)CC1,
+[C][=C][C][C][N][Branch2][Ring1][Ring2][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][C][C][Ring2][Ring1][#Branch1][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],C=CC1CN(CCOc2ccc(OC)c(OC)c2)C(=O)C2CCCC1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1,6.85,QCGNDXBPOLEVNS-UHFFFAOYSA-N,,,,C=CC1CN(CCOc2ccc(OC)c(OC)c2)C(=O)C2CCCC1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1,
+[C][C][=C][C][Branch2][Ring1][=C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][#Branch2][=N][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][F],Cc1cc(-c2csc(Nc3ccc(C(=O)[O-])c(O)c3)n2)ccc1F,6.86,LKZZDHKJFDTYCH-UHFFFAOYSA-M,,,,Cc1cc(-c2csc(Nc3ccc(C(=O)[O-])c(O)c3)n2)ccc1F,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N+1][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C[N+](C)(Cc1ccccc1)NC(=O)c1ccccc1,6.86,KTCIZECZUWZDHY-UHFFFAOYSA-O,,,,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C[N+](C)(Cc1ccccc1)NC(=O)c1ccccc1,
+[O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch2],O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,6.86,MPQWYPLPWGUMJE-UHFFFAOYSA-N,,,CHEMBL1311135,,238103.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][N][NH2+1][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],CC(C)CC([NH2+]C(CCNC(=O)OCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1,6.87,XQSMAYNMHYYWCR-UHFFFAOYSA-O,,,,CC(C)CC([NH2+]C(CCNC(=O)OCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1,
+[C][C][C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-],6.87,NSVRMTAVPRPAFH-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][C][C][N+1][Branch1][#Branch1][C][C][C][C][C][NH3+1][C][C][Ring1][N][N][=C][Branch1][#Branch2][N][C][C][C][N+1][Branch1][C][C][C][N][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O][C][C][C][C][C][NH3+1],COc1cc2c(NC3CC[N+](CCCCC[NH3+])CC3)nc(NCCC[N+](C)C)nc2cc1OCCCCC[NH3+],6.87,VNDZZJWDEDBUOR-UHFFFAOYSA-P,,,,COc1cc2c(NC3CC[N+](CCCCC[NH3+])CC3)nc(NCCC[N+](C)C)nc2cc1OCCCCC[NH3+],
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=N][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][O][C][=C][Ring2][Ring1][C][Br],COc1ccc(Cc2nc(O)c(O)c(C(=O)[O-])n2)cc1Br,6.87,LQQYBZYFFRDXNT-UHFFFAOYSA-M,,,,COc1ccc(Cc2nc(O)c(O)c(C(=O)[O-])n2)cc1Br,
+[C][O][C][=C][C][=C][Branch1][P][N][=C][Branch1][C][S][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C],COc1ccc(N=C(S)NCCCn2ccnc2)cc1OC,6.87,FZQXMGLQANXZRP-UHFFFAOYSA-N,6539196.0,"cid is 6539196,compound_name is 1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea,cid_paras is 6539196,Molecular_Weight is 320.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 320.13069707,Monoisotopic_Mass is 320.13069707,Topological_Polar_Surface_Area is 92.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 346,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL201747,,122688.0
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=N][C][C][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2],NC(=[NH2+])c1cccc(-c2cccc(C(CCCNc3ccncc3)C(=O)[O-])c2)c1,6.88,FJEAIYBDDQAFGU-UHFFFAOYSA-N,,,,NC(=[NH2+])c1cccc(-c2cccc(C(CCCNc3ccncc3)C(=O)[O-])c2)c1,
+[NH3+1][C][C][C][C][C][Branch2][Ring1][Ring2][NH2+1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)N1CC=CC1C(=O)[O-],6.88,CZUHIGCKPAIESK-UHFFFAOYSA-N,,,,[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)N1CC=CC1C(=O)[O-],
+[O][=C][Branch2][Ring1][O][N][C][C][=C][C][O][C][Branch1][#Branch2][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][=N][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][C][O][=C][Ring1][#Branch2][O],O=C(NCC=CC1OC(Sc2ccncc2)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,6.88,XRZIENNFYKGKSZ-UHFFFAOYSA-N,,,,O=C(NCC=CC1OC(Sc2ccncc2)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,
+[C][C][C][C][C][C][=C][C][C][=C][C][=C][C][=C][C][C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1],CCCCCC=CCC=CC=CC=CCC(O)CCCC(=O)[O-],6.88,DVGDBDLZYCUGNU-UHFFFAOYSA-M,,,,CCCCCC=CCC=CC=CC=CCC(O)CCCC(=O)[O-],
+[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][#Branch2][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][C][Branch1][P][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][=C][Ring1][S][=N][C][=C][Ring2][Ring1][#Branch1][C][#N][S][Ring2][Ring1][#C],CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1,6.88,DZHBFQMOLIUZMP-UHFFFAOYSA-N,,,CHEMBL2348651,,382231.0
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],CCc1ccccc1NC(=O)CSc1nc2cccnc2[nH]1,6.88,LGTSSAOGGPBTGN-UHFFFAOYSA-N,,,CHEMBL4800372,,
+[C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][O][C][C][Branch1][C][C][C][Branch2][Ring2][=Branch1][C][Branch1][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][#Branch2][C][C][=C][N][Branch1][C][C][C][=O][O][C][O][Ring2][Ring1][=C][C][=C][Ring2][Ring2][Ring2],COc1ccc(C2OCC(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)O2)cc1,6.88,HREABXNVUBFHOV-UHFFFAOYSA-N,,,,COc1ccc(C2OCC(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)O2)cc1,
+[C][C][=C][C][Branch2][Ring1][Branch2][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][=N][Ring1][#Branch1][=C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][#C][Ring1][=C],Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)cc2ccc(OCc3ccccc3)nc12,6.88,QJSJMPRJBAGLJO-UHFFFAOYSA-N,,,,Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)cc2ccc(OCc3ccccc3)nc12,
+[C][C][=Branch1][C][=O][N][C][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][=Branch1][C][NH1+1][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][Branch1][C][O][C][Ring2][Ring1][N][O],CC(=O)NCCCCNc1ncnc2c1ncn2C1OC(C[NH+](CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)C(O)C1O,6.88,UMDWALJSYFZDHM-UHFFFAOYSA-O,,,,CC(=O)NCCCCNc1ncnc2c1ncn2C1OC(C[NH+](CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)C(O)C1O,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCC[NH3+])C(=O)[O-],6.89,FGMHXLULNHTPID-UHFFFAOYSA-P,,,,[NH3+]CCCCC([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[O][C][C][NH2+1][C][C][C][Ring1][=Branch1][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OC1C[NH2+]CCC1OC1OCC(O)C(O)C1O,6.89,PUJTYTFSMIAUAX-UHFFFAOYSA-O,,,,OC1C[NH2+]CCC1OC1OCC(O)C(O)C1O,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)[O-],6.89,YUTZYVTZDVZBJJ-UHFFFAOYSA-P,,,,[NH3+]CCCCC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][C][C][C][C][Branch1][Ring1][C][=O][C][C][C][C][C][Ring1][Branch1][O],NC(=[NH2+])CCCCC(C=O)C1CCCC1O,6.89,FCDJKFJACUMSOZ-UHFFFAOYSA-O,,,,NC(=[NH2+])CCCCC(C=O)C1CCCC1O,
+[N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring2][Ring2],Nc1nc2c(s1)CC(NC(=O)C1CCCN1C(=O)C(CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)CC2,6.89,NDUXGCVVZVFTSJ-UHFFFAOYSA-N,101353041.0,"cid is 101353041,compound_name is (2S)-N-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]pyrrolidine-2-carboxamide,cid_paras is 101353041,Molecular_Weight is 573.8,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 573.24434709,Monoisotopic_Mass is 573.24434709,Topological_Polar_Surface_Area is 171,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 948.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1nc2c(s1)CC(NC(=O)C1CCCN1C(=O)C(CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)CC2,
+[O][=C][N][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],O=C1NCC(CO)C(O)C1O,6.89,ARBXEMIAJIJEQI-UHFFFAOYSA-N,,,,O=C1NCC(CO)C(O)C1O,
+[C][C][Branch1][C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][#Branch2][=C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][#Branch1],CC(C)C(CO)Nc1nc(Nc2ccc(C(=O)[O-])c(Cl)c2)c2ncn(C(C)C)c2n1,6.89,ZKDXRFMOHZVXSG-UHFFFAOYSA-M,,,,CC(C)C(CO)Nc1nc(Nc2ccc(C(=O)[O-])c(Cl)c2)c2ncn(C(C)C)c2n1,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],6.89,PMHRVNPEDPEFOM-UHFFFAOYSA-I,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][Branch1][C][C][O],CCCS(=O)(=O)NC(C(=O)NC(CCSC)C(=O)NCc1ccc(C(N)=[NH2+])cc1)C(C)O,6.89,AIIJKVORRBMJHS-UHFFFAOYSA-O,,,,CCCS(=O)(=O)NC(C(=O)NC(CCSC)C(=O)NCc1ccc(C(N)=[NH2+])cc1)C(C)O,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OC1COC(O)C(O)C1O,6.89,SRBFZHDQGSBBOR-UHFFFAOYSA-N,229.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL14343,,
+[C][C][=C][N][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][=Branch1][=O],Cc1cn(CC([NH3+])C(=O)[O-])c(=O)n(Cc2ccsc2C(=O)[O-])c1=O,6.89,ZTAZUCRXCRXNSU-UHFFFAOYSA-M,,,,Cc1cn(CC([NH3+])C(=O)[O-])c(=O)n(Cc2ccsc2C(=O)[O-])c1=O,
+[O][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][O],O=C1NS(=O)(=O)Nc2nc[nH]c21,6.89,BSAXWMSAVVOOHO-UHFFFAOYSA-N,12413165.0,"cid is 12413165,compound_name is 1,5-Dihydroimidazo[4,5-C][1,2,6]thiadiazin-4(3h)-One 2,2-Dioxide,cid_paras is 12413165,Molecular_Weight is 188.17,XLogP3 is -1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 188.00041118,Monoisotopic_Mass is 188.00041118,Topological_Polar_Surface_Area is 112,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 307,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL484860,,180296.0
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][=O][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1,6.89,NGVLDCVDCLRYQG-UHFFFAOYSA-N,23586113.0,"cid is 23586113,compound_name is 2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-oxoacetamide,cid_paras is 23586113,Molecular_Weight is 314.36,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 314.09364285,Monoisotopic_Mass is 314.09364285,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 450.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1,
+[N][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][Branch2],Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1,6.89,XDDOZTWMJWWMBF-UHFFFAOYSA-O,,,,Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1,
+[O][C][=C][Branch1][C][O][C][O][C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][#Branch1][O],OC=C(O)C1OC(O)C(O)=C1O,6.89,YWPCUBQCZLBQLV-UHFFFAOYSA-N,,,,OC=C(O)C1OC(O)C(O)=C1O,
+[C][C][=C][C][=C][S][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Ring1][O][O][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],Cc1ccc2sc(COC3=CC(O)(C(=O)[O-])CC(O)C3O)cc2c1,6.89,BNUWPGVZRDEWEX-UHFFFAOYSA-M,,,,Cc1ccc2sc(COC3=CC(O)(C(=O)[O-])CC(O)C3O)cc2c1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O,6.89,GNWHRHGTIBRNSM-UHFFFAOYSA-N,9908783.0,"This molecule is a member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of quinazolines, a member of 6-aminopurines and a biaryl.",CHEMBL1213082,,226754.0
+[C][C][=C][C][=C][Branch2][Branch1][Branch1][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=N][C][C][Ring1][Branch1][C][C][Ring2][Ring1][N][C][=C][Ring2][Ring2][C],Cc1ccc(C2(C(=O)N3CC(S(=O)(=O)c4ccccc4Cl)CC3C(=O)NC3(C=N)CC3)CC2)cc1,6.89,UZYJLDSLFCNNEE-UHFFFAOYSA-N,,,,Cc1ccc(C2(C(=O)N3CC(S(=O)(=O)c4ccccc4Cl)CC3C(=O)NC3(C=N)CC3)CC2)cc1,
+[O][=C][Branch2][Ring1][#Branch2][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N+1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(OC1CC2CCC(C1)[N+]2CCc1ccccc1)c1ccccc1,6.89,AQZRYSKIVVBIBH-UHFFFAOYSA-N,,,,O=C(OC1CC2CCC(C1)[N+]2CCc1ccccc1)c1ccccc1,
+[C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][C][C][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][=Branch1][C][=O][C][=Ring1][S][C],CC=C(C)C=CC=CC(OC)C(C)C(OC)C(C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C,6.89,UZHDGDDPOPDJGM-UHFFFAOYSA-N,,,,CC=C(C)C=CC=CC(OC)C(C)C(OC)C(C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C,
+[N][#C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][O][N][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][C][=N][Ring1][=C][C][=N][Ring2][Ring1][Branch1],N#Cc1cnc(Nc2cc(NCC3CC[NH2+]CC3)ncn2)cn1,6.89,LNWARQATROLGJR-UHFFFAOYSA-O,,,,N#Cc1cnc(Nc2cc(NCC3CC[NH2+]CC3)ncn2)cn1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring2][S][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring2][Branch1],NC(=[NH2+])NC1CCC(CNC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)Cc2ccc(Cl)c(Cl)c2)CC1,6.89,OWKCLMWSCHVRNJ-UHFFFAOYSA-Q,,,,NC(=[NH2+])NC1CCC(CNC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)Cc2ccc(Cl)c(Cl)c2)CC1,
+[C][C][Branch1][=Branch2][C][=C][C][=Branch1][C][=O][N][O][=C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1,6.89,RTKIYFITIVXBLE-UHFFFAOYSA-N,,,,CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1,
+[NH3+1][C][Branch2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][C][C][C][Ring1][=Branch1][O][Ring1][N][C][=Branch1][C][=O][O-1],[NH3+]C(CC1(C(=O)[O-])CC2OCCCC2O1)C(=O)[O-],6.89,RZIYCCQNKHONBB-UHFFFAOYSA-M,,,,[NH3+]C(CC1(C(=O)[O-])CC2OCCCC2O1)C(=O)[O-],
+[O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][S][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][O],O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12,6.89,DJUSDFVEBBYFFL-UHFFFAOYSA-N,,,CHEMBL583144,,201327.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Branch1][Ring1][N][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],O=C([O-])c1ccc2[nH]c(C3C(=O)Nc4c(Br)cccc43)c(NO)c2c1,6.89,LLSCWWIRJKNCGV-UHFFFAOYSA-M,,,,O=C([O-])c1ccc2[nH]c(C3C(=O)Nc4c(Br)cccc43)c(NO)c2c1,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][S+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],O=S(=O)([O-])OC(C(O)C[S+]1CC(O)C(O)C1CO)C(O)C(O)C(O)CO,6.89,OMKXVFDVAGCPBS-UHFFFAOYSA-N,18423720.0,"cid is 18423720,compound_name is [1-[3,4-Dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate,cid_paras is 18423720,Molecular_Weight is 424.4,XLogP3 is -4.9,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 9,Exact_Mass is 424.07091854,Monoisotopic_Mass is 424.07091854,Topological_Polar_Surface_Area is 238,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0.0,Complexity is 512.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 8.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,O=S(=O)([O-])OC(C(O)C[S+]1CC(O)C(O)C1CO)C(O)C(O)C(O)CO,
+[O][=C][Branch2][Branch1][Ring1][C][C][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][N][O],O=C(CC(Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)NC1c2ccccc2CC1O)NO,6.89,MJTVUROZTDIMFT-UHFFFAOYSA-N,,,,O=C(CC(Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)NC1c2ccccc2CC1O)NO,
+[C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(C)=O)C(C)O)C(=O)[O-],6.89,PIMBUJMTFNXCCU-UHFFFAOYSA-N,,,,CCC(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(C)=O)C(C)O)C(=O)[O-],
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=N],COc1ccc2c(c1)C(=Cc1c[nH]cn1)C(=O)N2,6.89,QNUKRWAIZMBVCU-UHFFFAOYSA-N,,,CHEMBL2002649,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=N],COc1ccc2c(c1)C(=Cc1c[nH]cn1)C(=O)N2,6.89,QNUKRWAIZMBVCU-UHFFFAOYSA-N,,,CHEMBL2002649,,
+[O][=C][Branch1][C][O-1][C][=N][C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][=N][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][O],O=C([O-])c1nc(Cc2c(-c3ccccc3)[nH]c3ccccc23)nc(O)c1O,6.89,JONQCFJPPWOWOJ-UHFFFAOYSA-M,,,,O=C([O-])c1nc(Cc2c(-c3ccccc3)[nH]c3ccccc23)nc(O)c1O,
+[C][C][=C][C][Branch2][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][C][N][=N][Ring2][Ring1][=Branch1],Cc1cc(-c2c(Cl)cccc2OCCCC(F)(F)F)nc(N)n1,6.89,SHQYMCWXQPPEMC-UHFFFAOYSA-N,,,CHEMBL1738804,,322899.0
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][C][=Ring1][S][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(O)c1ccccc1,6.89,IQUGEOPPWFQPBM-UHFFFAOYSA-N,,,,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(O)c1ccccc1,
+[C][O][C][Branch1][=Branch2][C][Branch1][C][O][C][O][C][=O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][Ring1][=N][N][C][Branch1][C][C][=O],COC(C(O)COC=O)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,6.89,FEGFRAVBINZRGP-UHFFFAOYSA-N,,,,COC(C(O)COC=O)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,
+[C][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N+1][Branch2][Ring2][=Branch1][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch2][=O],COCCCOc1ccccc1N1CC[N+](CC([NH3+])C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O,6.89,DYHQRJRUYSZFFE-UHFFFAOYSA-O,,,,COCCCOc1ccccc1N1CC[N+](CC([NH3+])C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O,
+[O][=C][NH1][C][=C][C][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=Ring1][O],O=c1[nH]ccc2oc(-c3ccncc3)cc12,6.89,NLYCKXUGHPVKMO-UHFFFAOYSA-N,,,CHEMBL1738951,,322929.0
+[O][=C][NH1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][=Branch1][=Ring1][O],O=c1[nH]cc(-c2ccc(O)cc2)c2sc(-c3ccncc3)cc12,6.89,CCZJKJIDVXAPAV-UHFFFAOYSA-N,,,CHEMBL1738953,,322931.0
+[C][C][=N][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][#C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][S][S][Ring2][Ring2][Ring1],Cc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)[O-])C(=O)[O-])cc3)cc2s1,6.89,YPEMYPUMNYOIMU-UHFFFAOYSA-L,,,,Cc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)[O-])C(=O)[O-])cc3)cc2s1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2],O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1,6.89,DFJLYYXDJOMSDX-UHFFFAOYSA-M,,,,O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],COc1ccccc1NC(=O)N1CCCc2ccccc21,6.89,VGJHYDGTJKYGLB-UHFFFAOYSA-N,,,,COc1ccccc1NC(=O)N1CCCc2ccccc21,
+[C][C][=C][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],CC=CCCCC(C(=O)N1CCCC1C(=O)OC)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)NC(C)c2ccccc2)c1,6.89,BJQLPOADPUNRGG-UHFFFAOYSA-N,,,,CC=CCCCC(C(=O)N1CCCC1C(=O)OC)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)NC(C)c2ccccc2)c1,
+[N][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=O)CCC([NH3+])C(=O)[O-],6.89,ZDXPYRJPNDTMRX-UHFFFAOYSA-N,738.0,This molecule is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.,,NC(=O)CCC([NH3+])C(=O)[O-],
+[C][C][C][Branch1][Ring1][C][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][N][=N][Ring1][=Branch2][C][Ring2][Ring1][C][N][C][Branch1][C][C][=O],CCC(CC)OC1CC(C(=O)[O-])=CC(n2cc(C(C)(C)O)nn2)C1NC(C)=O,6.89,SHZLGTIBAVWRQZ-UHFFFAOYSA-M,,,,CCC(CC)OC1CC(C(=O)[O-])=CC(n2cc(C(C)(C)O)nn2)C1NC(C)=O,
+[C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][N][=C][Ring2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C],Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,6.89,JVDOKQYTTYUYDV-UHFFFAOYSA-O,,,,Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,
+[C][C][Branch1][C][O][Branch2][Ring2][N][C][=C][N][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][S][Ring1][#C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(O)(c1cnc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)s2)c(Cl)c1)C(F)(F)F,6.89,KMKJDWRQGUEOJR-UHFFFAOYSA-N,,,CHEMBL3578099,,442198.0
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=C],NC(=[NH2+])c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC[NH2+]CC2)c1,6.9,ZVDMTWWOKZXJOE-UHFFFAOYSA-P,,,,NC(=[NH2+])c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC[NH2+]CC2)c1,
+[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][Ring1][P],CCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1,6.9,IXZQVYLYXSECKR-UHFFFAOYSA-N,,,,CCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1,
+[O][=C][N][C][C][C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][=N][=C][C][=Ring2][Ring1][C][Ring2][Ring1][=Branch1],O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21,6.9,XJJYJNMNYDNXNO-UHFFFAOYSA-N,11992146.0,"cid is 11992146,compound_name is 2-[2-(2-fluorophenyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one,cid_paras is 11992146,Molecular_Weight is 307.3,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 307.11209024,Monoisotopic_Mass is 307.11209024,Topological_Polar_Surface_Area is 57.8,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 446,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL226471,,
+[N][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1],Nc1ncc(C(=O)N(Cc2ccccc2)Cc2ccccc2)o1,6.9,KIJXWOGFYAWTNC-UHFFFAOYSA-N,,,CHEMBL1234905,,
+[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],CC(C)(C)C(O)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,6.9,XLQHUZMFAIRQAT-UHFFFAOYSA-N,,,,CC(C)(C)C(O)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[O][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],O=C(Nc1ccccc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,6.9,GYILVHHTCYNIOS-UHFFFAOYSA-M,,,,O=C(Nc1ccccc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,
+[NH3+1][C][Branch2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][C][C][C][Ring1][=Branch1][O][Ring1][N][C][=Branch1][C][=O][O-1],[NH3+]C(CC1(C(=O)[O-])CC2OCCCC2O1)C(=O)[O-],6.9,RZIYCCQNKHONBB-UHFFFAOYSA-M,,,,[NH3+]C(CC1(C(=O)[O-])CC2OCCCC2O1)C(=O)[O-],
+[C][S][C][C][C][Branch2][#Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-],6.9,AZGRGMISDQPWEU-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][C][=C][N][=C][Ring1][#C][Ring1][Branch1][=N][Ring2][Ring1][=Branch1],CC1CCCN1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1,6.9,OLNOLIZABHZSEW-UHFFFAOYSA-N,,,CHEMBL2177733,,366583.0
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],CCc1ccccc1NC(=O)CSc1nc2cccnc2[nH]1,6.9,LGTSSAOGGPBTGN-UHFFFAOYSA-N,,,CHEMBL4800372,,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][B][O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CC(=O)NC(BO)Cc1cccc2ccccc12,6.9,SRFIXXVQONIMTF-UHFFFAOYSA-N,,,,CC(=O)NC(BO)Cc1cccc2ccccc12,
+[C][C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][O][Ring1][#C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][=C][C][=C][Ring1][Branch1],CC(c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)C([NH3+])C(=O)n1cccc1,6.91,ZMCPWXMPQCSCIF-UHFFFAOYSA-O,,,,CC(c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)C([NH3+])C(=O)n1cccc1,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,6.91,XGALLCVXEZPNRQ-UHFFFAOYSA-O,,,,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,
+[C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][Branch1][C][C][C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][Branch1][C][O][C][=C][N][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Branch1][P][=O],COC(c1ccccc1)C1NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c2cn(C(C)(C)C(C)O)c3ccccc23)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC1=O,6.91,MWSOAEPLDKLBNL-UHFFFAOYSA-N,,,,COC(c1ccccc1)C1NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c2cn(C(C)(C)C(C)O)c3ccccc23)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC1=O,
+[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][N][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][=N][C][=C][Ring2][Ring1][#Branch1][C][#N][S][Ring2][Ring1][#C],CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1,6.91,SSEDQERECATUBR-UHFFFAOYSA-N,,,CHEMBL2312189,,373974.0
+[NH3+1][C][C][C][C][Branch2][Ring2][=N][N][C][=N][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][P][C][=Branch1][C][=O][N][=C][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N],[NH3+]C1CCC(Nc2nc3c(c(Nc4cccc(C(F)(F)F)c4)n2)C(=O)N=CC3)CC1,6.91,PZAVPEZDLOBZJE-UHFFFAOYSA-O,,,,[NH3+]C1CCC(Nc2nc3c(c(Nc4cccc(C(F)(F)F)c4)n2)C(=O)N=CC3)CC1,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][C][Branch1][C][C][C],CC(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C,6.92,XTOQWMLQBSGKOK-UHFFFAOYSA-O,,,,CC(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)O,6.92,GJPVWQSLLCOBHM-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)O,
+[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring2][=C][C][C][Branch1][C][O][C][NH1+1][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC(c1ccccc1)C(CC(O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1C(=O)NC(C)(C)C)C(=O)NC1c2ccccc2CC1O,6.92,MJIRDPUZGGHJMX-UHFFFAOYSA-P,,,,CC(c1ccccc1)C(CC(O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1C(=O)NC(C)(C)C)C(=O)NC1c2ccccc2CC1O,
+[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][Ring2][Ring1][C][O],CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O,6.92,HSHVHNIOQTZSOQ-UHFFFAOYSA-O,,,,CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O,
+[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][Ring2][Ring1][C][O],CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O,6.92,HSHVHNIOQTZSOQ-UHFFFAOYSA-O,,,,CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O,
+[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][Ring1][C][O][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Ring2][=O],CC(=O)NC(Cc1ccc(C(=O)[O-])c(CO)c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,6.92,DHOHFCZUFOSKOM-UHFFFAOYSA-M,,,,CC(=O)NC(Cc1ccc(C(=O)[O-])c(CO)c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][O-1],COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)NC(=O)[O-],6.92,AYMZSPOIUVLDRK-UHFFFAOYSA-K,,,,COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)NC(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2],O=C([O-])CCCCC1SCC2NC(=O)NC21,6.92,YBJHBAHKTGYVGT-UHFFFAOYSA-M,,,,O=C([O-])CCCCC1SCC2NC(=O)NC21,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][=Branch1],O=C(Nc1ccc(I)cc1)NC1CCCCC1,6.92,AQTBUVAFYDVTFD-UHFFFAOYSA-N,4357.0,This molecule is a member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodophenyl group. It is an organoiodine compound and a member of phenylureas.,CHEMBL1231797,,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][C][Branch2][Ring2][=Branch2][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][#C],CC1(C(=O)[O-])OCC(OC(=O)N2CCN(C(=O)OC3COC(C)(C(=O)[O-])OC3)CC2)CO1,6.92,GNQQJZKGGHOMBD-UHFFFAOYSA-L,,,,CC1(C(=O)[O-])OCC(OC(=O)N2CCN(C(=O)OC3COC(C)(C(=O)[O-])OC3)CC2)CO1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][C][=Ring1][=N][C][=Branch1][C][=O][O-1],Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)[O-],6.92,RYXAHMSZLLIPRO-UHFFFAOYSA-M,,,,Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)[O-],
+[C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=Branch1][C][=O][O-1],CC(C=CC=C(C)CCC1=C(C)CCCC1(C)C)=CC(=O)[O-],6.92,CUACFKVMQBDRJA-UHFFFAOYSA-M,,,,CC(C=CC=C(C)CCC1=C(C)CCCC1(C)C)=CC(=O)[O-],
+[C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=O],CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O,6.92,NCYCYZXNIZJOKI-UHFFFAOYSA-N,1070.0,"This molecule is an enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position. It has a role as a human metabolite. It is a member of retinals and an enal.",,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O,
+[C][C][=Branch1][C][=O][C][=C][Branch1][C][O][N][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][N][C][Ring1][P][Branch1][C][C][C],CC(=O)C1=C(O)N2C(C1=O)C1c3c[nH]c4cccc(c34)CC1C2(C)C,6.92,RLOAZVAJNNPPDI-UHFFFAOYSA-N,,,,CC(=O)C1=C(O)N2C(C1=O)C1c3c[nH]c4cccc(c34)CC1C2(C)C,
+[C][C][=Branch1][C][=O][C][=C][Branch1][C][O][N][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][N][C][Ring1][P][Branch1][C][C][C],CC(=O)C1=C(O)N2C(C1=O)C1c3c[nH]c4cccc(c34)CC1C2(C)C,6.92,RLOAZVAJNNPPDI-UHFFFAOYSA-N,,,,CC(=O)C1=C(O)N2C(C1=O)C1c3c[nH]c4cccc(c34)CC1C2(C)C,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)NN(Cc1ccc(Br)cc1)C(=O)CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C,6.92,FPXYCCHKLAQWFU-UHFFFAOYSA-N,24794395.0,"cid is 24794395,compound_name is Methyl [(1s)-1-({2-[(4r)-4-Benzyl-4-Hydroxy-5-{[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]amino}-5-Oxopentanoyl]-2-(4-Bromobenzyl)hydrazino}carbonyl)-2,2-Dimethylpropyl]carbamate,cid_paras is 24794395,Molecular_Weight is 723.7,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 13,Exact_Mass is 722.23151,Monoisotopic_Mass is 722.23151,Topological_Polar_Surface_Area is 157,""Unit"":""Ų"",Heavy_Atom_Count is 48,Formal_Charge is 0,Complexity is 1100.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC(=O)NC(C(=O)NN(Cc1ccc(Br)cc1)C(=O)CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C,
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=C][S][C][=Branch1][C][=N][N][C][Ring1][=Branch1][=O][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1],CNS(=O)(=O)c1ccc(-c2ccc(C=C3SC(=N)NC3=O)o2)cc1,6.92,FJJJERLTHDXEPT-UHFFFAOYSA-N,,,,CNS(=O)(=O)c1ccc(-c2ccc(C=C3SC(=N)NC3=O)o2)cc1,
+[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][S][O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][B][Branch1][C][O][O],CC(C)(C)C(NC(=O)OC1CCCC1)C(=O)N1CC(Oc2nccc3ccccc23)CC1C(=O)NC(CCO)B(O)O,6.92,ZPKNOLRUJMKHKN-UHFFFAOYSA-N,,,,CC(C)(C)C(NC(=O)OC1CCCC1)C(=O)N1CC(Oc2nccc3ccccc23)CC1C(=O)NC(CCO)B(O)O,
+[C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][#Branch2],CN(C)c1nnc(CS(N)(=O)=O)s1,6.92,HZGQWVQLUYIYQA-UHFFFAOYSA-N,,,CHEMBL403287,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)O)C(C)C,6.92,YDTURMMRCLESAU-UHFFFAOYSA-R,,,,CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CO)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)O)C(C)C,
+[O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][=Branch1],Oc1ccc(Cc2nnc3ccc(-c4ccccc4)nn23)cc1,6.92,ZGJYGQLGSXWEMY-UHFFFAOYSA-N,,,CHEMBL495898,,
+[O][=C][Branch2][Ring2][Ring2][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][NH1][C][=C][C][=C][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=C][Ring1][O][=C][Ring2][Ring1][Ring2][C][=C][C][=C][O][Ring1][Branch1],O=C(Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1)c1ccco1,6.92,LMDMJDCLPIVGQD-UHFFFAOYSA-N,,,CHEMBL1230051,,
+[C][C][=N][N][N][=C][C][Branch1][P][C][=C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2][=C][Ring1][#C][C][=Ring2][Ring1][Ring1],c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1,6.92,CAGHIASAHLPQMS-UHFFFAOYSA-N,6918710.0,"cid is 6918710,compound_name is N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine,cid_paras is 6918710,Molecular_Weight is 252.27,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 252.11234441,Monoisotopic_Mass is 252.11234441,Topological_Polar_Surface_Area is 68,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 320,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL525194,,
+[N][=C][NH1][C][=Branch1][C][=O][N][Branch1][#C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=C][Ring1][#C][F],N=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,6.92,IDYKCXHJJGMAEV-UHFFFAOYSA-N,,,CHEMBL110020,,
+[O][=C][C][=C][NH1][C][=C][Ring1][Branch1][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][=Branch2][Ring1][=N],O=Cc1c[nH]c2c1ccc1c3ccccc3[nH]c12,6.92,VWNCOFUKBTYAON-UHFFFAOYSA-N,,,CHEMBL583972,,201634.0
+[C][C][C][Branch1][C][C][C][Branch2][=C][S][N][C][=Branch1][C][=O][C][Branch2][=C][C][N][C][=Branch1][C][=O][C][Branch2][=N][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCC[NH3+])C(C)CC)C(C)C)C(C)C)C(=O)[O-],6.92,ALZUVPBUZLDTLA-UHFFFAOYSA-T,,,,CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCC[NH3+])C(C)CC)C(C)C)C(C)C)C(=O)[O-],
+[N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1cc(-c2ccccc2)no1,6.92,LIIRZRQVACDFBI-UHFFFAOYSA-L,,,,NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1cc(-c2ccccc2)no1,
+[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][C],CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,6.92,WUPUZEMRHDROEO-UHFFFAOYSA-N,,,CHEMBL188762,,112601.0
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][Ring1][=N][=C][Ring2][Ring2][Ring1],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2C[NH+](Cc3ccccc3)CC[NH2+]2)c1,6.92,ZHZSBUKNHGZRTJ-UHFFFAOYSA-P,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2C[NH+](Cc3ccccc3)CC[NH2+]2)c1,
+[NH3+1][C][C][C][C][Branch2][Ring2][C][N][C][=C][N][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Ring1][Branch2][=C][Ring1][N][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2],[NH3+]C1CCC(Nc2cncc(-c3ccc4oc(C(=O)[O-])cc4c3)n2)CC1,6.92,SEAHTYRLTWEUCM-UHFFFAOYSA-N,,,,[NH3+]C1CCC(Nc2cncc(-c3ccc4oc(C(=O)[O-])cc4c3)n2)CC1,
+[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][#C],CC(C)c1ccc(N=Nc2ccc(O)cc2)cc1,6.92,NQJVTPMZGHHWGR-UHFFFAOYSA-N,,,,CC(C)c1ccc(N=Nc2ccc(O)cc2)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(NC(=O)C1C=CCN1C(=O)CNC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O,6.92,HCCVIFRMFHKQGJ-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(NC(=O)C1C=CCN1C(=O)CNC(=O)C(C)[NH3+])C(C)O)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],CC(C)C(=O)C(=O)[O-],6.92,QHKABHOOEWYVLI-UHFFFAOYSA-M,5204641.0,"This molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion, an oxo fatty acid anion, a branched-chain fatty acid anion and a branched-chain keto acid anion. It is functionally related to a butyrate. It is a conjugate base of a 3-methyl-2-oxobutanoic acid.",,CC(C)C(=O)C(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCCCC(=O)[O-],6.92,QIQXTHQIDYTFRH-UHFFFAOYSA-M,3033836.0,"This molecule is a fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 18:0 and a 2-saturated fatty acid anion. It is a conjugate base of an octadecanoic acid.",,CCCCCCCCCCCCCCCCCC(=O)[O-],
+[C][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2],CC1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2,6.92,FLUKKJOWQPEDIT-UHFFFAOYSA-N,,,CHEMBL2419306,,391720.0
+[N][#C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=C],N#Cc1ccc(-c2ccc(OCC(=O)[O-])cc2C[NH+]2CCN(c3ccccn3)CC2)cc1,6.92,AKNGILSRJWORBU-UHFFFAOYSA-N,,,,N#Cc1ccc(-c2ccc(OCC(=O)[O-])cc2C[NH+]2CCN(c3ccccn3)CC2)cc1,
+[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],Nc1nc(-c2ccccc2)cn1NC(=O)Nc1ccccc1F,6.92,FMZIYXRGFBYERG-UHFFFAOYSA-N,16393051.0,"CID is 16393051,compound_name is 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl)urea,cid_paras is 16393051,Molecular_Weight is 311.31,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 311.11823825,Monoisotopic_Mass is 311.11823825,Topological_Polar_Surface_Area is 85,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 404.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3989093,,
+[C][C][=C][N][Branch2][Branch1][Ring2][C][C][C][C][N+1][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][O][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][C][=O],Cc1cn(C2CCC[N+](Cc3ccc(C(=O)[O-])c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O,6.92,YRTDXXCJZKUCBH-UHFFFAOYSA-M,,,,Cc1cn(C2CCC[N+](Cc3ccc(C(=O)[O-])c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O,
+[C][N][C][=N][C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring1][O],Cn1cnc2nc(N)[nH]c(=O)c21,6.92,FZWGECJQACGGTI-UHFFFAOYSA-N,135398679.0,"This molecule is a 7-methylguanine that is 7H-purine substituted by an amino group at position 2, a methyl group at position 7 and a hydroxy group at position 6. It is a tautomer of a 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one and a 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one.",,Cn1cnc2nc(N)[nH]c(=O)c21,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C],CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CCC(=O)N(C)C,6.92,GKQWFHZRXINZNY-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CCC(=O)N(C)C,
+[N][#C][C][Branch2][Ring1][=C][C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][P][C][Branch1][C][N][=O],N#CC(Cc1cccc(C(=O)c2c[nH]c3ncccc23)c1)C(N)=O,6.92,UQJDULLQUOPWND-UHFFFAOYSA-N,,,,N#CC(Cc1cccc(C(=O)c2c[nH]c3ncccc23)c1)C(N)=O,
+[C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][O][=C][Ring1][#C],COc1ccc2cc(C(C)C(=O)[O-])ccc2c1,6.92,CMWTZPSULFXXJA-UHFFFAOYSA-M,,,,COc1ccc2cc(C(C)C(=O)[O-])ccc2c1,
+[C][C][C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][#Branch2][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Branch2][Ring1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CO)NC(C)=O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)CC)C(C)O,6.92,LILMJLJBYGFUCZ-UHFFFAOYSA-F,,,,CCC(C)C(NC(=O)C(CO)NC(C)=O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)CC)C(C)O,
+[O][=C][Branch1][C][O-1][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],O=C([O-])c1sc(-c2ccccc2)cc1N1C(=O)CCC1C1CCCCC1,6.92,XKVVNTKSBNWRDA-UHFFFAOYSA-M,,,,O=C([O-])c1sc(-c2ccccc2)cc1N1C(=O)CCC1C1CCCCC1,
+[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1[nH]c2ccccc2c1CC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccccc1,6.92,ACDFWSNAQWFRRF-UHFFFAOYSA-N,,,CHEMBL5091904,,
+[C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][Branch1][C][C][N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],Cc1ncccc1-c1nc2c(Cl)cccc2cc1C(C)Nc1ncnc2nc[nH]c12,6.92,DHDVJIWYMLZLBX-UHFFFAOYSA-N,,,,Cc1ncccc1-c1nc2c(Cl)cccc2cc1C(C)Nc1ncnc2nc[nH]c12,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,6.93,OARGWZLPSWXYTD-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)[O-])C(C)O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],NS(=O)(=O)c1cccc(F)c1,6.93,CRINBBOGNYCAOV-UHFFFAOYSA-N,,,,NS(=O)(=O)c1cccc(F)c1,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][=N][C][Branch1][=C][N][C][S][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][Ring2][Ring1][N],CNC(=O)c1cccc(C)c1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSCC2C(=O)NC)n1,6.93,QRGGVLXBPSQEDF-UHFFFAOYSA-N,,,,CNC(=O)c1cccc(C)c1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSCC2C(=O)NC)n1,
+[C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2],COc1cc(N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1,6.93,QQWUGDVOUVUTOY-UHFFFAOYSA-P,,,,COc1cc(N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,6.94,VPFLZRUDJPWTRM-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][=N][Ring1][#Branch1][=C][Ring2][Ring1][Ring2],CCS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1,6.94,CZDNNNYBOADUFI-UHFFFAOYSA-N,,,CHEMBL3907668,,537576.0
+[C][N][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=N][Ring2][Ring1][=Branch1],CN(C)c1cc(-c2ccncc2)c(-c2ccc3ccccc3c2)nn1,6.94,ODFGOBPLQKLCRM-UHFFFAOYSA-N,,,CHEMBL4648060,,670388.0
+[O][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],O=c1cc(-c2ccc(-c3nnn[nH]3)cc2)oc2ccccc12,6.94,CDSSKRNFCDQPBZ-UHFFFAOYSA-N,,,CHEMBL2431804,,393750.0
+[C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc([N+](=O)[O-])c1,6.94,HRJXRQKWGJTVEE-UHFFFAOYSA-L,,,,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc([N+](=O)[O-])c1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N],NS(=O)(=O)c1ccc(OCCC[NH+]2CCC(C(O)(c3ccccn3)C3CCCC3)CC2)cc1,6.94,NQXVDDGKDJESCO-UHFFFAOYSA-O,,,,NS(=O)(=O)c1ccc(OCCC[NH+]2CCC(C(O)(c3ccccn3)C3CCCC3)CC2)cc1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC(NC(=O)C[NH3+])C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)N1CCCC1C(=O)[O-],6.94,NTEDOEBWPRVVSG-UHFFFAOYSA-N,14796482.0,"cid is 14796482,compound_name is Glycyl-arginyl-glycyl-aspartyl-seryl-proline,cid_paras is 14796482,Molecular_Weight is 587.6,XLogP3 is -7.9,Hydrogen_Bond_Donor_Count is 10,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 17,Exact_Mass is 587.26633841,Monoisotopic_Mass is 587.26633841,Topological_Polar_Surface_Area is 322,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 1020,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NC(=[NH2+])NCCCC(NC(=O)C[NH3+])C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)N1CCCC1C(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][=C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1],COc1ccc(OC)c(C=Cc2cnc3nc(N)nc(N)c3c2C)c1,6.95,WNDJHUNKXPAREB-UHFFFAOYSA-N,6121746.0,"cid is 6121746,compound_name is 6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine,cid_paras is 6121746,Molecular_Weight is 337.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 337.15387487,Monoisotopic_Mass is 337.15387487,Topological_Polar_Surface_Area is 109,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 463,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(OC)c(C=Cc2cnc3nc(N)nc(N)c3c2C)c1,
+[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][NH1][Ring1][Branch1],CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,6.95,QAHXABIFJPGWDD-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,
+[C][C][C][C][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(OC)c1,6.95,FJYALDRNDKNYKU-UHFFFAOYSA-O,,,,CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(OC)c1,
+[C][C][C][C][C][C][=C][C][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][C][NH1+1][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring2][Ring1],CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CC[NH+](CCC(C)C)CC2)cc1,6.95,WRFRQUOWNCJODU-UHFFFAOYSA-O,102452262.0,"cid is 102452262,compound_name is N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-1-ium-4-yl)amino]phenyl]methyl]-4-pentylbenzamide,cid_paras is 102452262,Molecular_Weight is 541.8,XLogP3 is 8.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 13,Exact_Mass is 541.3906372,Monoisotopic_Mass is 541.3906372,Topological_Polar_Surface_Area is 40.9,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 1,Complexity is 698.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CC[NH+](CCC(C)C)CC2)cc1,
+[C][C][Branch1][C][C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][C],CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C=Cc2cccc(C(=O)[O-])c2)c(Cl)c1,6.95,BYTNEISLBIENSA-UHFFFAOYSA-M,,,,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C=Cc2cccc(C(=O)[O-])c2)c(Cl)c1,
+[C][=C][C][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][N][C][C][Ring2][Ring1][N],C=C1CC23C=CC(=O)C(C)(CCC(=O)NC4C(=O)CC=C(C(=O)[O-])C4=O)C2CC1CC3,6.95,XCUFBFHXNKDDMR-UHFFFAOYSA-M,,,,C=C1CC23C=CC(=O)C(C)(CCC(=O)NC4C(=O)CC=C(C(=O)[O-])C4=O)C2CC1CC3,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH2+1][C][Branch1][C][O][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CC(C)CC(NC(=O)C(C)[NH2+]C(O)CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1,6.95,RTGNAOIEEDGYKX-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(C)[NH2+]C(O)CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1,
+[C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,6.95,IDMGVRDNZFQORW-UHFFFAOYSA-N,,,,CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,
+[C][C][=C][C][=C][Branch2][Branch1][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring1][S][C][=C][Ring2][Ring2][Ring1],Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)cc1,6.95,INQBVHWEOAKYED-UHFFFAOYSA-N,15945881.0,"cid is 15945881,compound_name is 1-[4-(6-Amino-9h-Purin-9-Yl)phenyl]-3-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea,cid_paras is 15945881,Molecular_Weight is 481.6,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 481.23385652,Monoisotopic_Mass is 481.23385652,Topological_Polar_Surface_Area is 129,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 744,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2425144,,392560.0
+[C][N][C][=N][C][=C][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Ring1][Branch2][C][=C][Ring1][N][NH1][Ring1][#C],CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1,6.95,MRAWGMPHZYODAJ-UHFFFAOYSA-O,,,,CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][O-1],CC(=O)Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-],6.96,WGOQGHNONXFNJQ-UHFFFAOYSA-L,,,,CC(=O)Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-],
+[NH3+1][C][Branch1][=N][C][C][C][C][B-1][Branch1][C][O][Branch1][C][O][O][C][=Branch1][C][=O][O-1],[NH3+]C(CCCC[B-](O)(O)O)C(=O)[O-],6.96,BLVGFZFOWWBCCZ-UHFFFAOYSA-N,,,,[NH3+]C(CCCC[B-](O)(O)O)C(=O)[O-],
+[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][Ring1][O],CC(C)COc1cccc(-c2nc3cc(F)c(C(N)=[NH2+])cc3[nH]2)c1O,6.96,NSUDDASMRZSVON-UHFFFAOYSA-O,,,,CC(C)COc1cccc(-c2nc3cc(F)c(C(N)=[NH2+])cc3[nH]2)c1O,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)[O-],6.96,JPUUMXALJOQTDI-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)[O-],
+[N][C][=N][C][NH1][C][=C][Branch2][Ring2][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][=C],Nc1nc2[nH]cc(CCc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1,6.96,WBXPDJSOTKVWSJ-UHFFFAOYSA-L,135916113.0,This molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a pemetrexed.,,Nc1nc2[nH]cc(CCc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1,
+[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,6.96,GUBGYTABKSRVRQ-UHFFFAOYSA-N,294.0,"This molecule is an odorless, white powdery fibers. Density: 1.5 g/cm3. The biopolymer composing the cell wall of vegetable tissues. Prepared by treating cotton with an organic solvent to de-wax it and removing pectic acids by extration with a solution of sodium hydroxide. The principal fiber composing the cell wall of vegetable tissues (wood, cotton, flax, grass, etc.). Technical uses depend on the strength and flexibility of its fibers. Insoluble in water. Soluble with chemical degradation in sulfuric acid, and in concentrated solutions of zinc chloride. Soluble in aqueous solutions of cupric ammonium hydroxide (Cu(NH3)4(OH)2).",,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,
+[C][C][O][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch2][Ring2][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][N][Ring1][P][C][C][C][Ring2][Ring1][Branch2],CCOC(=O)CON=C(c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1,6.96,RNOYCNIZOAIUSV-UHFFFAOYSA-O,149155123.0,"cid is 149155123,compound_name is [amino-[4-[[5-[1-[(E)-N-(2-ethoxy-2-oxoethoxy)-C-pyridin-2-ylcarbonimidoyl]cyclopropyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]azanium,cid_paras is 149155123,Molecular_Weight is 526.6,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 12,Exact_Mass is 526.25666291,Monoisotopic_Mass is 526.25666291,Topological_Polar_Surface_Area is 142,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 1,Complexity is 881.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCOC(=O)CON=C(c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1,
+[C][C][Branch1][C][C][S][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CC(C)SCCC([NH3+])C(O)C(=O)NNC(=O)c1cccc(Cl)c1,6.96,BYBVYIPUGPZRSX-UHFFFAOYSA-O,,,,CC(C)SCCC([NH3+])C(O)C(=O)NNC(=O)c1cccc(Cl)c1,
+[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,6.96,QGXBDMJGAMFCBF-UHFFFAOYSA-N,225.0,This molecule is a natural product found in Arabidopsis thaliana with data available.,CHEMBL4744187,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][S][C][Ring2][Ring1][N][Branch1][C][C][C],Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C,6.96,CUFQBQOBLVLKRF-UHFFFAOYSA-N,,,CHEMBL185500,,
+[O][=C][C][C][Branch2][Branch1][Branch1][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][=C][Ring2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring2][Ring1],O=C1CC(c2ccc(CC(NC(=O)C(F)(F)F)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1,6.96,ZQCICORKZRLKMU-UHFFFAOYSA-N,9549200.0,"cid is 9549200,compound_name is N-{(1s)-2-{4-[(5r)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}-1-[5-(Trifluoromethyl)-1h-Benzimidazol-2-Yl]ethyl}-2,2,2-Trifluoroacetamide,cid_paras is 9549200,Molecular_Weight is 534.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 5,Exact_Mass is 534.07964515,Monoisotopic_Mass is 534.07964515,Topological_Polar_Surface_Area is 129,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 946,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C1CC(c2ccc(CC(NC(=O)C(F)(F)F)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1,
+[C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=Branch1][C][=S][N][Ring2][Ring1][=Branch1][C],CC1=C(C(=O)c2ccccc2)C(c2cccc(O)c2)NC(=S)N1C,6.96,JGBBILLMZPWNFU-UHFFFAOYSA-N,11853779.0,"cid is 11853779,compound_name is [6-(3-Hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone,cid_paras is 11853779,Molecular_Weight is 338.4,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 338.10889899,Monoisotopic_Mass is 338.10889899,Topological_Polar_Surface_Area is 84.7,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 540,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1213953,,226942.0
+[NH3+1][C][Branch2][Ring1][#Branch2][C][O][C][=C][N][=C][C][Branch1][=C][C][=C][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][Ring1][=Branch2][=C][Ring1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],[NH3+]C(COc1cncc(-c2cc3c[nH]nc3cn2)c1)Cc1c[nH]c2ccccc12,6.96,XKFSQFMROSGGGZ-UHFFFAOYSA-O,,,,[NH3+]C(COc1cncc(-c2cc3c[nH]nc3cn2)c1)Cc1c[nH]c2ccccc12,
+[C][C][N][=C][O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][N][Ring1][=N][Ring1][#Branch2],CCN=C1OCC2C(O)C(O)C(O)C(O)N12,6.96,QPEFQPBRLIABFF-UHFFFAOYSA-N,,,,CCN=C1OCC2C(O)C(O)C(O)C(O)N12,
+[C][C][C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch1][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][=Ring1][=Branch2][O][C][C][=N][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1],CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(N)(=O)=O)sc3OCC)nc12,6.96,FENWRHVHBZQJGW-UHFFFAOYSA-N,,,CHEMBL1236703,,
+[N][C][=C][C][Branch2][Ring2][Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][F][=C][C][=N][Ring2][Ring1][N],Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccn1,6.96,USBSTVPJNQLYEM-UHFFFAOYSA-N,,,CHEMBL527066,,
+[C][C][Branch1][C][C][C][C][Branch2][O][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CO)C(=O)[O-],6.96,NQSNGPBHIPKMKT-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CO)C(=O)[O-],
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][N][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][O],CCOC(=O)C1=C(O)N(O)c2ncccc2C1O,6.96,ALPKSBMXUASYRL-UHFFFAOYSA-N,,,,CCOC(=O)C1=C(O)N(O)c2ncccc2C1O,
+[C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][=C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][#Branch2],CCC(CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1,6.96,HOCBJBNQIQQQGT-UHFFFAOYSA-N,25211051.0,This molecule is a phenylpyridine.,CHEMBL4778945,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring2][Ring1][=N],CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1,6.96,AKQQWIZLJKLJED-UHFFFAOYSA-N,11605487.0,"cid is 11605487,compound_name is 1-{5-Tert-Butyl-3-[(1,1-Dioxidothiomorpholin-4-Yl)carbonyl]thiophen-2-Yl}-3-Naphthalen-2-Ylurea,cid_paras is 11605487,Molecular_Weight is 485.6,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 485.14429870,Monoisotopic_Mass is 485.14429870,Topological_Polar_Surface_Area is 132,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 822,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1929196,,340822.0
+[C][C][C][C][S][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1],CCCCSc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1,6.96,JUZWTKSKLZRPBL-UHFFFAOYSA-N,,,,CCCCSc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1,
+[C][C][C][=C][Branch2][Ring1][=C][N][C][=Ring1][Branch1][C][C][C][NH2+1][C][C][Branch1][C][C][N][C][=C][C][Ring1][=N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][O][=O],Cc1c2c(n3c1CCC[NH2+]CC(C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,6.96,DGOVAFNEOBXFEF-UHFFFAOYSA-O,,,,Cc1c2c(n3c1CCC[NH2+]CC(C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,
+[C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,6.96,KSZXYJOJISNYPI-UHFFFAOYSA-K,,,,CC(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][N][C][Branch1][C][Br][=C][Ring1][Branch2][=C][Ring2][Ring1][C][F],CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc(N)c(Br)c2)c1F,6.96,OJZKGEWGLIEDBZ-UHFFFAOYSA-N,,,CHEMBL1945020,,343312.0
+[C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][N][Branch2][Ring2][N][C][C][=C][C][=C][Branch2][Ring1][#C][C][C][C][C][C][=C][C][=C][Branch1][P][C][N][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][S][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P],CN(c1ccc(Cl)cc1)C1C=CN(Cc2ccc(CCCCc3ccc(Cn4ccc(=[N+](C)C)cc4)cc3)cc2)C=C1,6.96,QBNPOIYVFGCYOJ-UHFFFAOYSA-N,,,,CN(c1ccc(Cl)cc1)C1C=CN(Cc2ccc(CCCCc3ccc(Cn4ccc(=[N+](C)C)cc4)cc3)cc2)C=C1,
+[NH2+1][=C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=N][N][=C][Ring1][O][N][Ring1][S],[NH2+]=C1NC(=O)C2C(=O)C(CC(=O)[O-])=NN=C2N1,6.96,OCOXRJIKANEGKI-UHFFFAOYSA-N,,,,[NH2+]=C1NC(=O)C2C(=O)C(CC(=O)[O-])=NN=C2N1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2],NC(=[NH2+])NCC1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1,6.96,PZYMVIYVOCOSHZ-UHFFFAOYSA-O,,,,NC(=[NH2+])NCC1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1,
+[NH2+1][=C][N][C][Branch1][Branch1][C][O][Ring1][Branch1][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C][C][O][C][C][C][Ring1][=Branch1][Ring2][Ring1][#Branch1],[NH2+]=C1NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1COCCC12,6.96,BGRWOLNAPSRJIS-UHFFFAOYSA-O,,,,[NH2+]=C1NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1COCCC12,
+[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,6.96,IZUPBVBPLAPZRR-UHFFFAOYSA-N,992.0,"This molecule is a manufactured chemical that does not occur naturally. Pure pentachlorophenol exists as colorless crystals. Impure pentachlorophenol (the form usually found at hazardous waste sites) is dark gray to brown and exists as dust, beads, or flakes. Humans are usually exposed to impure pentachlorophenol (also called technical grade pentachlorophenol). This molecule was widely used as a pesticide and wood preservative. Since 1984, the purchase and use of pentachlorophenol has been restricted to certified applicators. It is no longer available to the general public. It is still used industrially as a wood preservative for utility poles, railroad ties, and wharf pilings.",CHEMBL75967,,43485.0
+[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][O][C][Branch1][C][C][Branch1][C][C][C],CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(=O)NO)C(C)(C)C,6.97,OCSMOTCMPXTDND-UHFFFAOYSA-N,21867770.0,"cid is 21867770,compound_name is N~4~-[3,3-Dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide,cid_paras is 21867770,Molecular_Weight is 331.41,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 8,Exact_Mass is 331.21072103,Monoisotopic_Mass is 331.21072103,Topological_Polar_Surface_Area is 128,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 431.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3828531,,526364.0
+[C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccccc1Cl,6.97,PCSYEOAUKWBYOX-UHFFFAOYSA-N,,,CHEMBL1796267,,329320.0
+[C][C][=Branch1][C][=O][O][C][C][Branch1][O][C][O][S][Branch1][C][N][=Branch1][C][=O][=O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=C][O],CC(=O)OC1C(COS(N)(=O)=O)OC(O)C(O)C1O,6.97,FXBYYANFSLVRSY-UHFFFAOYSA-N,,,,CC(=O)OC1C(COS(N)(=O)=O)OC(O)C(O)C1O,
+[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][C][=C][C][=C][S][Ring1][Branch1],O=C(CCc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1,6.97,SKYFUELJMZKOQQ-UHFFFAOYSA-N,,,CHEMBL2419711,,391918.0
+[C][O][C][C][N][C][C][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][N][O][C][Ring2][Ring1][Branch2][=O],COCCN1CCCCC(NC(=O)C(CC(C)C)C(CCCO)C(=O)NO)C1=O,6.98,JLEGVELHGVWFGG-UHFFFAOYSA-N,,,,COCCN1CCCCC(NC(=O)C(CC(C)C)C(CCCO)C(=O)NO)C1=O,
+[NH3+1][C][Branch1][P][C][N][C][=C][Branch1][C][I][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1cc(I)c(=O)[nH]c1=O)C(=O)[O-],6.98,AXXYLTBQIQBTES-UHFFFAOYSA-N,,,,[NH3+]C(Cn1cc(I)c(=O)[nH]c1=O)C(=O)[O-],
+[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],Cc1ccc2c(c1C)CN(C(=O)N(C)C)CC2c1cccc(O)c1,6.98,HPVCRUIDFODATB-UHFFFAOYSA-N,6857690.0,"cid is 6857690,compound_name is (4R)-4-(3-Hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1H)-carboxamide,cid_paras is 6857690,Molecular_Weight is 324.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 324.183778013,Monoisotopic_Mass is 324.183778013,Topological_Polar_Surface_Area is 43.8,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 453,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL380367,,126795.0
+[N][C][=N][C][=N][C][=C][Branch1][Ring1][C][O][N][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][Ring1][=N],Nc1nc2ncc(CO)nc2c(=O)[nH]1,6.98,XGWIBNWDLMIPNF-UHFFFAOYSA-N,135415975.0,This molecule is a natural product found in Arabidopsis thaliana with data available.,CHEMBL101541,,
+[C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][Branch1][O][C][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][C],CCC(=O)OC1C(=O)OC(COS(N)(=O)=O)C(OC(=O)CC)C1OC(=O)CC,6.98,CPIGOGFQFJNINJ-UHFFFAOYSA-N,,,,CCC(=O)OC1C(=O)OC(COS(N)(=O)=O)C(OC(=O)CC)C1OC(=O)CC,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][#C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][Branch1],COc1ccc(C#CCOC2OC(CO)C(O)C(O)C2O)cc1,6.98,UYJNIDIDTZJFNU-UHFFFAOYSA-N,,,,COc1ccc(C#CCOC2OC(CO)C(O)C(O)C2O)cc1,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][#C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][Branch1],COc1ccc(C#CCOC2OC(CO)C(O)C(O)C2O)cc1,6.98,UYJNIDIDTZJFNU-UHFFFAOYSA-N,,,,COc1ccc(C#CCOC2OC(CO)C(O)C(O)C2O)cc1,
+[C][C][NH1+1][C][C][NH1+1][Branch2][Branch1][=N][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring2][=Branch1],CC[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1,6.98,AOZPVMOOEJAZGK-UHFFFAOYSA-P,,,,CC[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1,
+[O][=C][Branch2][Ring1][#C][N][C][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][N][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC(Cc1ccncc1)C(=O)[O-],6.98,AHYKHJQLXJPPOS-UHFFFAOYSA-L,,,,O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC(Cc1ccncc1)C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,6.99,OWXORKPNCHJYOF-UHFFFAOYSA-N,,,CHEMBL319467,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#C][C][=Branch1][C][=O][N][C][Branch2][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)[O-])C(C)C)C(C)CC)C(C)O)C(C)O,6.99,YQEUHVOUFUKPTO-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)[O-])C(C)C)C(C)CC)C(C)O)C(C)O,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,6.99,BJJPNOGMLLUCER-UHFFFAOYSA-N,21871574.0,"cid is 21871574,compound_name is benzyl N-[1-[[1-[[3,4-dihydroxy-5-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate,cid_paras is 21871574,Molecular_Weight is 909.1,XLogP3 is 6.4,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 25,Exact_Mass is 908.46839226,Monoisotopic_Mass is 908.46839226,Topological_Polar_Surface_Area is 234,""Unit"":""Ų"",Heavy_Atom_Count is 66,Formal_Charge is 0,Complexity is 1400.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 8,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,
+[C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCC(O)C(CCCCCC)C(=O)[O-],6.99,PYEZBVJKCMJWAK-UHFFFAOYSA-M,,,,CCCCCCC(O)C(CCCCCC)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O,6.99,QCNXOMNXHFHQJP-UHFFFAOYSA-Q,,,,CC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2],O=C([O-])CCCCC1SCC2NC(=O)NC21,6.99,YBJHBAHKTGYVGT-UHFFFAOYSA-M,,,,O=C([O-])CCCCC1SCC2NC(=O)NC21,
+[C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CS)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)[O-],6.99,GBMHXVPQLBJAFO-UHFFFAOYSA-N,,,,CC(NC(=O)C(CS)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=S][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C],COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC,6.99,FZQXMGLQANXZRP-UHFFFAOYSA-N,6539196.0,"cid is 6539196,compound_name is 1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea,cid_paras is 6539196,Molecular_Weight is 320.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 320.13069707,Monoisotopic_Mass is 320.13069707,Topological_Polar_Surface_Area is 92.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 346,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL201747,,122688.0
+[C][O][C][=C][C][=C][Branch1][P][N][C][Branch1][C][S][=N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C],COc1ccc(NC(S)=NCCCn2ccnc2)cc1OC,6.99,FZQXMGLQANXZRP-UHFFFAOYSA-N,6539196.0,"cid is 6539196,compound_name is 1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea,cid_paras is 6539196,Molecular_Weight is 320.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 320.13069707,Monoisotopic_Mass is 320.13069707,Topological_Polar_Surface_Area is 92.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 346,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL201747,,122688.0
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][=N][=O],CC1(C)COC(=O)CCCCCCCCCCCOC(=O)C2CCCCN2C(=O)C1=O,7.0,VUCSBBBCFXBFFY-UHFFFAOYSA-N,,,CHEMBL109750,,
+[C][C][C][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Ring1][=N][Ring1][=Branch2][C][C][Ring2][Ring1][P],CCC1CCN(C(=O)C(CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1,7.0,IIYZWOIELWZHJV-UHFFFAOYSA-O,,,,CCC1CCN(C(=O)C(CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][NH1][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Cl],NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,7.0,FEKRWNWZMOSVBX-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,
+[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,7.0,KTUFNOKKBVMGRW-UHFFFAOYSA-P,,,,Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-],7.0,DGMLOCHOVBTBEW-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-],7.0,VGJWEEWNUTXDEG-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-],
+[C][O][C][=C][C][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][P][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cc(C(=O)NC(Cc2ccccc2)C(O)CN(CCc2ccc3c(c2)OCO3)C(=O)CCN2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1ccccc1,7.0,JGQASNFJHOIAHV-UHFFFAOYSA-N,,,,COc1cc(C(=O)NC(Cc2ccccc2)C(O)CN(CCc2ccc3c(c2)OCO3)C(=O)CCN2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1ccccc1,
+[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S],O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,7.0,SGIWFELWJPNFDH-UHFFFAOYSA-N,447912.0,This molecule is an LXRalpha and LXRbeta agonist.,CHEMBL62136,,
+[C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O-1],CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-],7.0,SHGAZHPCJJPHSC-UHFFFAOYSA-M,24771817.0,This molecule is a monocarboxylic acid anion and a retinoid anion. It is a conjugate base of a retinoic acid.,,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-],
+[O][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][Ring1][=Branch2][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],O=NC1=c2ccccc2=NC1=C1C(=O)Nc2ccccc21,7.0,CLUIMYHCPJOPME-UHFFFAOYSA-N,,,,O=NC1=c2ccccc2=NC1=C1C(=O)Nc2ccccc21,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl,7.0,CJPLEFFCVDQQFZ-UHFFFAOYSA-N,,,CHEMBL37624,,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O,7.0,NBJULDJGBXPNHT-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O,
+[O][=C][Branch1][C][O-1][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1,7.0,WLPJLQNKCJWAFL-UHFFFAOYSA-M,,,,O=C([O-])C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1,
+[O][C][C][O][C][Branch2][Branch1][#C][O][C][C][Branch2][Ring2][#Branch2][O][C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][S][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O],OCC1OC(OC2C(OC3C(OC4C(O)C(O)OC(CO)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,7.0,UZWXUGRXLQVMOY-UHFFFAOYSA-N,,,,OCC1OC(OC2C(OC3C(OC4C(O)C(O)OC(CO)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,
+[O][C][C][O][C][Branch2][#Branch1][C][O][C][C][Branch2][Branch1][=N][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Ring2][Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][#C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring2][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O],OCC1OC(OC2C(OCC3OC(O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,7.0,VCHNFIGKPMCKQS-UHFFFAOYSA-N,,,,OCC1OC(OC2C(OCC3OC(O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,
+[C][N][C][C][N][C][Ring1][Branch1][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring1][=N],CN1CCn2c1nc1c(Br)c(Br)c(Br)c(Br)c12,7.0,QHCZROILDUNGRT-UHFFFAOYSA-N,,,,CN1CCn2c1nc1c(Br)c(Br)c(Br)c(Br)c12,
+[C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][O][C][Ring1][Ring2][C][Ring1][Branch2],C=C(C)C1CCC2(C)OC2C1,7.0,CCEFMUBVSUDRLG-UHFFFAOYSA-N,91496.0,This molecule is an epoxide resulting from the formal epoxidation of the cyclic double bond of limonene. It has a role as a plant metabolite. It is a limonene monoterpenoid and an epoxide.,CHEMBL2268547,,
+[N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],NC(=O)C1Cc2ccccc2CN1C(=O)CC([NH3+])Cc1ccccc1F,7.0,OEVYDSSAPNIURZ-UHFFFAOYSA-O,,,,NC(=O)C1Cc2ccccc2CN1C(=O)CC([NH3+])Cc1ccccc1F,
+[C][C][=C][C][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][NH3+1][C][Branch2][Ring1][=N][C][=N][N][C][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring2][Ring1],Cc1ccc(C(=O)N(CCC[NH3+])C(c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1,7.0,IKORZPHBTIOSSU-UHFFFAOYSA-O,,,,Cc1ccc(C(=O)N(CCC[NH3+])C(c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1,
+[O][=C][Branch1][Ring1][N][O][C][Branch1][C][O][C][Branch1][C][O][C][O],O=C(NO)C(O)C(O)CO,7.0,SJYJPXDRLWCEKB-UHFFFAOYSA-N,,,,O=C(NO)C(O)C(O)CO,
+[O][=C][Branch1][C][O-1][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][C][O],O=C([O-])Cc1cn2c(n1)C(O)C(O)C(O)C2CO,7.0,FOWXVHLJDQDRHS-UHFFFAOYSA-M,,,,O=C([O-])Cc1cn2c(n1)C(O)C(O)C(O)C2CO,
+[C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][O][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][C][=C][Ring1][=C][Ring1][Branch2],Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12,7.0,MSOLROYRAHCJNK-UHFFFAOYSA-N,5795340.0,This molecule is a hydroxycoumarin.,CHEMBL273101,,
+[Br][C][C][=N][N][C][Branch1][O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],Brc1cnn2c(NCc3cncnc3)cc(-c3ccccc3)cc12,7.0,IBUPHWYGVDAASU-UHFFFAOYSA-N,,,,Brc1cnn2c(NCc3cncnc3)cc(-c3ccccc3)cc12,
+[Br][C][=C][N][=C][C][Branch1][O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],Brc1cnc2c(NCc3cncnc3)cc(-c3ccccc3)cn12,7.0,LZLKFNBMXXLTLX-UHFFFAOYSA-N,,,,Brc1cnc2c(NCc3cncnc3)cc(-c3ccccc3)cn12,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#C][O][C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C],CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)[O-])C(C)C)cc3)cc2)cc1,7.0,JGTIIKHYSZFICL-UHFFFAOYSA-M,,,,CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)[O-])C(C)C)cc3)cc2)cc1,
+[O][=C][C][C][Branch2][Branch1][=N][C][=C][C][=C][Branch2][Ring2][P][C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O][C][=C][Ring2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring2][Branch2],O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3nc(-c4ccccc4)c[nH]3)cc2)S(=O)(=O)N1,7.0,WAMRMRXFJBBXMX-UHFFFAOYSA-N,,,CHEMBL403908,,158346.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][C][N][C][Ring1][Branch1][=O],CC(C)CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)NC(CCC(=O)C1CC1)CC1CCNC1=O,7.0,QIMPWBPEAHOISN-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)NC(CCC(=O)C1CC1)CC1CCNC1=O,
+[C][C][Branch2][Ring2][Ring2][N][C][=C][C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Branch1][C][C][C][O][=C][Ring1][O][=N][O][C][=Ring1][S][C][=N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(Nc1cc2c(-c3cc(Cl)cc(CCCO)c3)noc2cn1)c1ccccc1,7.0,MMGKIHLBFPJYJL-UHFFFAOYSA-N,,,,CC(Nc1cc2c(-c3cc(Cl)cc(CCCO)c3)noc2cn1)c1ccccc1,
+[O][=C][C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][F][N][=N][Ring2][Ring1][=Branch1],O=C1CC=C(Cc2ccc(Cl)c(Oc3ccccc3)c2F)N=N1,7.0,KIXWBZROTLZJOQ-UHFFFAOYSA-N,,,,O=C1CC=C(Cc2ccc(Cl)c(Oc3ccccc3)c2F)N=N1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)[O-],7.0,DGTFBNIQFQTJJA-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)[O-],
+[C][C][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],7.0,WWDAXNFJXBZQPQ-UHFFFAOYSA-O,,,,CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)[O-],
+[NH3+1][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],[NH3+]C(CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1,7.0,JGFCNVHEEMBVJG-UHFFFAOYSA-O,,,,[NH3+]C(CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1,
+[C][C][C][C][C][Branch2][Ring2][#C][C][NH2+1][C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,7.0,MQPXOVRKKPPKFZ-UHFFFAOYSA-P,,,,CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC,
+[C][N+1][Branch1][C][C][C][C][O][C][Branch1][C][O][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=N],C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1,7.0,JIWUESGGKYLPPG-UHFFFAOYSA-N,3585.0,This molecule is a member of morpholines.,CHEMBL268697,,
+[C][C][C][C][C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCCCC(CCS(=O)(=O)c1ccccc1)NC(=O)C1CCCCC1C(=O)c1ccc(Cl)cc1,7.0,GOPKEHWOLDXUST-UHFFFAOYSA-N,,,,CCCCC(CCS(=O)(=O)c1ccccc1)NC(=O)C1CCCCC1C(=O)c1ccc(Cl)cc1,
+[C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch2][Ring1][N][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][=C][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring2][Ring1][=N],CC=COC1(C(=O)[O-])CC(OC2(C(=O)[O-])CCC(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1,7.0,QEYQAMDNSCBCJU-UHFFFAOYSA-L,,,,CC=COC1(C(=O)[O-])CC(OC2(C(=O)[O-])CCC(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1,
+[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1],CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,7.0,MUMGGOZAMZWBJJ-UHFFFAOYSA-N,5408.0,This molecule is a 3-hydroxy steroid. It has a role as an androgen.,CHEMBL268313,,
+[N][=C][C][=N][C][Branch1][N][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1],N=Cc1nc(CCC[NH+]2CCCCC2)cc(C2CCCCCC2)n1,7.0,HEDOYJAEKKIGGV-UHFFFAOYSA-O,,,,N=Cc1nc(CCC[NH+]2CCCCC2)cc(C2CCCCCC2)n1,
+[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S],Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1,7.0,MNZJYJDKCYJKMU-UHFFFAOYSA-N,11561538.0,"cid is 11561538,compound_name is 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine,cid_paras is 11561538,Molecular_Weight is 453.9,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 453.1356380,Monoisotopic_Mass is 453.1356380,Topological_Polar_Surface_Area is 78.8,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 597,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1091999,,217585.0
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][S+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],O=S(=O)([O-])OC(C(O)C[S+]1CC(O)C(O)C1CO)C(O)C(O)C(O)CO,7.0,OMKXVFDVAGCPBS-UHFFFAOYSA-N,18423720.0,"cid is 18423720,compound_name is [1-[3,4-Dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate,cid_paras is 18423720,Molecular_Weight is 424.4,XLogP3 is -4.9,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 9,Exact_Mass is 424.07091854,Monoisotopic_Mass is 424.07091854,Topological_Polar_Surface_Area is 238,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0.0,Complexity is 512.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 8.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,O=S(=O)([O-])OC(C(O)C[S+]1CC(O)C(O)C1CO)C(O)C(O)C(O)CO,
+[N][C][=Branch1][C][=O][C][C][Branch2][Ring1][C][O][C][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][=N][S][C][=Ring1][S][N][C][=Branch1][C][=O][N][C][C][C][C][N+1][C][C][C][C][Ring1][Branch1],NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCC[N+]1CCCC1,7.0,PYAZIKSVDIAKBO-UHFFFAOYSA-N,,,,NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCC[N+]1CCCC1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring1][S][O][Ring2][Ring1][Ring1],O=C([O-])c1cc2cc3ccc4oc(C(=O)[O-])cc4c3cc2o1,7.0,IPFSIVVOJSEJOL-UHFFFAOYSA-L,,,,O=C([O-])c1cc2cc3ccc4oc(C(=O)[O-])cc4c3cc2o1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch2],NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1,7.0,NWXVSHBDWSMVNZ-UHFFFAOYSA-N,,,CHEMBL1233727,,228909.0
+[C][C][C][=C][Branch2][Ring2][Branch2][N][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=N][NH1][N][=Ring2][Ring1][O],Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(N4CC[NH+](C)CC4)ccc23)[nH]n1,7.0,VLOGKAVNBJBYON-UHFFFAOYSA-O,,,,Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(N4CC[NH+](C)CC4)ccc23)[nH]n1,
+[N][#C][C][N][C][=N][C][=N][C][Branch2][Ring1][N][N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][=N][Ring2][Ring1][#Branch1],N#CCNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1,7.0,FEBJYEFFVIDUNF-UHFFFAOYSA-N,,,CHEMBL1615182,,315514.0
+[C][C][N][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][Ring1][#C][C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C],CCn1c(=O)n(C2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21,7.0,NXTBLPPTZRPJCA-UHFFFAOYSA-N,,,CHEMBL1761282,,323710.0
+[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][Branch1][C][O][C][S][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][=Ring1][S][N][=C][Ring2][Ring1][=Branch2],COc1cccc(C(O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)c1,7.0,OOMQGPNBZOKNDH-UHFFFAOYSA-N,,,,COc1cccc(C(O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)c1,
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)[O-],7.0,BPCLDCNZBUYGOD-UHFFFAOYSA-L,,,,[NH3+]C(CCC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)[O-],
+[C][C][=Branch1][C][=O][O][C][C][Branch1][O][C][O][S][Branch1][C][N][=Branch1][C][=O][=O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=C][O][C][Branch1][C][C][=O],CC(=O)OC1C(COS(N)(=O)=O)OC(O)C(O)C1OC(C)=O,7.0,XQYNJXXCRGRITM-UHFFFAOYSA-N,,,,CC(=O)OC1C(COS(N)(=O)=O)OC(O)C(O)C1OC(C)=O,
+[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][S][C][Branch1][=C][C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring1][=C],O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-c2ccc3occc3c2)n1,7.0,YEUFJLDZFAPYER-UHFFFAOYSA-O,,,,O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-c2ccc3occc3c2)n1,
+[C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C([NH3+])CS)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,7.0,SECLQMUQFDMBEV-UHFFFAOYSA-O,,,,CC(NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C([NH3+])CS)C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,
+[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][O],Nc1ccccc1Nc1ccc2c(c1)CCc1ccccc1C2O,7.0,FJNNENIEUZSMOD-UHFFFAOYSA-N,,,,Nc1ccccc1Nc1ccc2c(c1)CCc1ccccc1C2O,
+[C][O][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][N][=C][C][NH1][C][=Branch1][C][=O][N][Branch1][=N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][=C][Ring2][Ring1][O],COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccn3)c12,7.0,VUVUVNZRUGEAHB-UHFFFAOYSA-N,52912189.0,This molecule is an imidazoquinoline.,,COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccn3)c12,
+[C][N][C][Branch1][Ring1][N][C][=NH1+1][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][Branch1][C][C][O],CNC(NC)=[NH+]CCCC(NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(N)=O)C(C)O)C(C)O,7.0,XAMAJFJLUOVWHO-UHFFFAOYSA-Q,,,,CNC(NC)=[NH+]CCCC(NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(N)=O)C(C)O)C(C)O,
+[O][C][C][C][NH2+1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1C[NH2+]C(O)C(O)C1O,7.0,BHOYFRIRWXBNHP-UHFFFAOYSA-O,,,,OCC1C[NH2+]C(O)C(O)C1O,
+[C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][O][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring2],COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1,7.0,KDOXKRDIRCHNDT-UHFFFAOYSA-M,,,,COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1,
+[C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][C][C][C][Ring1][P],c1cc2c(cc1Nc1ccc3nnnn3n1)CCC2,7.0,XUXHXRTXDKMOCI-UHFFFAOYSA-N,17431492.0,"CID is 17431492,compound_name is N-(2,3-Dihydro-1h-Inden-5-Yl)tetrazolo[1,5-B]pyridazin-6-Amine,cid_paras is 17431492,Molecular_Weight is 252.27,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 252.11234441,Monoisotopic_Mass is 252.11234441,Topological_Polar_Surface_Area is 68,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 324.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,c1cc2c(cc1Nc1ccc3nnnn3n1)CCC2,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)[O-],7.0,DQFJVCAYYMGPCO-UHFFFAOYSA-I,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(C)[NH3+])C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)[O-],
+[O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2],O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,7.0,IQPNAANSBPBGFQ-UHFFFAOYSA-N,5280445.0,"These molecules is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an anti-inflammatory agent and an immune system modulator as well as being active against several cancers. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a plant metabolite, a nephroprotective agent, an angiogenesis inhibitor, a c-Jun N-terminal kinase inhibitor, an anti-inflammatory agent, an apoptosis inducer, a radical scavenger and an immunomodulator. It is a 3'-hydroxyflavonoid and a tetrahydroxyflavone. It is a conjugate acid of a luteolin-7-olate.",CHEMBL151,,
+[C][S][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],CSc1nc(-c2ccc(C)cc2C)c2c(C#N)c[nH]c2n1,7.0,LXUVFEGNZXPXCA-UHFFFAOYSA-N,,,CHEMBL2158581,,363298.0
+[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][N][O][C][Branch1][C][C][=C][Ring1][=N][C][=C][C][=C][Branch1][#C][O][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#C],CCC(CC)(c1ccc(OCC(=O)NO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1,7.0,HLEDBIQBAUIWNJ-UHFFFAOYSA-N,,,CHEMBL5197918,,720744.0
+[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1],CNC(=O)C(Cc1cnc[nH]1)NC(=O)C[NH+](CCCc1ccccc1)CC(=O)[O-],7.0,QEPAXTJXHXPFJN-UHFFFAOYSA-N,,,,CNC(=O)C(Cc1cnc[nH]1)NC(=O)C[NH+](CCCc1ccccc1)CC(=O)[O-],
+[C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][#Branch2][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch2][#Branch1][P][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(C)=O)C(C)C)C(C)C)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C,7.0,YBOUSCRLHKINTH-UHFFFAOYSA-Q,,,,CCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(C)=O)C(C)C)C(C)C)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C,
+[C][C][O][P][=Branch1][C][=O][Branch2][Ring2][S][C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=C][C][C][C][=C][Ring2][Ring1][O][O][C][C],CCOP(=O)(COc1ccc(CCc2cnc3c(c2)C(=O)N(C)c2cccnc2N3CC)cc1)OCC,7.0,YVBXNGRTCURFDW-UHFFFAOYSA-N,,,CHEMBL2335856,,
+[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C][Ring1][S],Nc1ncc2c(n1)-c1c([nH]c3ccc(Br)cc13)CCC2,7.0,MEOWHQIIZUZBTO-UHFFFAOYSA-N,,,CHEMBL2334583,,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][=C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring2][=Branch2][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][O][C][Ring2][Branch1][Ring2][O],CC(=O)NC1C(OC2C(O)C(O)OC(CO)C2O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,7.0,BPCGIBLZVDENLU-UHFFFAOYSA-M,,,,CC(=O)NC1C(OC2C(O)C(O)OC(CO)C2O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O,
+[C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][C][=C][Ring2][Ring1][=Branch1][O][C][C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][O][N][=Ring1][O][C][C][Ring2][Ring2][N],CC(C)[NH+]1CCC(C(=O)Nc2c(OCCCOC3OC(CO)C(O)C(O)C3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1,7.0,OSTBNMJDSAVEFJ-UHFFFAOYSA-O,,,,CC(C)[NH+]1CCC(C(=O)Nc2c(OCCCOC3OC(CO)C(O)C(O)C3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1,
+[C][C][Branch2][Ring1][=N][N][C][=N][C][Branch1][P][C][=C][NH1][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][C][=C][Ring1][S][F][C][=Branch1][C][=O][N][Branch1][C][C][C],CC(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)N(C)C,7.0,RYLYZVYXGULJRD-UHFFFAOYSA-N,,,,CC(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)N(C)C,
+[C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch2][Branch1][Branch2][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N][C][O][C][Ring2][Ring2][=Branch1][=O],CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O,7.0,SJBGHIGDLWCJIO-UHFFFAOYSA-N,,,CHEMBL4116421,,
+[C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1],CC(=O)NC(CCC(N)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)[O-],7.0,YLRVTSLLDHNFFK-UHFFFAOYSA-L,,,,CC(=O)NC(CCC(N)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)[O-],
+[C][=C][C][Branch1][C][O][C][O][C][Branch2][Branch1][#Branch1][C][C][C][Branch2][Ring2][=N][C][=C][C][Branch1][C][C][C][C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][O][C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][C][C][C][Ring1][=N][O][O][Ring2][Ring1][Ring2][O][Ring2][Ring1][=N][C][C][C][Ring2][Ring2][C][O][C][Ring2][Ring2][#Branch1][C][Branch1][C][O][C][C][Branch1][C][C][C][O][C][Branch1][Branch2][C][C][C][C][O][Ring1][=Branch1][C][C][C][Ring1][O][C],C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)[O-])CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C,7.01,QNDVLZJODHBUFM-UHFFFAOYSA-M,,,,C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)[O-])CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C,
+[O][=C][C][=C][C][NH1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][O][=C][Ring1][N][C][=Ring1][#C][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O],O=C1C=Cc2[nH]c3cc(-c4ccccc4)c4c(c3c2C1)C(=O)NC4=O,7.01,ORVOJDDDYIXRPM-UHFFFAOYSA-N,,,,O=C1C=Cc2[nH]c3cc(-c4ccccc4)c4c(c3c2C1)C(=O)NC4=O,
+[C][N][Branch2][Branch1][#Branch1][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O],CN(c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(C(=O)c2ccccc2)c1)S(C)(=O)=O,7.01,WCVRLSCSQDAERN-UHFFFAOYSA-O,,,,CN(c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(C(=O)c2ccccc2)c1)S(C)(=O)=O,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][N][=C][C][=C][C][=C][Ring1][#C][C][=Ring1][=Branch2][Ring1][=Branch1],O=C1c2ccccc2-c2[nH]nc3cccc1c23,7.01,ACPOUJIDANTYHO-UHFFFAOYSA-N,8515.0,"This molecule is a member of the class of anthrapyrazoles that is anthra[1,9-cd]pyrazole substituted at position 6 by an oxo group. An inhibitor of c-Jun N-terminal kinase. It has a role as a c-Jun N-terminal kinase inhibitor, a geroprotector and an antineoplastic agent. It is an anthrapyrazole, a cyclic ketone and an aromatic ketone.",CHEMBL7064,,
+[C][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O],CC(=O)NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-])C(C)C)C(C)O,7.01,JRQOOZRZJOANGQ-UHFFFAOYSA-M,,,,CC(=O)NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-])C(C)C)C(C)O,
+[C][N][C][=N][C][=C][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Ring1][Branch2][C][Branch1][Ring2][C][C][O][=C][Ring1][#C][NH1][Ring2][Ring1][C],CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3c(CCO)c2[nH]1,7.01,VKUWLKQBGXDONE-UHFFFAOYSA-O,,,,CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3c(CCO)c2[nH]1,
+[C][C][C][C][C][C][C][=C][C][C][Branch1][=Branch2][C][C][=C][C][C][C][C][O][C][C][O][C][Ring1][=C][C][Ring1][Ring2][Ring1][Branch1],CCCCCCC=CC1C(CC=CCCCCO)C2C3OC1C32,7.01,JRAJDQBTNFAQDG-UHFFFAOYSA-N,,,,CCCCCCC=CC1C(CC=CCCCCO)C2C3OC1C32,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],7.01,QPQNJAXBPHVASB-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][NH1][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch1],COC(=O)c1ccc(Cl)c(NC(=O)c2cc3cnc(OC)nc3[nH]c2=O)c1,7.01,SIVLENRHVVVPKJ-UHFFFAOYSA-N,,,CHEMBL3094442,,399085.0
+[C][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1+1][Branch1][C][C][C][Ring2][Ring1][N][Branch1][C][C][C],CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C(N)=[NH2+])cc1)[NH+](C)C2(C)C,7.02,HQVPEQYGMUJQHM-UHFFFAOYSA-P,,,,CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C(N)=[NH2+])cc1)[NH+](C)C2(C)C,
+[NH3+1][C][C][C][C][NH1+1][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][NH1][C][=Ring1][O][Ring1][#C][C][C][Ring2][Ring1][=N],[NH3+]CC1CC[NH+](CC(=O)Nc2cccc3c2C(=O)c2c(C4CCCCC4)n[nH]c2-3)CC1,7.02,AITZHKQVQNLKHI-UHFFFAOYSA-P,,,,[NH3+]CC1CC[NH+](CC(=O)Nc2cccc3c2C(=O)c2c(C4CCCCC4)n[nH]c2-3)CC1,
+[C][C][Branch1][C][C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][#C],CC(C)c1cnc(NC(=O)Cc2cccnc2)s1,7.02,WQZOOPQQADNJEG-UHFFFAOYSA-N,,,,CC(C)c1cnc(NC(=O)Cc2cccnc2)s1,
+[O][=C][Branch2][Ring1][N][C][NH1+1][C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][=C][C][O][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F],O=C(C[NH+]1CC(NC(=O)c2ccc(Cl)s2)CC1CO)Nc1ccc(-n2ccccc2=O)cc1F,7.02,FMLMGXAAZAZCMG-UHFFFAOYSA-O,,,,O=C(C[NH+]1CC(NC(=O)c2ccc(Cl)s2)CC1CO)Nc1ccc(-n2ccccc2=O)cc1F,
+[N][=C][C][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][Ring1][#C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][=N][C][C][Ring2][Ring2][Ring2],N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(C(F)(F)F)cc3)CC2)CC1,7.02,ACNGWBKPMPBISI-UHFFFAOYSA-N,,,,N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(C(F)(F)F)cc3)CC2)CC1,
+[N][=C][C][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][Ring1][#C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][=N][C][C][Ring2][Ring2][Ring2],N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(C(F)(F)F)cc3)CC2)CC1,7.02,ACNGWBKPMPBISI-UHFFFAOYSA-N,,,,N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(C(F)(F)F)cc3)CC2)CC1,
+[C][C][Branch1][C][C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][S][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1],CC(C)c1c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-],7.02,IYYNBGFAAGBIAX-UHFFFAOYSA-M,,,,CC(C)c1c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-],
+[C][C][=C][C][=C][Branch2][Branch1][#Branch2][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=C][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=N][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring2][#Branch1],Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc([N+](=O)[O-])cc34)c2)cc1,7.02,CWMPJFRIKZETON-UHFFFAOYSA-N,,,CHEMBL568874,,204340.0
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][=C],COc1cc2c(cc1OC)CN(S(N)(=O)=O)CC2,7.02,YDCHIXAESCPAOW-UHFFFAOYSA-N,43132043.0,"CID is 43132043,compound_name is 6,7-Dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide,cid_paras is 43132043,Molecular_Weight is 272.32,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 272.08307817,Monoisotopic_Mass is 272.08307817,Topological_Polar_Surface_Area is 90.2,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 381.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1089044,,215744.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P],NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,7.02,YJQZNWPYLCNRLP-UHFFFAOYSA-N,310360.0,"CID is 310360,compound_name is 4-{[(4-Fluorophenyl)carbamoyl]amino}benzenesulfonamide,cid_paras is 310360,Molecular_Weight is 309.32,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 309.05834059,Monoisotopic_Mass is 309.05834059,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 450.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1615281,,315533.0
+[C][O][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C],COc1ccc(OCCc2ccccc2)cc1Cc1cnc2nc(N)nc(N)c2c1C,7.02,VSDLZXWDJQMRIQ-UHFFFAOYSA-N,,,,COc1ccc(OCCc2ccccc2)cc1Cc1cnc2nc(N)nc(N)c2c1C,
+[C][O][C][=C][C][=C][Branch1][P][N][=C][Branch1][C][S][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C],COc1ccc(N=C(S)NCCCn2ccnc2)cc1OC,7.02,FZQXMGLQANXZRP-UHFFFAOYSA-N,6539196.0,"cid is 6539196,compound_name is 1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea,cid_paras is 6539196,Molecular_Weight is 320.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 320.13069707,Monoisotopic_Mass is 320.13069707,Topological_Polar_Surface_Area is 92.4,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 346,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL201747,,122688.0
+[C][C][C][=C][Branch2][Ring1][S][N][C][=Ring1][Branch1][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][Ring1][#C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=N][=O],Cc1c2c(n3c1CCC[NH+]1CCCC1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,7.02,WQTXERXALASGRT-UHFFFAOYSA-O,,,,Cc1c2c(n3c1CCC[NH+]1CCCC1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,
+[C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=NH2+1][N][Ring2][Ring1][=Branch2],CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC2CC2C(=[NH2+])N1,7.02,MELPDVINWCDKRF-UHFFFAOYSA-O,,,,CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC2CC2C(=[NH2+])N1,
+[C][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][NH2+1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][Ring2],C#Cc1cccc(C[NH2+]CCCNC(=O)Nc2ccsc2)c1,7.02,NIXVRUOYNFTKQD-UHFFFAOYSA-O,,,,C#Cc1cccc(C[NH2+]CCCNC(=O)Nc2ccsc2)c1,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(CCc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-],7.03,FZVSYVGZSPLVCC-UHFFFAOYSA-P,,,,[NH3+]CCCCC([NH3+])C(=O)NC(CCc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2],CCS(=O)(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1,7.03,DSXLGZNVVMZNSK-UHFFFAOYSA-O,,,,CCS(=O)(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1,
+[O][=C][Branch2][Ring2][Branch1][C][N+1][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F],O=C(C[N+]1=CC(NC(=O)c2ccc(Cl)s2)CC1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F,7.03,XHFZWXAWZAONIM-UHFFFAOYSA-O,,,,O=C(C[N+]1=CC(NC(=O)c2ccc(Cl)s2)CC1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F,
+[C][C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][Branch1][C][C][O],CCC(C)C(NC(=O)C([NH3+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)O)C(C)O,7.03,RSCILMZKSRNPHR-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C([NH3+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)O)C(C)O,
+[C][C][=C][C][Branch2][Ring1][=N][O][C][C][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][=N][O][C][=Ring1][=N][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Branch1][C][C][C][Ring1][=Branch2][=C][Ring1][=N],Cc1cc(OCc2c(-c3c(Cl)cncc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)[O-])cn(C)c2c1,7.03,JTRRVYQZHXAOGI-UHFFFAOYSA-M,,,,Cc1cc(OCc2c(-c3c(Cl)cncc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)[O-])cn(C)c2c1,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][Cl],CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)cc1Cl,7.03,VZBRCRRODKYBEF-UHFFFAOYSA-N,,,CHEMBL512949,,
+[O][=C][Branch2][Ring2][Ring2][C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][N][O],O=C(CC(Cc1cccc(O)c1)C(=O)NC1c2ccccc2CC1O)NO,7.03,VXDKQRWTOJFQKH-UHFFFAOYSA-N,,,,O=C(CC(Cc1cccc(O)c1)C(=O)NC1c2ccccc2CC1O)NO,
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][P],CCCCN(CCCC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,7.03,JPMPCSZOVMUPRZ-UHFFFAOYSA-O,,,,CCCCN(CCCC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,
+[C][C][=N][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][#C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#C][S][Ring2][Ring2][C],Cc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)[O-])C(=O)[O-])cc3)cc2s1,7.03,SGFJAJFBGVAOFW-UHFFFAOYSA-L,,,,Cc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)[O-])C(=O)[O-])cc3)cc2s1,
+[O][C][C][O][C][Branch1][=N][O][C][C][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][C][O],OCC1OC(OCC#Cc2cccnc2)C(O)C(O)C1O,7.03,GMPRLXFHQUHVDW-UHFFFAOYSA-N,,,,OCC1OC(OCC#Cc2cccnc2)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)[O-],7.03,ROHFNLRQFUQHCH-UHFFFAOYSA-N,5255803.0,"This molecule is a natural product found in Populus tremula, Synechocystis, and other organisms with data available.",CHEMBL46575,,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2][=O],CN1C(=[NH2+])NC2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)C1=O,7.03,LASIJFPKQNWUQE-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)C1=O,
+[C][O][C][C][C][N][Branch2][Ring2][Ring2][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=C][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O],COC1CCN(c2nccc(Nc3cc4c(ccn4C4CCCC4)cn3)n2)CC1,7.03,BYMFSZLMPVZBJV-UHFFFAOYSA-N,,,CHEMBL3354189,,430747.0
+[C][C][C][C][C][C][=C][C][C][=C][C][C][=C][C][C][=C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-],7.04,YZXBAPSDXZZRGB-UHFFFAOYSA-M,5460265.0,"This molecule is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. It has a role as a human metabolite. It is an icosanoid anion, an icosatetraenoate and a long-chain fatty acid anion. It is functionally related to an 11-HPETE(1-). It is a conjugate base of an arachidonic acid.",,CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-],
+[C][C][O][C][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)[O-],7.04,WMUIIGVAWPWQAW-UHFFFAOYSA-M,,,,CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)[O-],
+[C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,7.04,VQJHOPSWBGJHQS-UHFFFAOYSA-N,24466.0,"This molecule is a diaminopyrimidine folate antagonist with potential antineoplastic activity.  This molecule inhibits dihydrofolate reductase, resulting in decreased cellular folate metabolism and cell growth; it also inhibits histamine-N-methyltransferase, resulting in decreased histamine catabolism. Lipid-soluble metoprine is capable of crossing the blood-brain barrier. (NCI04)",CHEMBL264373,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=C][CH0][S][C][C][O][C][C][O][C][Ring1][=Branch2][Ring1][=Branch1][=C][N][=C][Ring1][#C][N][C][=C][Ring2][Ring1][=Branch1],NC(=O)c1ccc(-c2cc([C]3SCC4OCCOC34)cnc2N)cc1,7.04,URLORHAQBUPJRZ-UHFFFAOYSA-N,,,,NC(=O)c1ccc(-c2cc([C]3SCC4OCCOC34)cnc2N)cc1,
+[N][C][=N][C][=C][C][Branch2][Ring1][O][C][C][=C][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][N][C][=Ring1][S][=N][Ring2][Ring1][=Branch1],Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1,7.04,AQVFETGXIRKVAQ-UHFFFAOYSA-N,,,CHEMBL409038,,
+[O][=C][Branch2][Ring2][Ring2][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1],O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,7.04,FYDPGAJRQXSCCK-UHFFFAOYSA-O,,,,O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,
+[C][C][C][=C][Branch2][Ring2][Ring2][N][C][=Ring1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][Ring1][#C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=N][=O],Cc1c2c(n3c1CCCN(C)C(=O)C(C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,7.04,QPCQIBFESZKAHD-UHFFFAOYSA-N,,,,Cc1c2c(n3c1CCCN(C)C(=O)C(C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,
+[C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=N][C][Branch1][Ring1][C][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][Ring1][#Branch2],CCCOc1ccc(S(=O)(=O)N2CC[N+](C)CC2)cc1-c1nc(CC)c(F)c(=O)[nH]1,7.04,SFWSNTLYWIPQLD-UHFFFAOYSA-N,,,,CCCOc1ccc(S(=O)(=O)N2CC[N+](C)CC2)cc1-c1nc(CC)c(F)c(=O)[nH]1,
+[C][C][Branch2][Ring1][Ring1][N][=N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],CC(N=NC(=O)c1cc(Br)ccc1O)c1nc2ccccc2[nH]1,7.04,NQBYUYQWCOSADV-UHFFFAOYSA-N,,,,CC(N=NC(=O)c1cc(Br)ccc1O)c1nc2ccccc2[nH]1,
+[C][C][Branch1][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][O][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][#Branch1][N][C][Ring2][Ring1][Branch2][=O][C][=Branch1][C][=O][N][C][Ring2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][Ring2][#Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][#Branch1][=N][O],CC(C)CCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)CC2NC(=O)C([NH3+])c5ccc(O)c(c5)Oc5cc(O)cc(c5)C(NC2=O)C(=O)NC4C(=O)NC2C(=O)NC(C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc2ccc4O)C(O)c2ccc(cc2)O3)OC(CO)C(O)C1O,7.04,SZFNIMMIPZANLW-UHFFFAOYSA-N,,,,CC(C)CCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)CC2NC(=O)C([NH3+])c5ccc(O)c(c5)Oc5cc(O)cc(c5)C(NC2=O)C(=O)NC4C(=O)NC2C(=O)NC(C(=O)NC(C(=O)[O-])c4cc(O)cc(O)c4-c4cc2ccc4O)C(O)c2ccc(cc2)O3)OC(CO)C(O)C1O,
+[C][C][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1,7.04,DUSPRZSUFQRSKK-UHFFFAOYSA-N,,,CHEMBL3091492,,399021.0
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccc2c(c1)nc(CCc1ncc3cccnn13)n2-c1ccccc1,7.04,UVMQXAHTUGJOHF-UHFFFAOYSA-N,,,CHEMBL3288411,,421425.0
+[NH3+1][C][Branch2][Ring1][P][C][C][=C][C][Branch1][C][I][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2][C][Branch1][C][I][=C][Ring1][P][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],7.04,AUYYCJSJGJYCDS-UHFFFAOYSA-N,861.0,This molecule is a phenylalanine derivative.,CHEMBL789,,16327.0
+[C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2],CC(=O)Nc1nc(C(=O)Nc2ccccc2N2CCCCC2)cs1,7.04,XPDNPGNUQDMFOW-UHFFFAOYSA-N,39005031.0,"CID is 39005031,compound_name is 2-(Acetylamino)-N-[2-(Piperidin-1-Yl)phenyl]-1,3-Thiazole-4-Carboxamide,cid_paras is 39005031,Molecular_Weight is 344.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 344.13069707,Monoisotopic_Mass is 344.13069707,Topological_Polar_Surface_Area is 103,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 456.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3103881,,400005.0
+[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][Branch1][C][O][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,7.04,JYGXADMDTFJGBT-UHFFFAOYSA-N,3640.0,This molecule is a 21-hydroxy steroid.,CHEMBL1730629,,
+[C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],CN(Cc1ccc(C(O)CO)cc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,7.04,LJBXWGVECYNLLM-UHFFFAOYSA-N,,,CHEMBL3355498,,431371.0
+[N][C][=Branch1][C][=O][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=O)CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],7.05,ZQCVMVCVPFYXHZ-UHFFFAOYSA-P,,,,NC(=O)CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][#C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][NH1][C][Branch1][C][N][=N][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,7.05,LTKHPMDRMUCUEB-UHFFFAOYSA-L,,,,C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][S][C][C][C][Branch2][Branch2][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][#Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)O)C(=O)[O-],7.05,LQKXSXAERTZEGG-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CO)C(C)O)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1][Ring1][N][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1,7.05,QZKOOEFIMWKZPK-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][=C][Ring2][Ring1][N],COc1cccc(Cn2c(C(=O)NC3CC[NH+](C(C)C)CC3)cc3ccccc32)c1,7.05,GIPCBGDQVGKMPO-UHFFFAOYSA-O,,,,COc1cccc(Cn2c(C(=O)NC3CC[NH+](C(C)C)CC3)cc3ccccc32)c1,
+[NH3+1][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],[NH3+]C(CC(=O)N1CCCC1CNC(=O)c1ccccc1)Cc1ccccc1F,7.05,ANQHSFFUNMTTRS-UHFFFAOYSA-O,,,,[NH3+]C(CC(=O)N1CCCC1CNC(=O)c1ccccc1)Cc1ccccc1F,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)O)C(C)C,7.05,BDPAGGYJECZUHI-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)O)C(C)C,
+[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#C],CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2,7.05,WPAPODFGOZXFLG-UHFFFAOYSA-N,6914629.0,"cid is 6914629,compound_name is 6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one,cid_paras is 6914629,Molecular_Weight is 385.5,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 385.21138974,Monoisotopic_Mass is 385.21138974,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 546,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL400431,,
+[C][C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][=Branch1][C][=O][O][C][C],CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OCC,7.05,VHLMZWXTBDMYOE-UHFFFAOYSA-M,,,,CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OCC,
+[C][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C],CCCCC(NC(=O)C(Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NC,7.05,IPZOKQNUWWOCTK-UHFFFAOYSA-N,,,,CCCCC(NC(=O)C(Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NC,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,7.05,QTFCKBFCXDAZIU-UHFFFAOYSA-N,,,CHEMBL445162,,
+[C][C][C][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2],CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,7.05,WYZWZEOGROVVHK-UHFFFAOYSA-N,5033.0,This molecule is a macrocyclic antifungal antibiotic that inhibits signal-dependent transcriptional activation and induces differentiation in leukemia. (NCI),CHEMBL3972342,,
+[C][O][C][=C][C][Branch2][Ring2][Ring1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C],COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1,7.05,IKCRYIPVXLGUJT-UHFFFAOYSA-N,,,CHEMBL1213168,,226790.0
+[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O],Oc1cc(Cl)cc(Cl)c1O,7.05,XSXYVLIPQMXCBV-UHFFFAOYSA-N,26173.0,This molecule is a dichlorocatechol carrying chloro groups at positions 3 and 5.,,Oc1cc(Cl)cc(Cl)c1O,
+[C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(=O)NC(CCC(N)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)[O-],7.05,BCCDKMOBPHLFBZ-UHFFFAOYSA-L,,,,CC(=O)NC(CCC(N)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)[O-],
+[C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][NH3+1],C=C(C)CCCC(C)CC[NH3+],7.05,ACEPQPCFWAWEGJ-UHFFFAOYSA-O,,,,C=C(C)CCCC(C)CC[NH3+],
+[NH3+1][C][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2],[NH3+]C(Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1,7.05,JFWNERIMAUEHNN-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1,
+[C][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][C][C][N][C][=C][Branch2][Ring1][Branch1][C][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2][N][=N][Ring2][Ring1][Ring1][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],Cc1ccc2oc(=O)n(CCCCn3cc(CCCCCC4SCC5NC(=O)NC54)nn3)c2c1,7.05,LIWDYWLHGFRYPL-UHFFFAOYSA-N,,,,Cc1ccc2oc(=O)n(CCCCn3cc(CCCCCC4SCC5NC(=O)NC54)nn3)c2c1,
+[C][NH1+1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N+1][Branch1][C][C][Branch1][C][C][C],C[NH+](CCC(=O)[O-])[N+](C)(C)C,7.05,OXDNEURQROTIRE-UHFFFAOYSA-N,,,,C[NH+](CCC(=O)[O-])[N+](C)(C)C,
+[O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Oc1ccc(O)cc1,7.05,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,785.0,"This molecule appears as light colored crystals or solutions. May irritate the skin, eyes and mucous membranes. Mildly toxic by ingestion or skin absorption., This molecule is a benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has a role as a cofactor, a carcinogenic agent, an Escherichia coli metabolite, a human xenobiotic metabolite, a skin lightening agent, an antioxidant and a mouse metabolite. It is a benzenediol and a member of hydroquinones., This molecule is a topical lightening product found in  OTC products, and is used to correct skin discoloration associated with disorders of hyperpigmentation including melasma, post-inflammatory hyperpigmention, sunspots, and freckles. It can be used alone, but is more frequently found in combination with other agents such as alpha-hydroxy acids, corticosteroids, retinoids, or sunscreen.    This molecule has come under scrutiny due to several complications associated with its use, including dermal irritation, exogenous onchronosis, and carginogenicity. As a result of these concerns, hydroquinone has been banned in the EU and UK., This molecule is a Melanin Synthesis Inhibitor. The mechanism of action of hydroquinone is as a Melanin Synthesis Inhibitor. The physiologic effect of hydroquinone is by means of Depigmenting Activity., This molecule is used as a developing agent in photography and as an antioxidant in rubber and food. Tinnitus (ringing in the ears), dizziness, headache, nausea, vomiting, dyspnea, erosion of the gastric mucosa, edema of internal organs, cyanosis, convulsions, delirium, and collapse may result from the ingestion of a large amount of hydroquinone in humans. This molecule is also a skin irritant in humans. Chronic (long-term) occupational exposure to hydroquinone dust can result in eye irritation, corneal effects, and impaired vision. No information is available on the reproductive, developmental, or carcinogenic effects of hydroquinone in humans. There was some evidence of carcinogenic activity in orally-exposed rodents. Increased skin tumor incidence has been reported in mice treated dermally. EPA has not classified hydroquinone for carcinogenicity., This molecule is produced as an inhibitor, an antioxidant, and an intermediate in the synthesis of dyes, motor fuels, and oils; in photographic processing; and naturally in certain plant species, This molecule is a phenol derivative with antioxidant properties that can cause toxicity in several organs, notably the kidney. Used as a topical treatment for skin hyperpigmentation and in various cosmetic products, it is metabolized mainly to glutathione conjugates and forms mutagenic DNA adducts in in-vitro systems. (NCI04), This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Spiranthes sinensis, Podocarpus salignus, and other organisms with data available., This molecule is an aromatic organic compound which is a type of phenol. Hydroquinone is commonly used as a biomarker for benzene exposure. The presence of hydroquinone in normal individuals stems mainly from direct dietary ingestion, catabolism of tyrosine and other substrates by gut bacteria, ingestion of arbutin containing foods, cigarette smoking, and the use of some over-the-counter medicines. In human medicine, hydroquinone is used as a topical application in skin whitening to reduce the color of skin. In 2006, the United States Food and Drug Administration revoked its previous approval of hydroquinone and proposed a ban on all over-the-counter preparations. The FDA stated that hydroquinone cannot be ruled out as a potential carcinogen. This conclusion was reached based on the extent of absorption in humans and the incidence of neoplasms in rats in several studies where adult rats were found to have increased rates of tumours, including thyroid follicular cell hyperplasias, anisokaryosis, mononuclear cell leukemia, hepatocellular adenomas and renal tubule cell adenomas. Numerous studies have revealed that hydroquinone can cause exogenous ochronosis, a disfiguring disease in which blue-black pigments are deposited onto the skin, if taken orally; however, skin preparations containing the ingredient are administered topically. The FDA has classified hydroquinone currently as a safe product, as currently used. (Wikipedia)",CHEMBL537,,
+[C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring1][=N][=O][=C][C][=C][Ring2][Ring1][Branch1][O],COc1cc(C=C2SC(Nc3ccccc3Cl)=NC2=O)ccc1O,7.05,CEYSJUACBKYCKN-UHFFFAOYSA-N,,,,COc1cc(C=C2SC(Nc3ccccc3Cl)=NC2=O)ccc1O,
+[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH2+1][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring2][C],Cc1ccc(S(=O)(=O)NC2C[NH2+]CC(C(=O)NCC3c4ccccc4Oc4ccccc43)C2)cc1,7.05,SOEKUZSTSXYGKH-UHFFFAOYSA-O,,,,Cc1ccc(S(=O)(=O)NC2C[NH2+]CC(C(=O)NCC3c4ccccc4Oc4ccccc43)C2)cc1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][S][Ring1][=C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=C][=O],CN1C(=[NH2+])NC2(c3ccc(-c4ccc(F)c(C#N)c4)s3)CN(c3ccccc3)CC2C1=O,7.05,DWVJKKOFIHHAKC-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC2(c3ccc(-c4ccc(F)c(C#N)c4)s3)CN(c3ccccc3)CC2C1=O,
+[C][O][C][=C][C][=C][Branch2][Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring2][Ring2][=Branch1],COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,7.05,BDUHCSBCVGXTJM-UHFFFAOYSA-N,216345.0,This molecule is a stilbenoid.,CHEMBL211045,,129436.0
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][C][C][=C][Ring1][N][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1,7.05,NETXMUIMUZJUTB-UHFFFAOYSA-N,135564749.0,"This molecule has been investigated for the treatment of Diabetes, Atherosclerosis, and Coronary Artery Disease.",CHEMBL2393130,,
+[C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][Ring1][=N][N][C][Branch1][C][C][=O],COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,7.05,KEQWFKGIUJHEIA-UHFFFAOYSA-N,,,,COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,
+[C][C][S][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][Ring2][Ring1][N],Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2,7.05,DNVXATUJJDPFDM-UHFFFAOYSA-N,49871817.0,"This molecule is an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound and a tert-butyl ester.",CHEMBL2132936,,361256.0
+[O][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][#Branch1],O=c1cc[nH]c(=O)[nH]1,7.06,ISAKRJDGNUQOIC-UHFFFAOYSA-N,1174.0,"This molecule is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen. It is a pyrimidine nucleobase and a pyrimidone. It is a tautomer of a (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Ficus septica, Fritillaria cirrhosa, and other organisms with data available.",CHEMBL566,,
+[C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][S][=C][Ring2][Ring1][O],Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1,7.06,CEXBEGBNDJVZPK-UHFFFAOYSA-N,15942652.0,"cid is 15942652,compound_name is 2-(3,4-Dihydroxyphenyl)-8-(1,1-Dioxidoisothiazolidin-2-Yl)-3-Hydroxy-6-Methyl-4h-Chromen-4-One,cid_paras is 15942652,Molecular_Weight is 403.4,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 2,Exact_Mass is 403.07257305,Monoisotopic_Mass is 403.07257305,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 774,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL232557,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch2],CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1,7.06,DTDZLJHKVNTQGZ-UHFFFAOYSA-N,,,CHEMBL3392645,,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2],O=C([O-])CCCCC1SCC2NC(=O)NC21,7.06,YBJHBAHKTGYVGT-UHFFFAOYSA-M,,,,O=C([O-])CCCCC1SCC2NC(=O)NC21,
+[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][NH2+1][Ring1][Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],c1ccc(Cc2ccc(OCC3CCC[NH2+]3)cc2)cc1,7.06,NXNMORHGFGYRDN-UHFFFAOYSA-O,,,,c1ccc(Cc2ccc(OCC3CCC[NH2+]3)cc2)cc1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][C][=Branch1][C][=O][N][=C][Branch1][=C][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][NH1][C][=Ring1][=C][Ring1][P],Cc1ccccc1-n1ncc2c(=O)nc(CC(C)C(F)(F)F)[nH]c21,7.06,MEHMZERICUDVHA-UHFFFAOYSA-N,,,,Cc1ccccc1-n1ncc2c(=O)nc(CC(C)C(F)(F)F)[nH]c21,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][N][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][#C],COc1cc2c(cc1OC)C(C)N(S(N)(=O)=O)CC2,7.06,GUJQIHRSATWPQA-UHFFFAOYSA-N,,,CHEMBL1089045,,215745.0
+[C][C][C][C][O][C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=N][Ring2][Ring1][=Branch2],CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,7.06,RHWKPHLQXYSBKR-UHFFFAOYSA-N,54726191.0,"This molecule is a human immunodeficiency virus (HIV) integrase inhibitor, the third in this class of agents that target the viral integrase. This molecule is used only in combination with other antiretroviral agents in the treatment of HIV infection, and it has had limited use. This molecule is associated with a low rate of serum aminotransferase elevations during therapy, but has not been linked to instances of acute, clinically apparent liver injury.",,CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,
+[N][C][=N][N+1][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3cc(S(N)(=O)=O)ccc3c2[nH]1,7.06,PTHDANSJEUQQEL-UHFFFAOYSA-O,,,,Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3cc(S(N)(=O)=O)ccc3c2[nH]1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][Branch1][P][O][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][Branch2][Ring2][N][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Ring2][Ring2][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Ring2][=C][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,7.06,NIGUVXFURDGQKZ-UHFFFAOYSA-M,145944485.0,This molecule is a glucosamine oligosaccharide and a monocarboxylic acid anion.,,CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(NC(C)=O)C3OC3OC(C)C(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C,7.06,CTZWJKURUISMPA-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C,
+[C][O][C][=C][C][=C][Branch2][Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring2][Ring2][=Branch1],COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,7.06,BDUHCSBCVGXTJM-UHFFFAOYSA-N,216345.0,This molecule is a stilbenoid.,CHEMBL211045,,129436.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][#Branch2][C][NH2+1][C][C][S+1][Branch1][C][O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2][O][=C][Ring2][Ring2][Ring1],CC(C)(C)c1cccc(C[NH2+]C2C[S+](O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1,7.06,FIGZXJAJTJEXHP-UHFFFAOYSA-O,,,,CC(C)(C)c1cccc(C[NH2+]C2C[S+](O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1,
+[N][C][=C][C][=C][Branch2][Branch1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][#C],Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cn1,7.06,KSFOBWMWXKUTRU-UHFFFAOYSA-N,,,CHEMBL3114000,,401884.0
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,7.07,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][=N][C][Branch1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][O][F],CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccccc2C(=O)[O-])c1F,7.07,BUZNVJZUYOBGFM-UHFFFAOYSA-N,,,CHEMBL364066,,118023.0
+[O][=C][NH1][C][=N][C][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,7.07,IWKXDMQDITUYRK-UHFFFAOYSA-O,,,,O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,
+[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring1][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][NH1][Ring1][P],O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1,7.07,PDJZASCRQRBYQS-UHFFFAOYSA-N,,,CHEMBL220320,,
+[N][#C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][Cl][=C][Ring1][N],N#Cc1ccc(Cn2cncn2)cc1-c1ccc(OS(N)(=O)=O)c(Cl)c1,7.07,ZUTFDMVDCHXOFA-UHFFFAOYSA-N,,,CHEMBL592131,,208719.0
+[C][C][C][Branch1][Ring1][C][C][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1C=C(C(=O)[O-])CC([NH3+])C1NC(C)=O,7.07,NENPYTRHICXVCS-UHFFFAOYSA-N,,,CHEMBL3417720,,
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CCNC(=O)c1ccc(S(N)(=O)=O)cc1,7.07,TVIHIVRFUPNIRD-UHFFFAOYSA-N,,,CHEMBL310253,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C],COc1ccccc1NC(=O)NC(C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C,7.07,SGGVRJBZDBEGBH-UHFFFAOYSA-N,,,,COc1ccccc1NC(=O)NC(C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][N][Ring2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(C)CC)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C,7.07,HCBVQIMSABZJDK-UHFFFAOYSA-S,,,,CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CCCC[NH3+])C(C)CC)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,7.07,RJKFOVLPORLFTN-UHFFFAOYSA-N,4920.0,This molecule is a corticosteroid hormone.,CHEMBL125608,,
+[C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][S][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=N],Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)[O-])cc3)cc2C(=O)[O-])cc1,7.07,ZZUNAJGLWXHEFZ-UHFFFAOYSA-L,,,,Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)[O-])cc3)cc2C(=O)[O-])cc1,
+[C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCCC(C(=O)[O-])N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1,7.07,BPTXICQAEGSTHS-UHFFFAOYSA-M,,,,CCCC(C(=O)[O-])N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1,
+[C][C][C][=C][Branch2][Ring1][=N][N][=N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C][Branch1][C][N][=C][C][Ring2][Ring1][=Branch2][=O],CC1C=C(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(N)=CC1=O,7.07,QZYVFFGOZZYKEJ-UHFFFAOYSA-N,,,,CC1C=C(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(N)=CC1=O,
+[O][=C][Branch2][Ring1][#C][N][C][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC(C(=O)[O-])c1ccc(O)cc1,7.07,GVEULWULTXBFPM-UHFFFAOYSA-L,,,,O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC(C(=O)[O-])c1ccc(O)cc1,
+[C][O][C][=C][C][Branch1][C][Br][=C][Branch2][=Branch1][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Branch1][C][O][C][N][Branch1][#C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Branch1][=Branch1][O][C],COc1cc(Br)c(C(=O)NC(Cc2cccc(Oc3ccccc3)c2)C(O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC,7.07,DQHKQRXAVNDAFY-UHFFFAOYSA-N,10819507.0,"cid is 10819507,compound_name is 2-bromo-N-[(2R,3S)-4-[2-(2,4-dichlorophenyl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide,cid_paras is 10819507,Molecular_Weight is 889.6,XLogP3 is 8.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 17,Exact_Mass is 887.13758,Monoisotopic_Mass is 887.13758,Topological_Polar_Surface_Area is 135,""Unit"":""Ų"",Heavy_Atom_Count is 58,Formal_Charge is 0,Complexity is 1350,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc(Br)c(C(=O)NC(Cc2cccc(Oc3ccccc3)c2)C(O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][Branch1][C][N][=O].[C][C][C][Branch1][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C=O)CC(N)=O.CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCC[NH2+]1)C(=O)NC(CC(C)C)C(=O)[O-],7.07,RKOBSVVFVKLFOF-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C=O)CC(N)=O.CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCC[NH2+]1)C(=O)NC(CC(C)C)C(=O)[O-],
+[O][=S][=Branch1][C][=O][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][=C],O=S(=O)(Nc1cccc(B(O)O)c1)c1cc(S(=O)(=O)c2ccccc2)cs1,7.08,YZOKHYPIQNIFRQ-UHFFFAOYSA-N,,,CHEMBL113381,,
+[N][#C][C][=C][C][=C][Branch2][Ring1][S][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2],N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1,7.08,WEXGHQDVDVWOIU-UHFFFAOYSA-N,,,CHEMBL430879,,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCC(=O)[O-],7.08,IPCSVZSSVZVIGE-UHFFFAOYSA-M,504166.0,"This molecule is a long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a fatty acid anion 16:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a hexadecanoic acid.",,CCCCCCCCCCCCCCCC(=O)[O-],
+[C][C][Branch2][Ring1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][NH2+1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(CCc1ccc(C(N)=O)cc1)[NH2+]CC(=O)c1ccc(F)cc1,7.08,OIWWNWQZJJKBTR-UHFFFAOYSA-O,,,,CC(CCc1ccc(C(N)=O)cc1)[NH2+]CC(=O)c1ccc(F)cc1,
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],CNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CC3)n2)cc1,7.08,MZWCVBFANHIPTJ-UHFFFAOYSA-N,,,,CNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CC3)n2)cc1,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1C=C(C(=O)[O-])CC([NH3+])C1NC(C)=O,7.08,NENPYTRHICXVCS-UHFFFAOYSA-N,,,CHEMBL3417720,,
+[C][C][C][=C][Branch2][Ring2][=N][N][C][=Ring1][Branch1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=C][C][Ring2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][P][=O],Cc1c2c(n3c1CCN(C(=O)C(C)[NH3+])CC(C)C(C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,7.08,JSSUIPOIXFFFQU-UHFFFAOYSA-O,,,,Cc1c2c(n3c1CCN(C(=O)C(C)[NH3+])CC(C)C(C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,
+[C][O][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2][=C][Branch1][C][Cl][C][=C][Ring1][#C][Cl],COc1cc(-c2cc(C)nc(N)n2)c(Cl)cc1Cl,7.08,KYSQWARAEPTJAQ-UHFFFAOYSA-N,,,CHEMBL1738736,,322880.0
+[C][O][C][=C][C][=C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2][=N][O][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C],COc1ccc2c(-n3c(=O)n(Cc4cccc(C5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1,7.08,FOYKYLQAKICGEN-UHFFFAOYSA-N,11591164.0,"cid is 11591164,compound_name is (5r)-5-(3-{[3-(6-Methoxy-1,2-Benzoxazol-3-Yl)-2-Oxo-2,3-Dihydro-1h-Benzimidazol-1-Yl]methyl}phenyl)-5-Methyl-1,3-Oxazolidine-2,4-Dione,cid_paras is 11591164,Molecular_Weight is 484.5,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 484.13828437,Monoisotopic_Mass is 484.13828437,Topological_Polar_Surface_Area is 114,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 902,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc2c(-n3c(=O)n(Cc4cccc(C5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1,
+[O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Ru+7][Ring1][O][Branch1][Ring2][N][=C][=S][S+1][C][C][S+1][Ring1][Branch2][C][C][S+1][Ring1][O][C][C][Ring1][=Branch2],O=C1NC(=O)c2cc3c(cc21)-c1cccc[n+]1[Ru+7]312(N=C=S)[S+]3CC[S+]1CC[S+]2CC3,7.08,SDHIEBJCFINXCH-UHFFFAOYSA-N,,,,O=C1NC(=O)c2cc3c(cc21)-c1cccc[n+]1[Ru+7]312(N=C=S)[S+]3CC[S+]1CC[S+]2CC3,
+[C][S][C][C][C][Branch2][=C][=Branch1][N][C][=Branch1][C][=O][C][Branch2][=N][Branch2][N][C][=Branch1][C][=O][C][Branch2][N][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Branch2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C([NH3+])Cc1ccccc1)C(C)C)C(C)C)C(C)O)C(=O)[O-],7.08,LTTQQERSDTYZMV-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C([NH3+])Cc1ccccc1)C(C)C)C(C)C)C(C)O)C(=O)[O-],
+[C][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][#C],Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,7.08,LCGNLQSOSJFLKR-UHFFFAOYSA-N,,,CHEMBL3727577,,511460.0
+[C][N+1][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N][Ring1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][C][=C][Ring2][Ring2][Branch1],C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(C(N)=[NH2+])c2)cc1,7.09,UFKJQTGPBFWMGT-UHFFFAOYSA-P,,,,C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(C(N)=[NH2+])c2)cc1,
+[C][C][O][C][=C][C][Branch1][=Branch2][O][C][C][C][O][C][Ring1][Branch1][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][O],CCOc1cc(OC2CCOC2)c(F)c(C(Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1,7.09,PGYOHIAQCFZQDK-UHFFFAOYSA-N,18551830.0,"cid is 18551830,compound_name is 2-[(4-Carbamimidoylphenyl)amino]-2-[5-ethoxy-2-fluoro-3-(oxolan-3-yloxy)phenyl]acetic acid,cid_paras is 18551830,Molecular_Weight is 417.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 417.16999904,Monoisotopic_Mass is 417.16999904,Topological_Polar_Surface_Area is 127,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 587.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCOc1cc(OC2CCOC2)c(F)c(C(Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1,
+[C][=C][C][=C][Branch2][Ring2][Ring2][C][O][C][=N][C][=N][C][Branch1][N][N][C][C][NH1+1][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][#C][C][=Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C],c1ccc(-c2oc3ncnc(NCC[NH+]4CC[NH2+]CC4)c3c2-c2ccccc2)cc1,7.09,PTILEOLOGGMFCS-UHFFFAOYSA-P,,,,c1ccc(-c2oc3ncnc(NCC[NH+]4CC[NH2+]CC4)c3c2-c2ccccc2)cc1,
+[N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][P][=C][Ring2][Ring1][Branch1],NC(=O)c1cnc2ccn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2c1,7.09,USLOIFPDNUDIEG-UHFFFAOYSA-N,,,CHEMBL561660,,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][P][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)[O-],7.09,JHNIEPKTQCJXMU-UHFFFAOYSA-N,,,,CC(C)CC(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C],C[NH2+]C(C)C(=O)NC(C(=O)N1CCC2CCC(NC(=O)C(c3ccccc3)c3ccccc3)C21)C(C)(C)C,7.09,BGWQMUKSEXDJIL-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CCC2CCC(NC(=O)C(c3ccccc3)c3ccccc3)C21)C(C)(C)C,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][#C][N][Branch1][Ring2][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][O][Ring1][P],CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,7.09,WTDWVLJJJOTABN-UHFFFAOYSA-N,11561383.0,This molecule has been investigated for the treatment of Hepatitis C.,CHEMBL1092581,,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl,7.09,JJTPPGUNMJMPLY-UHFFFAOYSA-N,,,CHEMBL466268,,
+[C][=C][C][=C][NH1][C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=N][C][=N][C][=N][NH1][C][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][#C][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],c1ccc2[nH]c(C3CCN(c4ncnc5n[nH]cc45)CC3)nc2c1,7.09,SAOVCWDCHHZCCL-UHFFFAOYSA-N,,,,c1ccc2[nH]c(C3CCN(c4ncnc5n[nH]cc45)CC3)nc2c1,
+[C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][S][=C][Branch1][C][C][C][=C][Ring2][Ring2][C][C][Branch1][C][N][=O],Cc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c(C)cc1C(N)=O,7.09,CHQGBLRVADDSPY-UHFFFAOYSA-N,,,CHEMBL2204517,,369088.0
+[O][C][C][O][C][Branch2][Ring1][S][O][C][C][Branch1][C][O][C][O][C][Branch1][P][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring1][P][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch2][O],OCC1OC(OC2C(O)COC(OC3COC(O)C(O)C3O)C2O)C(O)C1O,7.09,FUDXMJHOJWYSEJ-UHFFFAOYSA-N,78382559.0,This molecule is an oligosaccharide.,,OCC1OC(OC2C(O)COC(OC3COC(O)C(O)C3O)C2O)C(O)C1O,
+[O][=N+1][Branch1][C][O-1][C][=C][Branch1][S][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=N][O][N][=C][Ring2][Ring1][C][Ring1][Branch1],O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12,7.09,CDQUJZKBRAFWNG-UHFFFAOYSA-N,,,CHEMBL2311933,,373880.0
+[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch2][Ring1][=N][C][C][S][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][S][Ring2][Ring1][=Branch2],O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,7.09,MDJIPXYRSZHCFS-UHFFFAOYSA-N,3372016.0,"cid is 3372016,compound_name is N,N'-[sulfanediylbis(Ethane-2,1-Diyl-1,3,4-Thiadiazole-5,2-Diyl)]bis(2-Phenylacetamide),cid_paras is 3372016,Molecular_Weight is 524.7,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 524.11228755,Monoisotopic_Mass is 524.11228755,Topological_Polar_Surface_Area is 192,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 609,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2177757,,366601.0
+[C][S][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],7.1,MTBLFIQZECOEBY-UHFFFAOYSA-P,,,,CSCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],NC(=[NH2+])NCCCC(=O)NCC1CCCN1C(=O)C(CO)NS(=O)(=O)c1ccc2ccccc2c1,7.1,NTVCMEJZWNSEFW-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC(=O)NCC1CCCN1C(=O)C(CO)NS(=O)(=O)c1ccc2ccccc2c1,
+[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CO)CC(=O)[O-],7.1,PVWTUNXNGPHAOM-UHFFFAOYSA-L,,,,CCC(C)C(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CO)CC(=O)[O-],
+[C][S][C][C][C][Branch2][N][Ring2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],CSCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(N)=O,7.1,WTYRSLKDAYHIBN-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(N)=O,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][C][NH3+1][B][Branch1][C][O][O],CC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC[NH3+])B(O)O,7.1,YKWKWNKWBGQECF-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC[NH3+])B(O)O,
+[C][=C][C][NH1+1][Branch1][C][C][C][C][C][C][C][C][O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][O][C][Ring1][N][=C][Ring1][S],C=CC[NH+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)coc2c1,7.1,JYNZIOFUHBJABQ-UHFFFAOYSA-O,,,,C=CC[NH+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)coc2c1,
+[O][=C][Branch1][C][O-1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C([O-])C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1,7.1,HQEQUYKKMMKSSX-UHFFFAOYSA-M,,,,O=C([O-])C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1,
+[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1],Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,7.1,NQDJXKOVJZTUJA-UHFFFAOYSA-N,4463.0,"This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection and the acquired immune deficiency syndrome (AIDS). This molecule is associated with a high rate of serum aminotransferase elevations during therapy and is a well established cause of acute, clinically apparent liver injury., This molecule is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes., A potent, non-nucleoside reverse transcriptase inhibitor (NNRTI) used in combination with nucleoside analogues for treatment of Human Immunodeficiency Virus Type 1 (HIV-1) infection and AIDS. Structurally, nevirapine belongs to the dipyridodiazepinone chemical class., This molecule is a Human Immunodeficiency Virus 1 Non-Nucleoside Analog Reverse Transcriptase Inhibitor. The mechanism of action of nevirapine is as a Non-Nucleoside Reverse Transcriptase Inhibitor, and Cytochrome P450 3A Inducer, and Cytochrome P450 2B6 Inducer., This molecule is a benzodiazepine non-nucleoside reverse transcriptase inhibitor. In combination with other antiretroviral drugs, nevirapine reduces HIV viral loads and increases CD4 counts, thereby retarding or preventing the damage to the immune system and reducing the risk of developing AIDS., This molecule is a prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of HIV infection in adults and children. This molecule comes in three different forms: immediate-release tablets, oral suspension (a liquid), and extended-release tablets. The immediate-release tablet and liquid forms of nevirapine are approved for use in adults and children. The extended-release tablets are approved for use in adults and in children 6 years of age and older who meet certain height and weight requirements. This molecule is always used in combination with other HIV medicines., This molecule is a natural product found in Stachybotrys chartarum with data available.",CHEMBL57,,
+[C][C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][#C][Ring2][Ring1][Ring1][C],CC1(O)CCC2c3ccc4cc(O)ccc4c3CCC21C,7.1,FQMQOMRDADWGJJ-UHFFFAOYSA-N,,,,CC1(O)CCC2c3ccc4cc(O)ccc4c3CCC21C,
+[C][NH1+1][Branch1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][S][=C][Branch1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],C[NH+](C)CCOc1ccc(C(=C(CCCO)c2ccccc2)c2ccc(O)cc2)cc1,7.1,ZVSFNBNLNLXEFQ-UHFFFAOYSA-O,,,,C[NH+](C)CCOc1ccc(C(=C(CCCO)c2ccccc2)c2ccc(O)cc2)cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C],O=C([O-])c1ccc(-c2c(F)cccc2F)cc1,7.1,CWWIIKLXUPZDOG-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2c(F)cccc2F)cc1,
+[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(c1ccccc1)CC2,7.1,UOYVKYJWAXJTTE-UHFFFAOYSA-N,11963546.0,This molecule is a solid. This compound belongs to the phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. This substance targets the protein renin.,CHEMBL2437490,,394594.0
+[C][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch2][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#C],CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2,7.1,RRWBDAPAGFVYPT-UHFFFAOYSA-N,11963547.0,"cid is 11963547,compound_name is N-[2-({2-Amino-6-Ethyl-5-[4-(3-Methoxypropyl)-2,2-Dimethyl-3-Oxo-3,4-Dihydro-2h-1,4-Benzoxazin-6-Yl]pyrimidin-4-Yl}amino)ethyl]naphthalene-2-Sulfonamide,cid_paras is 11963547,Molecular_Weight is 618.7,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 12,Exact_Mass is 618.26243951,Monoisotopic_Mass is 618.26243951,Topological_Polar_Surface_Area is 157,""Unit"":""Ų"",Heavy_Atom_Count is 44,Formal_Charge is 0,Complexity is 1060,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1234021,,228929.0
+[C][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][NH1][Ring1][Branch1],CC(=C1C(=O)Nc2ccc(O)cc21)c1ccc[nH]1,7.1,WJTAKRSFNCCLHP-UHFFFAOYSA-N,,,,CC(=C1C(=O)Nc2ccc(O)cc21)c1ccc[nH]1,
+[N][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N][C][Ring1][O][=C][Ring1][#C],Nc1ccc2cc3ccc(N)cc3nc2c1,7.1,WDVSHHCDHLJJJR-UHFFFAOYSA-N,7099.0,"This molecule is an aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds. It has a role as an antiseptic drug, a carcinogenic agent, an antibacterial agent, a chromophore and an intercalator. It is a conjugate base of a This molecule(1+).",CHEMBL55400,,
+[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][C],O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,7.1,KYQZWONCHDNPDP-UHFFFAOYSA-N,4183640.0,"This molecule is a natural product found in Pueraria montana var. thomsonii, Baptisia perfoliata, and other organisms with data available.",CHEMBL115316,,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Branch2][O][O][C][C][Branch1][C][O][C][Branch2][Ring2][#C][O][C][C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][N][C][Branch1][C][C][=O][O][C][Branch1][Ring1][C][O][C][Ring2][Ring2][Ring1][O][C][O][C][Branch2][Ring1][Branch1][C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][=Branch1][Ring1][O],CC(=O)NC1C(OC2C(O)C(OC3C(O)C(COC4OC(CO)C(O)C(O)C4O)OC(O)C3NC(C)=O)OC(CO)C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O,7.1,CHKMQRILXVKQHF-UHFFFAOYSA-N,156618396.0,"cid is 156618396,compound_name is Rha(a1-6)Glc(a1-4)[GlcNAc(b1-3)]Gal(b1-3)[Glc(a1-6)]b-GlcNAc,cid_paras is 156618396,Molecular_Weight is 1057.0,XLogP3 is -11.7,Hydrogen_Bond_Donor_Count is 19,Hydrogen_Bond_Acceptor_Count is 30,Rotatable_Bond_Count is 17,Exact_Mass is 1056.38568876,Monoisotopic_Mass is 1056.38568876,Topological_Polar_Surface_Area is 504,""Unit"":""Ų"",Heavy_Atom_Count is 72,Formal_Charge is 0,Complexity is 1730,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 30,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC1C(OC2C(O)C(OC3C(O)C(COC4OC(CO)C(O)C(O)C4O)OC(O)C3NC(C)=O)OC(CO)C2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C1O,
+[C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1][=O],CCOC(=O)C1CCCC=CCCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O,7.1,CXOANVLYBJVFLF-UHFFFAOYSA-N,,,,CCOC(=O)C1CCCC=CCCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O,
+[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O],O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O,7.1,OUQVKRKGTAUJQA-UHFFFAOYSA-M,152751551.0,"cid is 152751551,compound_name is 2-[(1-Chloro-4-hydroxyisoquinoline-3-carbonyl)amino]acetate,cid_paras is 152751551,Molecular_Weight is 279.65,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 279.0172594,Monoisotopic_Mass is 279.0172594,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is -1,Complexity is 360.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O,
+[O][=C][N][Branch1][C][O][C][Branch1][N][C][C][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][Ring1][=N],O=CN(O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1,7.1,KOKUKBSLFSEGAT-UHFFFAOYSA-N,,,,O=CN(O)C(CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1,
+[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C][Branch1][C][O][C][N+1][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#CC3(O)C[N+]4CCC3CC4)cc2)cc1,7.1,LJKZNBBKVWJYJT-UHFFFAOYSA-N,,,,O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#CC3(O)C[N+]4CCC3CC4)cc2)cc1,
+[C][=C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][C][=C][Branch1][P][C][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][Branch2][=Branch1][C][=O][=O][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][Branch1][C][F][=C][Ring2][Ring2][Ring2],C=C(C)COc1ccc(C2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1,7.1,NNKOFEVRZHVHLU-UHFFFAOYSA-N,,,,C=C(C)COc1ccc(C2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1,
+[O][=C][Branch1][C][O-1][C][C][=N][N][Branch2][Ring1][Ring2][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][Branch2][NH1][Ring1][O][C][=Ring1][S],O=C([O-])c1cnn(-c2nc3cc(Cl)c(F)cc3[nH]2)c1,7.1,VOINEICHGDKMIS-UHFFFAOYSA-M,,,,O=C([O-])c1cnn(-c2nc3cc(Cl)c(F)cc3[nH]2)c1,
+NS(=O)(=O)c1ccc(-n2cc(C3=C4C5=C6C3[Fe+10]4563789C4=C3C7C8=C49)nn2)cc1,NS(=O)(=O)c1ccc(-n2cc(C3=C4C5=C6C3[Fe+10]4563789C4=C3C7C8=C49)nn2)cc1,7.1,BKIMEBXULGILRL-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(-n2cc(C3=C4C5=C6C3[Fe+10]4563789C4=C3C7C8=C49)nn2)cc1,
+[C][C][N][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][=Branch2],CCn1cc(C2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])N(C)C2=O)cn1,7.1,DNDFMOOQRXKYQL-UHFFFAOYSA-O,,,,CCn1cc(C2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])N(C)C2=O)cn1,
+[C][C][C][C][C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C],CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(=O)[O-])c1,7.1,DMCLNIZKWQGPTM-UHFFFAOYSA-M,,,,CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(=O)[O-])c1,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=N][O][C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1,7.1,LQZSHPITKSPDLC-UHFFFAOYSA-N,,,CHEMBL1898239,,336858.0
+[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch2][Ring1][=N][C][C][S][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][S][Ring2][Ring1][=Branch2],O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,7.1,MDJIPXYRSZHCFS-UHFFFAOYSA-N,3372016.0,"cid is 3372016,compound_name is N,N'-[sulfanediylbis(Ethane-2,1-Diyl-1,3,4-Thiadiazole-5,2-Diyl)]bis(2-Phenylacetamide),cid_paras is 3372016,Molecular_Weight is 524.7,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 524.11228755,Monoisotopic_Mass is 524.11228755,Topological_Polar_Surface_Area is 192,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 609,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2177757,,366601.0
+[C][O][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][C][=C][Ring2][Ring1][=Branch1],COC1=CC2=C(C(=O)C1)C(=O)OC(C)CCCC(=O)C(O)C(O)CC=C2,7.1,ANLCPQABGHSZDD-UHFFFAOYSA-N,,,,COC1=CC2=C(C(=O)C1)C(=O)OC(C)CCCC(=O)C(O)C(O)CC=C2,
+[C][C][Branch1][=N][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][NH1+1][Branch1][C][C][C],CC(CCOC(=O)N(C)C)[NH+](C)C,7.1,VVGQXMCHKFOTKZ-UHFFFAOYSA-O,,,,CC(CCOC(=O)N(C)C)[NH+](C)C,
+[C][=N][C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][C][C][C][NH2+1][C][Ring1][=Branch1][C][C][Ring1][O][=C][NH1][C][=N][C][Ring1][Branch1][=N][Ring2][Ring1][Ring2],c1nc(N2CCC3(CCC[NH2+]C3)CC2)c2[nH]cnc2n1,7.1,ZXMGQAIKNOIWHC-UHFFFAOYSA-O,,,,c1nc(N2CCC3(CCC[NH2+]C3)CC2)c2[nH]cnc2n1,
+[C][C][=Branch1][C][=O][N][C][N][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][N][Ring1][S][N][=Ring2][Ring1][Ring1],CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1,7.1,RCRCKEODQLBHAY-UHFFFAOYSA-N,,,CHEMBL2059907,,355918.0
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,7.1,PBLNJFVQMUMOJY-UHFFFAOYSA-N,,,,CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[C][C][#C][C][=C][N][=C][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Branch1][C][C][C][=Branch1][C][=NH2+1][N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1],CC#Cc1cncc(-c2cccc(C3(C4CC4)N=C(C)C(=[NH2+])N3)c2)c1,7.1,TWHSRVVFCICXII-UHFFFAOYSA-O,,,,CC#Cc1cncc(-c2cccc(C3(C4CC4)N=C(C)C(=[NH2+])N3)c2)c1,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],COc1cccc(COC(=O)c2sc3ccccc3c2OC2CC[NH2+]CC2)c1,7.1,GEVWCNOQZDSSIG-UHFFFAOYSA-O,,,,COc1cccc(COC(=O)c2sc3ccccc3c2OC2CC[NH2+]CC2)c1,
+[C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][S][C][=C][C][Ring1][Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1],c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1,7.1,RBDRSWPTRGNKIG-UHFFFAOYSA-N,,,CHEMBL3989108,,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][O],Clc1ccccc1Nc1ncnc(-n2cccc2)n1,7.1,OQHYTNFJMHVUCY-UHFFFAOYSA-N,2730361.0,This molecule is a substituted aniline.,CHEMBL1520731,,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)O,7.1,JRKRWGOUERCWQZ-UHFFFAOYSA-P,,,,CC(C)CC([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)O,
+[C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=N],CC(O)C(NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N,7.1,MDMRSQQSLSAMBM-UHFFFAOYSA-N,,,,CC(O)C(NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N,
+[O][=C][Branch2][Ring1][N][N][C][Branch2][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C(NC(Cc1nc2ccc(F)cc2[nH]1)C(=O)[O-])c1ccc2ccccc2c1,7.1,NKMPZFCFXCJBEY-UHFFFAOYSA-M,,,,O=C(NC(Cc1nc2ccc(F)cc2[nH]1)C(=O)[O-])c1ccc2ccccc2c1,
+[C][C][O][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][C][#N],CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N,7.11,GKODDLYLEKSDJL-UHFFFAOYSA-N,6852206.0,"cid is 6852206,compound_name is N-(4-Amino-5-cyano-6-ethoxypyridin-2-YL)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide,cid_paras is 6852206,Molecular_Weight is 435.3,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 434.05897,Monoisotopic_Mass is 434.05897,Topological_Polar_Surface_Area is 120,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 543,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL382639,,
+[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][C][=C][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][C][=C][Ring1][S],CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3n[nH]c(N)c3c2)cc1,7.11,KFJCXIOVAGJCKB-UHFFFAOYSA-N,,,CHEMBL480411,,
+[C][C][=C][Branch1][C][Cl][C][=C][C][C][Branch2][Ring1][=C][C][=C][N][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][#C][=O][=C][NH1][C][Ring2][Ring1][O][=Ring2][Ring1][=Branch1],Cc1c(Cl)ccc2c(C=C3NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)c[nH]c12,7.11,OEXMEVPQEPHTAQ-UHFFFAOYSA-N,,,,Cc1c(Cl)ccc2c(C=C3NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)c[nH]c12,
+[C][O][C][C][#C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=NH2+1][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],COCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)NC(=[NH2+])N3CC(F)(F)CN=C32)c1,7.11,DOQWIXXNZSOWDD-UHFFFAOYSA-O,,,,COCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)NC(=[NH2+])N3CC(F)(F)CN=C32)c1,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][NH2+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][O][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring2][Branch1][=O],Cc1cc2cc(c1)C(O)[NH2+]C(c1ccccc1)CC=CCOCC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,7.11,FEUYXPWPHCWFBH-UHFFFAOYSA-P,,,,Cc1cc2cc(c1)C(O)[NH2+]C(c1ccccc1)CC=CCOCC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,
+[C][C][=C][C][=C][Branch2][Ring2][P][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][NH1][C][Ring1][#C][=Ring1][O][C][=C][Ring2][Ring2][C],Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)NC(C)C)[nH]c23)cc1,7.11,WGABQSVUYBMTBW-UHFFFAOYSA-N,,,CHEMBL2207427,,370264.0
+[C][C][C][C][C][C][C][C][C][N][=C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C][C][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][#Branch2][Br],CCCCCCCCc1nc(-c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2OCC)[nH]c(=O)c1Br,7.11,RHPCTAOHQBBFKL-UHFFFAOYSA-O,,,,CCCCCCCCc1nc(-c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2OCC)[nH]c(=O)c1Br,
+[N][#C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][P][C][Branch1][Ring1][C][F][N][C][=Branch1][C][=NH2+1][O][C][C][Ring1][=Branch2][F][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2],N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(CF)NC(=[NH2+])OCC3F)c2)nc1,7.11,MMPPCMJOPZGPPA-UHFFFAOYSA-O,,,,N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(CF)NC(=[NH2+])OCC3F)c2)nc1,
+[O][=C][Branch2][Ring2][Ring1][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P][C][C][=C][N][C][=C][C][=C][Ring1][Branch1][C][=Ring1][=Branch2],O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2cccc2c1,7.11,XVCMNEXVVACQMR-UHFFFAOYSA-N,,,,O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2cccc2c1,
+[N][C][=N][C][=N][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][P][Ring1][=N],Nc1ncnc2ccc(-c3cccc(Cl)c3)cc12,7.11,NFVSMRPXCHVTAG-UHFFFAOYSA-N,,,CHEMBL3262583,,419378.0
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(CS)C(=O)NC(CCCC[NH3+])C(=O)[O-],7.12,MWVUEPNEPWMFBD-UHFFFAOYSA-P,,,,[NH3+]CCCCC([NH3+])C(=O)NC(CS)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][Branch1][C][O][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(O)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],7.12,YKBSXQFZWFXFIB-UHFFFAOYSA-P,,,,CC(O)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)[O-],7.12,YXZDPDGZUFWXJI-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)[O-],
+[C][C][C][=C][C][Branch2][Ring2][Branch1][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(CCSC)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-],7.12,JYWLVKREVMTEJA-UHFFFAOYSA-K,,,,CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(CCSC)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-],
+[C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][NH2+1][C][C][C][Branch1][Ring1][C][O][C][Branch2][Ring2][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][S][O],CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1[NH2+]C1CC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O,7.12,ZOCOIAQZWQZJGO-UHFFFAOYSA-O,,,,CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1[NH2+]C1CC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O,
+[C][C][Branch1][C][O][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N],CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,7.12,LKJPYSCBVHEWIU-UHFFFAOYSA-N,2375.0,"This molecule is a second generation, oral nonsteroidal antiandrogen similar in structure to flutamide that has been used widely in the therapy of prostate cancer. This molecule is associated with a low rate of serum enzyme elevations during therapy and has been linked to rare instances of liver injury.",CHEMBL409,,
+[N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][S][Branch1][C][N][=Branch1][C][=O][=O],Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,7.12,IHJCXVZDYSXXFT-UHFFFAOYSA-N,67136.0,This molecule is a sulfonamide.,CHEMBL266240,,373.0
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C],COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,7.12,XQYZDYMELSJDRZ-UHFFFAOYSA-N,4680.0,"This molecule is a benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has a role as a vasodilator agent and an antispasmodic drug. It is a benzylisoquinoline alkaloid, a member of isoquinolines and a dimethoxybenzene.",CHEMBL19224,,
+[C][C][C][Branch1][C][C][C][Branch1][N][S][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C)C(SCC([NH3+])C(=O)[O-])(c1ccccc1)c1ccccc1,7.12,AEXWHNCQYTYTMP-UHFFFAOYSA-N,,,,CCC(C)C(SCC([NH3+])C(=O)[O-])(c1ccccc1)c1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],7.12,QPQNJAXBPHVASB-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O],O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O,7.12,HUPFGZXOMWLGNK-UHFFFAOYSA-M,,,,O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring2][#Branch2][C][C][=C][C][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,7.12,LHNIIDJUOCFXAP-UHFFFAOYSA-O,26919731.0,"cid is 26919731,compound_name is 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine,cid_paras is 26919731,Molecular_Weight is 514.6,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 5,Exact_Mass is 514.16950513,Monoisotopic_Mass is 514.16950513,Topological_Polar_Surface_Area is 145,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 1,Complexity is 832.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,
+[C][O][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],COC1C([NH3+])C(O)C(O)C1O,7.12,NLCVJSNNNWJBCS-UHFFFAOYSA-O,,,,COC1C([NH3+])C(O)C(O)C1O,
+[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1],O=C([O-])CCC(=O)C(=O)[O-],7.12,KPGXRSRHYNQIFN-UHFFFAOYSA-L,164533.0,"This molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a geroprotector. It is functionally related to a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).",,O=C([O-])CCC(=O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][N][=N][C][Branch2][Ring1][=N][C][=C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],O=C([O-])c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(F)c4)c3)n2)cc1,7.12,VMAHZFWSXKJIIT-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(F)c4)c3)n2)cc1,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=N][C][Branch1][#C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=N][C][=C][Ring1][=C][C][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2],COc1cccc(Nc2nc(N3CCS(=O)(=O)CC3)nc3c2cnn3C)c1,7.12,IDYJWHSIWMIDKD-UHFFFAOYSA-N,,,CHEMBL1234877,,228948.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring2][Ring1][=N],CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1,7.12,MGCVZCZJPOZRQX-UHFFFAOYSA-N,11634475.0,"cid is 11634475,compound_name is 1-{5-Tert-Butyl-3-[(1,1-Dioxidothiomorpholin-4-Yl)carbonyl]thiophen-2-Yl}-3-Naphthalen-1-Ylurea,cid_paras is 11634475,Molecular_Weight is 485.6,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 485.14429870,Monoisotopic_Mass is 485.14429870,Topological_Polar_Surface_Area is 132,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 822,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1929195,,340821.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][C][N][C][C][Ring2][Ring1][=C],CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1,7.12,QRXMEGUJRZKMEO-UHFFFAOYSA-N,,,CHEMBL2348415,,382098.0
+[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][O][Ring2][Ring1][Branch1],Cc1n[nH]c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CC[NH2+]CC2)o1,7.12,BSFSQCSQIOYTCL-UHFFFAOYSA-O,,,,Cc1n[nH]c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CC[NH2+]CC2)o1,
+[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][N][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N][O],CC(C(=O)[O-])c1nnc2nc(N)[nH]c(=O)c2c1O,7.12,GMTZUGVMBRNPHI-UHFFFAOYSA-M,,,,CC(C(=O)[O-])c1nnc2nc(N)[nH]c(=O)c2c1O,
+[C][=C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],7.12,VLSMHEGGTFMBBZ-UHFFFAOYSA-M,,,,C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Branch2][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][Branch1][C][C][O],CCC(C)C([NH3+])C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(CS)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)CC)C(C)O,7.12,JSZRBBRFANKABQ-UHFFFAOYSA-O,,,,CCC(C)C([NH3+])C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(CS)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)CC)C(C)O,
+[O][=C][Branch2][Ring2][#Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring2][Ring1][C],O=C(NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1,7.12,QKLJNYJRYSKKKP-UHFFFAOYSA-O,,,,O=C(NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1,
+[O][=C][Branch2][Ring1][O][N][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1,7.12,VXKCGGYPMLXZKG-UHFFFAOYSA-N,,,CHEMBL1606228,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO,7.12,DAAUVSVERFXBSX-UHFFFAOYSA-N,,,,CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][O][C][=C][C][Branch2][Ring2][#C][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][N][=N][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][P][O][C][Branch1][C][C][C],CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(S(N)(=O)=O)c2)ccc1OC(C)C,7.12,SPHDBMSKHYVTNQ-UHFFFAOYSA-N,15947513.0,"cid is 15947513,compound_name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-sulfamoylphenyl)methyl]acetamide,cid_paras is 15947513,Molecular_Weight is 563.7,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 11,Exact_Mass is 563.22024034,Monoisotopic_Mass is 563.22024034,Topological_Polar_Surface_Area is 167,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 915,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3114854,,402199.0
+[C][C][C][C][C][O][C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][=Branch1][C][=NH2+1][N][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch2],CC12CCCOC1C1(COC(=[NH2+])N1)c1cc(-c3cccnc3F)ccc1O2,7.12,DMNHLGOPJBTFQJ-UHFFFAOYSA-O,,,,CC12CCCOC1C1(COC(=[NH2+])N1)c1cc(-c3cccnc3F)ccc1O2,
+[C][O][C][C][C][N][Branch2][Ring2][Ring2][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][NH1][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=N][Ring1][=C][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O],COC1CCN(c2nccc(Nc3cc4[nH]c(-c5cn[nH]c5)nc4cn3)n2)CC1,7.12,CBLSWPLVIPVELR-UHFFFAOYSA-N,,,CHEMBL3354185,,430743.0
+[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][C][C][C][C][C][Ring1][O],CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2,7.12,UXCLJNSXDNCIIT-UHFFFAOYSA-N,,,CHEMBL275899,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1,7.13,LMGQGPVCSYOMNS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1,7.13,LMGQGPVCSYOMNS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1,7.13,LMGQGPVCSYOMNS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1,7.13,LMGQGPVCSYOMNS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1,
+[C][O][C][Branch1][C][O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][C][O],COC(O)c1cn2c(n1)C(O)C(O)C(O)C2CO,7.13,FURNYGCGTCIRPM-UHFFFAOYSA-N,23586181.0,"cid is 23586181,compound_name is (5R,6R,7S,8S)-2-[(S)-hydroxy(methoxy)methyl]-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol,cid_paras is 23586181,Molecular_Weight is 260.24,XLogP3 is -3.3,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 260.10083623,Monoisotopic_Mass is 260.10083623,Topological_Polar_Surface_Area is 128,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 294.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC(O)c1cn2c(n1)C(O)C(O)C(O)C2CO,
+[C][=C][S][C][=Branch1][C][=S][N][Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][N][=O],C=C1SC(=S)N(CCS(=O)(=O)[O-])C1=O,7.13,MJUJBEUZLVMYRI-UHFFFAOYSA-M,,,,C=C1SC(=S)N(CCS(=O)(=O)[O-])C1=O,
+[C][C][=C][C][=C][C][Branch2][Branch1][=Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][=C][Ring2][Ring2][Branch1],Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1,7.13,MWDKKNFEOXEAEC-UHFFFAOYSA-N,,,CHEMBL497615,,185110.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NC3CCCCC3)cc2c1,7.13,JBOWUKRDBGMOJZ-UHFFFAOYSA-N,,,CHEMBL1821811,,333149.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1,7.13,VORWCQRDADUXEU-UHFFFAOYSA-N,,,CHEMBL2164729,,364653.0
+[C][C][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=N][N][=C][C][=C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N],CC(c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12,7.13,VQYHPUHKYSSEOB-UHFFFAOYSA-N,,,,CC(c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12,
+[C][C][C][C][N][C][=Branch1][C][=N][C][Branch2][Ring1][Ring2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring1][=O],CCCCN1C(=N)C(N(C)S(=O)(=O)c2ccccc2)C(=O)NC1=O,7.13,QOYPMSNQQFWVDE-UHFFFAOYSA-N,,,,CCCCN1C(=N)C(N(C)S(=O)(=O)c2ccccc2)C(=O)NC1=O,
+[O][=C][C][Branch1][C][O][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][N][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F],O=C1C(O)C(O)CC(O)(C(=O)[O-])C1Cc1c(F)c(F)c(F)c(F)c1F,7.13,ZNZHQTVBMHBUCF-UHFFFAOYSA-M,,,,O=C1C(O)C(O)CC(O)(C(=O)[O-])C1Cc1c(F)c(F)c(F)c(F)c1F,
+[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,7.13,AUNGANRZJHBGPY-UHFFFAOYSA-N,1072.0,"This molecule is a natural product found in Syzygium, Eremothecium gossypii, and Aspergillus unilateralis with data available.",CHEMBL511565,,180003.0
+[C][C][Branch1][C][C][Branch1][C][C][C][C][NH2+1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][Ring2][Ring1][=Branch1][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F],CC(C)(C)CC1[NH2+]C(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F,7.13,MSOWFEGZEMCNQZ-UHFFFAOYSA-O,,,,CC(C)(C)CC1[NH2+]C(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC([NH3+])C(O)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C,7.13,QFAADIRHLBXJJS-UHFFFAOYSA-M,,,,CC(C)CC([NH3+])C(O)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C,
+[C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring1][=O],CC1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O,7.13,LNIRXDCIYOBRPL-UHFFFAOYSA-N,,,,CC1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][Ring1][C][=O][C][C][C][N][C][Branch1][C][N][=NH2+1][C][C][Ring2][Ring1][#Branch1],CC(C)(C)NC(=O)N1CCN(C(=O)NC(C(=O)[O-])C(C=O)CCCNC(N)=[NH2+])CC1,7.14,BVNQCAHTTOIOEK-UHFFFAOYSA-N,,,,CC(C)(C)NC(=O)N1CCN(C(=O)NC(C(=O)[O-])C(C=O)CCCNC(N)=[NH2+])CC1,
+[C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][C][=N][Ring1][P][=C][Ring2][Ring1][O],Cc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(C)c3)ncn2)c1,7.14,GTBUZLPQANSGGE-UHFFFAOYSA-N,,,CHEMBL511942,,
+[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][C],CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,7.14,WUPUZEMRHDROEO-UHFFFAOYSA-N,,,CHEMBL188762,,112601.0
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(C(=O)[O-])C(C)C,7.14,RBPBCZXCQLGUTL-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][Branch1][O][C][C][NH3+1][C][Branch1][C][C][=C][Ring1][N],CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCC[NH3+])c(C)c1,7.14,CKBBGCJYKCLKHE-UHFFFAOYSA-O,,,,CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCC[NH3+])c(C)c1,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][=N][Ring2][Ring1][Ring2],OCC1C(O)C(O)C(O)c2nc(CNc3ccccc3)cn21,7.14,ADKWVGPRAQKVKB-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nc(CNc3ccccc3)cn21,
+[C][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring1][P][C][Branch1][C][C][=N][Ring2][Ring1][=Branch2],Cc1ccc(Oc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)c2)c(C)n1,7.14,UEOZXMAOIHDDQE-UHFFFAOYSA-N,,,CHEMBL585367,,201927.0
+[C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][=C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][#Branch2],CCC(CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1,7.14,HOCBJBNQIQQQGT-UHFFFAOYSA-N,25211051.0,This molecule is a phenylpyridine.,CHEMBL4778945,,
+[C][C][=C][C][=C][C][Branch2][Branch1][=Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][=C][Ring2][Ring2][Branch1],Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1,7.14,ZKESOLNZMJUNTF-UHFFFAOYSA-N,,,CHEMBL497033,,185074.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C],NS(=O)(=O)c1ccc2[nH]c(-c3cscn3)nc2c1,7.14,KGMVTZZDGKDTEU-UHFFFAOYSA-N,,,CHEMBL455271,,
+[C][C][Branch1][O][C][=C][C][Branch1][C][F][Branch1][C][F][F][O][C][=C][C][Branch2][Ring1][O][C][=C][C][Branch1][S][C][=C][C][Branch1][#Branch1][C][N+1][Branch1][C][C][C][=C][S][Ring1][=Branch2][=C][N][=C][Ring1][#C][N][=C][C][=C][Ring2][Ring1][=Branch1][C][Branch1][C][N][=O],CC(C=CC(F)(F)F)Oc1cc(-c2cc(-c3cc(C[N+](C)C)cs3)cnc2N)ccc1C(N)=O,7.14,SDQBFZBGHSUZJF-UHFFFAOYSA-N,,,,CC(C=CC(F)(F)F)Oc1cc(-c2cc(-c3cc(C[N+](C)C)cs3)cnc2N)ccc1C(N)=O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][S][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)N(C)C(=O)C(NC(=O)C(C)O)C(C)C)C(=O)NC(C)C(=O)N(C)C(Cc1ccccc1)C(=O)[O-],7.14,VZRWUYQWJBSEAG-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)N(C)C(=O)C(NC(=O)C(C)O)C(C)C)C(=O)NC(C)C(=O)N(C)C(Cc1ccccc1)C(=O)[O-],
+[C][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Branch1][Branch2][N][N][=C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][=N][C][Ring2][Ring2][Ring1],C=CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4cccc(C(C)(C)C)c4)c3)c3c(N)ncnc32)C1,7.14,RMAUIYTVKFMOGP-UHFFFAOYSA-N,,,CHEMBL2179790,,367554.0
+[C][C][C][Branch1][Ring1][C][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][S][N][C][=C][Branch1][#Branch1][C][Branch1][C][O][C][C][N][=N][Ring1][=Branch2][C][Ring2][Ring1][C][N][C][Branch1][C][C][=O],CCC(CC)OC1CC(C(=O)[O-])=CC(n2cc(C(O)CC)nn2)C1NC(C)=O,7.14,GDVDNLLDXBKKJO-UHFFFAOYSA-M,,,,CCC(CC)OC1CC(C(=O)[O-])=CC(n2cc(C(O)CC)nn2)C1NC(C)=O,
+[N][#C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][O][C][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N],N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1,7.14,LBYBJJIMARLHMV-UHFFFAOYSA-N,,,CHEMBL3263036,,419535.0
+[N][C][=N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][Br][=C][C][=Ring1][=Branch1][Ring1][N][=N][Ring2][Ring1][C],NC1=NC(=O)C(C2CCNC(=O)c3[nH]c(Br)cc32)=N1,7.15,GXROIULFOOIUKH-UHFFFAOYSA-N,,,,NC1=NC(=O)C(C2CCNC(=O)c3[nH]c(Br)cc32)=N1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(C)C)cc1,7.15,OSCPPTDAQZTYFO-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(C)C)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)[O-],7.15,TYDIEYWJQSFICQ-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)[O-],
+[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][=C][S][Ring2][Ring1][Ring2],CNc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1,7.15,OTMLAWRVLMYMDF-UHFFFAOYSA-N,,,CHEMBL47590,,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C([NH3+])C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C,7.15,YDGQJEXMGJDHIT-UHFFFAOYSA-N,,,,CCC(C)C([NH3+])C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C,
+[O][=C][Branch1][C][O-1][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],O=C([O-])C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2,7.15,MEFWZNVUKPGNET-UHFFFAOYSA-M,,,,O=C([O-])C(=Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2,
+[C][S][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][NH1][Ring1][=N],CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,7.15,ZIGJZZDDPXRGTL-UHFFFAOYSA-N,,,CHEMBL222476,,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],7.15,OSDYWQDUIXTXHZ-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][NH2+1][C][C][N][C][Branch1][C][Cl][=C][N][=C][Branch2][Ring1][C][N][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][C][=O],Cc1nc(N)ccc1C[NH2+]CCn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O,7.15,BOOGSUFIEMDHRD-UHFFFAOYSA-O,,,,Cc1nc(N)ccc1C[NH2+]CCn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O,
+[N][C][=N][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1],Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)[nH]1,7.15,NYHBQMYGNKIUIF-UHFFFAOYSA-N,135402034.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Fritillaria thunbergii, Fritillaria walujewii, and other organisms with data available.",CHEMBL278434,,
+[C][C][=C][C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=N][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][O][F],Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F,7.15,SLCFEJAMCRLYRG-UHFFFAOYSA-N,,,CHEMBL574058,,200283.0
+[C][C][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C2[NH2+]C(C)(C)N(C)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,7.15,YNXGIROKYOHHJW-UHFFFAOYSA-O,,,,CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C2[NH2+]C(C)(C)N(C)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][#Branch1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][NH2+1][C][C][Ring1][Branch1][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Branch1][C],NC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)C2C[NH2+]CC2N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1,7.15,QVMBQAVVCRRZFT-UHFFFAOYSA-O,,,,NC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)C2C[NH2+]CC2N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1,
+[C][=C][C][=C][Branch2][Ring2][C][C][C][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][Branch2][N][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],c1ccc(-c2cc(NCc3cccnc3)n3ncc(C4CC4)c3n2)cc1,7.15,CCDIUVLNHCGSMH-UHFFFAOYSA-N,,,CHEMBL249736,,
+[C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,7.15,PMATZTZNYRCHOR-UHFFFAOYSA-N,2909.0,"This molecule appears as white prismatic needles (from acetone) or white powder. (NTP, 1992)",,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[C][C][=C][C][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][C][C][C][C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][C][Ring1][O][C],Cc1cc(=N)c2ccccc2n1CCCCCCCCC=CN1c2ccccc2C(N)=CC1C,7.15,NGSJYLDPLNOMKU-UHFFFAOYSA-N,,,,Cc1cc(=N)c2ccccc2n1CCCCCCCCC=CN1c2ccccc2C(N)=CC1C,
+[O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][C][NH2+1][C][C][Ring1][#Branch1],O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC[NH2+]CC1,7.15,HGEPGGJUGUMFHT-UHFFFAOYSA-O,,,,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC[NH2+]CC1,
+[O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][#Branch1][NH1+1][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring2],O=C(c1c2ccccc2cc2ccccc12)N1CCC([NH+]2CCCC(C(=O)N3CCOCC3)C2)CC1,7.15,LDQKDRLEMKIYMC-UHFFFAOYSA-O,148324755.0,"cid is 148324755,compound_name is [1-[1-(Anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-morpholin-1-ium-4-ylmethanone,cid_paras is 148324755,Molecular_Weight is 486.6,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 486.27566702,Monoisotopic_Mass is 486.27566702,Topological_Polar_Surface_Area is 44.9,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 1,Complexity is 753.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(c1c2ccccc2cc2ccccc12)N1CCC([NH+]2CCCC(C(=O)N3CCOCC3)C2)CC1,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][#C][N][Branch1][Ring2][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][O][Ring1][P],CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,7.15,WTDWVLJJJOTABN-UHFFFAOYSA-N,11561383.0,This molecule has been investigated for the treatment of Hepatitis C.,CHEMBL1092581,,
+[C][O][C][C][O][C][=C][C][=N][C][=C][C][Branch1][C][N][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][C][Ring1][N][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C],COCCOc1cc2ncc3c(N)nc(-n4ccnc4)cc3c2cc1OC,7.15,QSSGYSRUMIOURP-UHFFFAOYSA-N,,,CHEMBL571159,,
+[O][=C][N][=C][N][N][C][Branch1][=C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][#C][C][Ring2][Ring1][Ring1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C1N=CN2NC(Sc3ccc(F)cc3F)=CC=C2C1c1c(Cl)cccc1Cl,7.15,QSMIQKPALXELGD-UHFFFAOYSA-N,,,,O=C1N=CN2NC(Sc3ccc(F)cc3F)=CC=C2C1c1c(Cl)cccc1Cl,
+[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][B][Branch1][C][O][O],O=S(=O)(Cc1ccccc1)NCB(O)O,7.15,TTWWUAQISBIHPB-UHFFFAOYSA-N,,,CHEMBL1231476,,
+[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],O=C(NC1CCCCC1)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21,7.15,DZGNRZLPMHOISU-UHFFFAOYSA-N,24800409.0,"cid is 24800409,compound_name is 2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1-yl)-N,2-dicyclohexylacetamide,cid_paras is 24800409,Molecular_Weight is 450.0,XLogP3 is 7.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 449.2233903,Monoisotopic_Mass is 449.2233903,Topological_Polar_Surface_Area is 46.9,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 610.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1642346,,316839.0
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][C][=Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc(S(N)(=O)=O)cc1,7.15,AIINAKYQKGXDFN-UHFFFAOYSA-N,,,CHEMBL2377821,,384704.0
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][C][=Ring1][S][C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(O)c1cccc([N+](=O)[O-])c1,7.15,XXKFIONDRFAITN-UHFFFAOYSA-N,,,,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(O)c1cccc([N+](=O)[O-])c1,
+[N][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][=Ring1][S][N][=C][Ring2][Ring1][=Branch2],Nc1cccc(C(=O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)c1,7.15,XNRIWHPUEZHUFJ-UHFFFAOYSA-N,,,CHEMBL2377820,,384703.0
+[NH3+1][C][Branch1][P][C][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-],7.15,DBWPFHJYSTVBCZ-UHFFFAOYSA-N,,,,[NH3+]C(Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-],
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,7.15,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][C][=C][Branch2][Ring1][Ring1][N][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch1][C][Branch1][C][Br][=C][N][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],COc1ccc(-c2nc3c(NCCCNC(=O)C4(C[NH3+])C=C4)c(Br)cnc3[nH]2)cc1,7.15,NDBJSBRXSANWFH-UHFFFAOYSA-O,,,,COc1ccc(-c2nc3c(NCCCNC(=O)C4(C[NH3+])C=C4)c(Br)cnc3[nH]2)cc1,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1][Ring1][=C],CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c12,7.15,NYWIEPZMFJJTLD-UHFFFAOYSA-K,,,,CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c12,
+[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][=C][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],NC(=O)c1ccc2nc(-c3ccc(OCC4CC[NH2+]CC4)cc3)[nH]c2c1,7.15,UAGGEYIEZHEDQH-UHFFFAOYSA-O,,,,NC(=O)c1ccc2nc(-c3ccc(OCC4CC[NH2+]CC4)cc3)[nH]c2c1,
+[O][C][=C][C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Oc1cc(=NC2CCCCC2)c(-c2nc[nH]n2)nn1-c1ccccc1,7.15,NUZPJDRZNUGQDE-UHFFFAOYSA-N,,,,Oc1cc(=NC2CCCCC2)c(-c2nc[nH]n2)nn1-c1ccccc1,
+[O][C][C][O][C][Branch2][Ring2][P][O][C][C][Branch2][Ring1][S][O][C][C][O][C][Branch1][P][O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Branch1][C][O][C][Ring1][P][O][O][C][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring2][C][O],OCC1OC(OC2C(OC3COC(OC4COC(O)C(O)C4O)C(O)C3O)OCC(O)C2O)C(O)C1O,7.15,RAAUNEVXFSLNGU-UHFFFAOYSA-N,,,,OCC1OC(OC2C(OC3COC(OC4COC(O)C(O)C4O)C(O)C3O)OCC(O)C2O)C(O)C1O,
+[C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,7.15,IDMGVRDNZFQORW-UHFFFAOYSA-N,,,,CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,
+[C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][Branch1][C][C][O][C][Ring2][Ring1][Ring1][=O],COc1cc(O)c2c(c1)C=CCC(O)C(O)C(O)CCCC(C)OC2=O,7.15,VBHMOJMVNMGQQV-UHFFFAOYSA-N,,,,COc1cc(O)c2c(c1)C=CCC(O)C(O)C(O)CCCC(C)OC2=O,
+[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P],COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,7.15,OMICQBVLCVRFGN-UHFFFAOYSA-N,77793.0,This molecule is a member of flavonoids and an ether.,CHEMBL16312,,6159.0
+[C][#C][C][NH2+1][C][Branch1][C][C][C][Branch1][C][O][C][Ring1][#Branch1][O],C#CC1[NH2+]C(C)C(O)C1O,7.15,GZJFMFYHQIVXNV-UHFFFAOYSA-O,,,,C#CC1[NH2+]C(C)C(O)C1O,
+[C][C][C][C][C][C][C][C][S][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CCCCCCCC1SC(CC(=O)N(Cc2ccccc2)Cc2ccccc2)C(=O)N1CCCCc1ccc(C(=O)[O-])cc1,7.15,GHJJBEKMPCOSRH-UHFFFAOYSA-M,,,,CCCCCCCC1SC(CC(=O)N(Cc2ccccc2)Cc2ccccc2)C(=O)N1CCCCc1ccc(C(=O)[O-])cc1,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][C][C][N][C][=Branch1][C][=S][N][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N(C)C,7.16,GBPRCFWBWHGSJH-UHFFFAOYSA-N,15018015.0,"cid is 15018015,compound_name is N-(Dimethylsulfamoyl)-L-Phenylalanyl-N-[(1s,2s)-2-Hydroxy-4-{[(2s)-2-Methylbutyl]amino}-1-(2-Methylpropyl)-4-Oxobutyl]-N~6~-(Methylcarbamothioyl)-L-Lysinamide,cid_paras is 15018015,Molecular_Weight is 700.0,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 22,Exact_Mass is 699.38117491,Monoisotopic_Mass is 699.38117491,Topological_Polar_Surface_Area is 222,""Unit"":""Ų"",Heavy_Atom_Count is 47,Formal_Charge is 0,Complexity is 1060,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL127208,,74939.0
+[C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2][C][=C][Ring1][=C],COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)C(C)NC(=O)c1ccc(-c2cccc(C[NH3+])c2)cc1,7.16,XFKVLKLCLYJKNF-UHFFFAOYSA-P,,,,COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)C(C)NC(=O)c1ccc(-c2cccc(C[NH3+])c2)cc1,
+[O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],Oc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,7.16,RFSDQDHHBKYQOD-UHFFFAOYSA-N,,,CHEMBL340813,,
+[C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch1][=O],CNC(=O)C(Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2cnc3ccccc3c2)C(CC(C)C)C1=O,7.16,COVPLULNDBDXTN-UHFFFAOYSA-N,,,,CNC(=O)C(Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2cnc3ccccc3c2)C(CC(C)C)C1=O,
+[C][C][Branch1][C][C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)NC(Cc1ccccc1)C(=O)[O-])C(=O)NC(CO)CCCNC(N)=[NH2+],7.16,SKSTXMFKOUYHGS-UHFFFAOYSA-O,,,,CC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)NC(Cc1ccccc1)C(=O)[O-])C(=O)NC(CO)CCCNC(N)=[NH2+],
+[C][C][=Branch1][#Branch2][=N][N][=C][N][=C][C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][Branch1][C][C][=N][N][C][N][=C][C][NH2+1][Ring1][Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2],CC(=NN=C1N=CCN1)c1ccc(NC(=O)Nc2ccc(C(C)=NNC3N=CC[NH2+]3)cc2)cc1,7.16,JWWAERLNXSSYCE-UHFFFAOYSA-O,,,,CC(=NN=C1N=CCN1)c1ccc(NC(=O)Nc2ccc(C(C)=NNC3N=CC[NH2+]3)cc2)cc1,
+[C][N][C][=N][C][=C][C][Branch2][Branch1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1][=N][Ring2][Ring2][Branch1],CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ccccc23)n1,7.16,VIHXUAKPZPXVSW-UHFFFAOYSA-N,,,CHEMBL463323,,183840.0
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)[O-],7.16,FFEARJCKVFRZRR-UHFFFAOYSA-N,876.0,"This molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It is functionally related to a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.",CHEMBL274119,,
+[C][C][=N][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#C][S][Ring2][Ring2][C],Cc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(=O)[O-])C(=O)[O-])cc3)cc2s1,7.16,GADNEHRFYQNKCC-UHFFFAOYSA-L,,,,Cc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(=O)[O-])C(=O)[O-])cc3)cc2s1,
+[C][N][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][N][Cl][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][C][Ring1][O][=N][Ring1][#C],CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1,7.16,BSBQPLUISHJULY-UHFFFAOYSA-N,,,CHEMBL2204532,,369103.0
+[C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCCCC1,7.16,STEKXUJMQOKLQV-UHFFFAOYSA-N,,,,CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCCCC1,
+[C][C][Branch1][C][O][C][=N][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Ring1][N][C][C][C][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch2],CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCC(C#N)CC1,7.16,ANDWOIMHOOWCLK-UHFFFAOYSA-N,,,,CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCC(C#N)CC1,
+[C][C][C][Branch2][Ring1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][O][C][NH1+1][C][C][C][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C],CCC(c1ccc(C(=O)[O-])c(Oc2cccc(Cl)c2)c1OC)[NH+]1CCCC(n2cc(C)c(=O)[nH]c2=O)C1,7.16,LWVFVEIAPUMILP-UHFFFAOYSA-N,,,,CCC(c1ccc(C(=O)[O-])c(Oc2cccc(Cl)c2)c1OC)[NH+]1CCCC(n2cc(C)c(=O)[nH]c2=O)C1,
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][N][Ring1][P][C],Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C,7.17,IRKPNOLLMNHSOU-UHFFFAOYSA-O,,,,Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][O][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1,7.17,CFSQPEBVGUSQII-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1,
+[C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][B][Branch1][C][O][O],CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,7.17,JILPFLTXCNMXJC-UHFFFAOYSA-O,,,,CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,
+[N][C][=N][C][=N][N][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][N],Nc1nc2nn(-c3cccc(C(=O)NCc4cc(Cl)cc(Cl)c4)c3)nc2c(=O)[nH]1,7.17,JMQTXEWNXSPEKX-UHFFFAOYSA-N,,,CHEMBL44803,,
+[C][C][Branch1][C][C][S][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][C][#C][C][NH3+1][C][=C][Ring1][N][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][O],CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CC[NH3+])cc2)C1C(=O)NO,7.17,AANXPIMDONQTQF-UHFFFAOYSA-O,,,,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CC[NH3+])cc2)C1C(=O)NO,
+[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2],CN(C)c1cccc2c(S(=O)(=O)NCCCCNC(=O)CCS)cccc12,7.17,XPCVYJATJSZGJU-UHFFFAOYSA-N,11963499.0,"cid is 11963499,compound_name is N-[4-({[5-(Dimethylamino)-1-Naphthyl]sulfonyl}amino)butyl]-3-Sulfanylpropanamide,cid_paras is 11963499,Molecular_Weight is 409.6,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 10,Exact_Mass is 409.14938408,Monoisotopic_Mass is 409.14938408,Topological_Polar_Surface_Area is 87.9,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 563,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CN(C)c1cccc2c(S(=O)(=O)NCCCCNC(=O)CCS)cccc12,
+[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],O=C(Nc1nccs1)C(=O)NC1CCCC1,7.17,BJHPYHUDDCVBNG-UHFFFAOYSA-N,,,CHEMBL1092824,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][C][#C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][Ring2][Ring1][O],CN(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1,7.17,AINVOEOJEKKMKB-UHFFFAOYSA-N,11987868.0,"cid is 11987868,compound_name is 5-[4-(Dimethylamino)phenyl]-6-[(6-Morpholin-4-Ylpyridin-3-Yl)ethynyl]pyrimidin-4-Amine,cid_paras is 11987868,Molecular_Weight is 400.5,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 400.20115941,Monoisotopic_Mass is 400.20115941,Topological_Polar_Surface_Area is 80.4,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 601,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL216697,,
+[C][C][C][Branch1][Ring1][NH2+1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][NH2+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C][Ring2][Ring1][O][=O],CCC([NH2+]C)C(=O)NC1CCCCC2CCC(C(O)[NH2+]C(c3ccccc3)c3ccccc3)N2C1=O,7.17,MEINAHICHWFYNX-UHFFFAOYSA-P,,,,CCC([NH2+]C)C(=O)NC1CCCCC2CCC(C(O)[NH2+]C(c3ccccc3)c3ccccc3)N2C1=O,
+[C][C][Branch1][C][C][C][C][N][Branch2][Branch1][=C][C][=C][C][=C][Branch2][Branch1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][P][C][C][Ring2][Ring2][Branch2],CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1,7.17,FQHHQKOASLDQEQ-UHFFFAOYSA-N,15991562.0,"cid is 15991562,compound_name is N-[(4-{[1,1-Dimethyl-2-(Phenylthio)ethyl]amino}-3-Nitrophenyl)sulfonyl]-4-(4,4-Dimethylpiperidin-1-Yl)benzamide,cid_paras is 15991562,Molecular_Weight is 596.8,XLogP3 is 7.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 9,Exact_Mass is 596.21271261,Monoisotopic_Mass is 596.21271261,Topological_Polar_Surface_Area is 158,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 985,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL387141,,136595.0
+[C][O][C][=C][C][Branch2][Ring1][#C][N][C][=N][C][=N][C][Branch2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C],COc1cc(Nc2ncnc(-c3cccnc3Nc3ccccc3)n2)cc(OC)c1OC,7.17,YRSYWYSGZPRSOP-UHFFFAOYSA-N,,,CHEMBL218057,,136482.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,7.17,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=C][N][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][=N][C][Branch1][C][N][=N][Ring2][Ring1][Branch1],CC(C)c1cc(-c2cc(N3CC(O)C(O)C3)ccc2O)nc(N)n1,7.17,VIUGBRHEHAGOFV-UHFFFAOYSA-N,,,,CC(C)c1cc(-c2cc(N3CC(O)C(O)C3)ccc2O)nc(N)n1,
+[N][C][=Branch1][C][=O][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=O],NC(=O)CCC(NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)NC(CCC(=O)[O-])C(N)=O,7.17,KGPPRBTYRFIDAL-UHFFFAOYSA-M,,,,NC(=O)CCC(NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)NC(CCC(=O)[O-])C(N)=O,
+[C][=C][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][#C],c1cc(N2CC[NH2+]CC2)c2cc[nH]c2c1,7.17,YZKSXUIOKWQABW-UHFFFAOYSA-O,,,,c1cc(N2CC[NH2+]CC2)c2cc[nH]c2c1,
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch2][=C][Ring2][Ring1][=Branch1][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],Cc1nc2ccccc2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)[O-],7.17,FPVPQIOUSAJQDM-UHFFFAOYSA-M,,,,Cc1nc2ccccc2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)[O-],
+[C][O][C][=C][C][Branch2][Ring2][P][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2][=C][Ring1][S][=C][Branch1][C][Cl][C][=C][Ring2][Ring2][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2],COc1cc(OCC(O)C(O)C(O)C(O)COc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1,7.17,HTDBANWISVPXTR-UHFFFAOYSA-L,,,,COc1cc(OCC(O)C(O)C(O)C(O)COc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P],CN(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1,7.17,PCKPYMMHFFXBPF-UHFFFAOYSA-N,,,CHEMBL2431868,,393788.0
+[C][C][C][=C][Branch2][Ring2][Ring1][C][N][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][=N][=N][Ring2][Ring1][Ring2][O][N][=Ring2][Ring1][O],Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)n[nH]3)n2)on1,7.17,ZWCOUICPAQBKJI-UHFFFAOYSA-N,,,CHEMBL2088100,,358523.0
+[C][C][=N][C][=C][C][=C][Branch1][=C][C][#C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][N][Ring2][Ring1][C][C][=N][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],Cc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ncnc(N)n1,7.17,RSIUBEYNBJJYTG-UHFFFAOYSA-N,,,CHEMBL3128050,,404358.0
+[C][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1,7.18,XUMFIWHVIHDOCO-UHFFFAOYSA-N,23586125.0,"cid is 23586125,compound_name is 2-methylpropyl N-[(1S)-2-[[(2S)-1-[[(2R,3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate,cid_paras is 23586125,Molecular_Weight is 688.9,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 20,Exact_Mass is 688.41596277,Monoisotopic_Mass is 688.41596277,Topological_Polar_Surface_Area is 218,""Unit"":""Ų"",Heavy_Atom_Count is 49,Formal_Charge is 0,Complexity is 1090.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1,
+[C][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(NC(=O)C1Cc2cccc(c2)CCCCCCCC(=O)NC(C2CCCCC2)C(=O)N1)C(O)C(=O)NCC(=O)NC(C(=O)[O-])c1ccccc1,7.18,BYAUVMZNVJLAAF-UHFFFAOYSA-M,,,,CCCC(NC(=O)C1Cc2cccc(c2)CCCCCCCC(=O)NC(C2CCCCC2)C(=O)N1)C(O)C(=O)NCC(=O)NC(C(=O)[O-])c1ccccc1,
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,7.18,QAGYKUNXZHXKMR-UHFFFAOYSA-O,40467346.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir.,,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,
+[C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][S][=C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][#Branch2],C=Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1,7.18,JIGVSEGWXGVUQI-UHFFFAOYSA-N,24752840.0,"cid is 24752840,compound_name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-ethenylthieno[3,2-d]pyrimidin-4-amine,cid_paras is 24752840,Molecular_Weight is 411.9,XLogP3 is 6.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 411.0608391,Monoisotopic_Mass is 411.0608391,Topological_Polar_Surface_Area is 75.3,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 530.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1,
+[C][NH1+1][C][C][C][N][Branch2][Ring1][=N][C][=C][N][=C][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O-1][=C][Ring1][O][=N][Ring1][P][C][C][Ring2][Ring1][Branch2],C[NH+]1CCCN(c2cncc(-c3cccc(C=CC(=O)[O-])c3)n2)CC1,7.18,DTBFDAJNODVUMF-UHFFFAOYSA-N,,,,C[NH+]1CCCN(c2cncc(-c3cccc(C=CC(=O)[O-])c3)n2)CC1,
+[N][C][=N][C][Branch1][C][N][=C][C][Branch2][Ring1][#Branch2][O][C][C][C][C][NH1+1][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C][=C][C][=C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][N],Nc1nc(N)c2c(OCC3CC[NH+](Cc4cccc(Cl)c4Cl)CC3)cccc2n1,7.18,XVLUVRFYGVJKGJ-UHFFFAOYSA-O,,,,Nc1nc(N)c2c(OCC3CC[NH+](Cc4cccc(Cl)c4Cl)CC3)cccc2n1,
+[C][C][Branch1][C][C][N][N][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch1],CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21,7.18,QFGDRGRJMYSRIW-UHFFFAOYSA-N,,,CHEMBL1231370,,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][N][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][C][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2],COc1ccc(CC(=O)Nc2cn(C3CC(O)C3)cn2)cc1,7.18,SVPUOZWGAJVQMQ-UHFFFAOYSA-N,,,,COc1ccc(CC(=O)Nc2cn(C3CC(O)C3)cn2)cc1,
+[C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][NH1][Ring1][=N],CC1C[NH+](Cc2ccccc2)CC1c1nc(=O)c2cnn(C(C)C)c2[nH]1,7.18,PUGMRQMXTZPAIZ-UHFFFAOYSA-O,,,,CC1C[NH+](Cc2ccccc2)CC1c1nc(=O)c2cnn(C(C)C)c2[nH]1,
+[C][C][O][C][=C][C][=N][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][C][C][C],CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCC[NH+](C)C,7.18,MIURWHKJMYMLCP-UHFFFAOYSA-O,,,,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCC[NH+](C)C,
+[O][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12,7.18,CKSVYVHLZNMXLX-UHFFFAOYSA-N,,,CHEMBL64780,,31875.0
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,7.18,SKXLFLMRNPNEGK-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)[O-])C(C)O)C(C)O,
+[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(C)C)cc1,7.18,WRQYTVUHKWFTAU-UHFFFAOYSA-N,,,,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(C)C)cc1,
+[C][O][C][C][C][N][Branch2][Ring2][Ring2][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][NH1][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=Ring1][#Branch2][C][=N][Ring1][=C][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O],COC1CCN(c2nccc(Nc3cc4[nH]c(-c5cn[nH]c5)cc4cn3)n2)CC1,7.18,ZYQLGVMUVCWJRA-UHFFFAOYSA-N,,,CHEMBL3354186,,430744.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][B][Branch1][C][O][O],CC(C)CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,7.18,VZMRFDBJWMQFQD-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,
+[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][N],CC1(C)CCC(C)(C)c2cc(C(O)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21,7.19,AYAJZQYENGWICE-UHFFFAOYSA-M,,,,CC1(C)CCC(C)(C)c2cc(C(O)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][NH1][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2nc(-c3ccccc3O)[nH]c2c1,7.19,URJKRCBBKTXOHS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2nc(-c3ccccc3O)[nH]c2c1,
+[NH3+1][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],7.19,HNDVDQJCIGZPNO-UHFFFAOYSA-N,773.0,"This molecule is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).",,[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],
+[C][C][Branch1][C][C][C][Branch2][=Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][S][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch2][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][N][C][Ring2][Branch1][Ring2][=O][C][Branch1][C][C][O],CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC1CSSCC(C(=O)N2CCCC2C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)O)C(C)O)NC1=O)C(C)O,7.19,GQSJMVUHSUWGEU-UHFFFAOYSA-P,,,,CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC1CSSCC(C(=O)N2CCCC2C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)O)C(C)O)NC1=O)C(C)O,
+[C][C][Branch1][C][C][C][Branch2][=Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][S][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch2][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][N][C][Ring2][Branch1][Ring2][=O][C][Branch1][C][C][O],CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC1CSSCC(C(=O)N2CCCC2C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)O)C(C)O)NC1=O)C(C)O,7.19,GQSJMVUHSUWGEU-UHFFFAOYSA-P,,,,CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC1CSSCC(C(=O)N2CCCC2C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)O)C(C)O)NC1=O)C(C)O,
+[O][=C][Branch2][Ring2][=Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(NC(Cc1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)CO)OCc1cccnc1,7.19,QCUBCTPTNWPFBC-UHFFFAOYSA-N,,,,O=C(NC(Cc1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)CO)OCc1cccnc1,
+[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C(Cc1cccs1)NC(B(O)O)c1cccc(C(=O)[O-])c1,7.19,HQLQTGGLHBYZSA-UHFFFAOYSA-M,,,,O=C(Cc1cccs1)NC(B(O)O)c1cccc(C(=O)[O-])c1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,7.19,RUUOIINPNMNPIU-UHFFFAOYSA-N,,,CHEMBL121941,,
+[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O],CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,7.19,HFHZKZSRXITVMK-UHFFFAOYSA-N,4641.0,"This molecule is a metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, an antineoplastic agent and an antimicrobial agent. It is a member of pyrazolidines and a member of phenols. It is functionally related to a phenylbutazone.",CHEMBL1228,,
+[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N],O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)c1cc(F)cc(N2CCOCC2)c1,7.19,WDYHPKURZUGMIN-UHFFFAOYSA-N,,,CHEMBL194436,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][Cl],NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,7.19,ZZUFCTLCJUWOSV-UHFFFAOYSA-M,4739262.0,"cid is 4739262,compound_name is 4-Chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate,cid_paras is 4739262,Molecular_Weight is 329.74,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 328.9998953,Monoisotopic_Mass is 328.9998953,Topological_Polar_Surface_Area is 134,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is -1,Complexity is 475,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,7.19,QLOIOASGERKBSU-UHFFFAOYSA-N,6102733.0,"cid is 6102733,compound_name is Cbz-D-Ala-Val-Phe-ol,cid_paras is 6102733,Molecular_Weight is 455.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 455.24202116,Monoisotopic_Mass is 455.24202116,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 615,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,
+[N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][C][=C][C][=Branch1][C][=O][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#C][C][=C][C][=Branch1][C][=O][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C],NC(=O)C(Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1,7.19,UFODMKCMIALWNE-UHFFFAOYSA-N,,,,NC(=O)C(Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1,
+[C][NH1+1][C][C][N][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][#C],C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1,7.19,BMCKWRUTJXVUFF-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3cccs3)C4)cc2)CC1,
+[O][C][C][NH2+1][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O],OCC1[NH2+][NH2+]CC(O)C1O,7.19,MPYLKRQCPHTSME-UHFFFAOYSA-N,,,,OCC1[NH2+][NH2+]CC(O)C1O,
+[NH3+1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],[NH3+]C1CN(C(=O)c2cnc3ccccc3n2)CC1C(=O)N1CCCC1,7.19,XDSKICAQKGYYJF-UHFFFAOYSA-O,,,,[NH3+]C1CN(C(=O)c2cnc3ccccc3n2)CC1C(=O)N1CCCC1,
+[O][=C][C][C][Branch2][Branch1][Branch2][C][=C][C][=C][Branch2][Ring2][N][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][N][Ring1][=N][C][=C][Ring2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring2][#Branch1],O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)C3=NC(Cc4ccccc4F)CN3)cc2)S(=O)(=O)N1,7.19,HRQDONKCLCDEJL-UHFFFAOYSA-N,,,,O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)C3=NC(Cc4ccccc4F)CN3)cc2)S(=O)(=O)N1,
+[C][C][C][C][C][C][=C][C][C][=C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,7.19,WSXMIFGRYXQZQZ-UHFFFAOYSA-N,11707590.0,"This molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It has a role as an antigen. It is functionally related to an alpha-D-galactose.",,CCCCCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][C][C],CC(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)NC(CC1CCCCC1)C(=O)NC(C=O)Cc1c[nH]cn1)C(C)C,7.19,SENRSUXIIOUWCL-UHFFFAOYSA-N,,,,CC(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)NC(CC1CCCCC1)C(=O)NC(C=O)Cc1c[nH]cn1)C(C)C,
+[O][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][O],O=C(CNS(=O)(=O)c1ccc(F)cc1)NO,7.19,VZIHLWUAHZZPHQ-UHFFFAOYSA-N,,,CHEMBL4087610,,591297.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1cnc(Sc2ccccc2)c(C(=O)NCCc2ccccc2)c1,7.19,MGWPMEUXUFQQAQ-UHFFFAOYSA-N,,,CHEMBL1094898,,219547.0
+[C][O][C][=C][C][=C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][F],COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F,7.19,TUTZKAQTSPMEBI-UHFFFAOYSA-N,,,CHEMBL456218,,
+[C][C][C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][S][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Cl][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][O][C][Ring2][Ring1][=N][=Ring1][=Branch2],CCCc1c(OCCCSc2ccc(CC(=O)[O-])cc2Cl)ccc2c(C(F)(F)F)noc12,7.19,TZBRFAASYWFUGK-UHFFFAOYSA-M,,,,CCCc1c(OCCCSc2ccc(CC(=O)[O-])cc2Cl)ccc2c(C(F)(F)F)noc12,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][=Branch1][S][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Branch1][=Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][N][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][Ring2][Ring1][Branch2][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][Ring2][Ring2][=Branch1][N][C][Branch1][C][C][=O][C][Ring2][Branch1][Ring2][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4[N+](C)(C)C)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O,7.19,WQUCMKJYZLSZGP-UHFFFAOYSA-O,139584483.0,This molecule is a natural product found in Streptomyces anulatus with data available.,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4[N+](C)(C)C)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O,
+[N][#C][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][B][Ring1][=Branch1][O][C][=C][Ring1][P][C][#N],N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1C#N,7.19,UBMGTTRDNUKZMT-UHFFFAOYSA-N,24806574.0,This molecule is under investigation in clinical trial NCT01301508 (Efficacy and Safety of This molecule and AN2728 Topical Ointments to Treat Mild-to-moderate Atopic Dermatitis).,CHEMBL4467344,,
+[C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCCNC(=O)C(O)CC(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)CC,7.19,UDNIFTKCMDIXFC-UHFFFAOYSA-M,,,,CCCNC(=O)C(O)CC(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)CC,
+[C][S][C][C][C][Branch2][Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],7.19,SRHAXDYGMOJKNR-UHFFFAOYSA-P,,,,CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][NH1+1][C][C][N][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][=N][NH1][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2][Branch1][C][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][=Branch2],C[NH+]1CCN(C(=O)N2Cc3c(NC(=O)c4cccc(Oc5ccccc5)c4)n[nH]c3C2(C)C)C(Cc2ccccc2)C1,7.19,VGRHRLOVUZTBHT-UHFFFAOYSA-O,,,,C[NH+]1CCN(C(=O)N2Cc3c(NC(=O)c4cccc(Oc5ccccc5)c4)n[nH]c3C2(C)C)C(Cc2ccccc2)C1,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)[O-],7.19,FFEARJCKVFRZRR-UHFFFAOYSA-N,876.0,"This molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It is functionally related to a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.",CHEMBL274119,,
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch1][N][C][C][O][=N][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][F],CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F,7.19,RFXIGXFNQUUTSZ-UHFFFAOYSA-N,,,CHEMBL2047869,,354571.0
+[C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][S][C][C][=C][C][=Branch2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][S][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][Ring2][Branch1][S][=O][C][S][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Ring2][Branch2][Branch1],CCC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C2CSCc3cc(cc(c3)CSCC(C(=O)NCC(N)=O)NC(=O)C(C)NC(=O)C(CO)NC1=O)CSCC(NC(=O)C(C)[NH3+])C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(C)C)C(=O)NC(CC(=O)[O-])C(=O)N2,7.19,AQJQKEFEGAQFNX-UHFFFAOYSA-P,,,,CCC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C2CSCc3cc(cc(c3)CSCC(C(=O)NCC(N)=O)NC(=O)C(C)NC(=O)C(CO)NC1=O)CSCC(NC(=O)C(C)[NH3+])C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(C)C)C(=O)NC(CC(=O)[O-])C(=O)N2,
+[N][C][=N][C][=N][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][Branch1][C][F][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring1][S][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],Nc1ncnc2ccc(-c3cc(F)cc(NC(=O)C[NH+]4CCCC4)c3)cc12,7.19,GDCGMGVDMXRLGC-UHFFFAOYSA-O,,,,Nc1ncnc2ccc(-c3cc(F)cc(NC(=O)C[NH+]4CCCC4)c3)cc12,
+[O][=C][Branch1][=C][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][Cl][C][=C][NH1][C][=N][C][=C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Ring2][Ring1][P],O=C(c1cc(CO)ccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc12,7.19,RHZPBNHUNKAZOC-UHFFFAOYSA-O,,,,O=C(c1cc(CO)ccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc12,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][S][C][C][=C][C][=N][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C][=C][Ring2][Ring1][Branch2],COc1ccc(OC)c(Sc2ccc3nnc(-c4cnn(C)c4)n3n2)c1,7.19,RAHGVIZTQAHVRX-UHFFFAOYSA-N,,,CHEMBL3326128,,426174.0
+[NH3+1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)[O-])C(=O)[O-],7.2,WHUUTDBJXJRKMK-UHFFFAOYSA-M,4525487.0,"This molecule is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).",,[NH3+]C(CCC(=O)[O-])C(=O)[O-],
+[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][Branch1][#C][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring1][S],Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(N2CC[NH+]3CCCCC3C2)cc1,7.2,ZGHFWBDHZZKWSI-UHFFFAOYSA-O,,,,Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(N2CC[NH+]3CCCCC3C2)cc1,
+[O][=S][=Branch1][C][=O][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][Branch1][Ring1][C][O][C][Ring1][=Branch2],O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]C(CO)C2,7.2,YTBGBMPLINFTBQ-UHFFFAOYSA-O,,,,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]C(CO)C2,
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O],OCC1C[NH2+]CC(O)C1O,7.2,QPYJXFZUIJOGNX-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1O,
+[N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][=C][S][Branch1][C][N][=Branch1][C][=O][=O],Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O,7.2,KRVABEGPNKGLOT-UHFFFAOYSA-N,69561.0,"CID is 69561,compound_name is 4-Amino-6-(trifluoromethyl)benzene-1,3-disulfonamide,cid_paras is 69561,Molecular_Weight is 319.3,XLogP3 is -0.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 2,Exact_Mass is 318.99083258,Monoisotopic_Mass is 318.99083258,Topological_Polar_Surface_Area is 163,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 533.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL418,,459.0
+[C][C][NH2+1][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O],CC1[NH2+]C(CNC(=O)c2cccc3c2C(=O)c2ccccc2-3)C(O)C(O)C1O,7.2,NQPIYVRYYGVNCF-UHFFFAOYSA-O,,,,CC1[NH2+]C(CNC(=O)c2cccc3c2C(=O)c2ccccc2-3)C(O)C(O)C1O,
+[O][=N+1][Branch1][C][O-1][N][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],O=[N+]([O-])Nc1nccn1Cc1ccc(Cl)nc1,7.2,TYLCDJYHUVCRBH-UHFFFAOYSA-N,,,CHEMBL95367,,55640.0
+[C][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],CCCCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,7.2,TYFOVYYNQGNDKH-UHFFFAOYSA-N,,,,CCCCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][NH1][C][=N][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][Ring1][S][C][=C][Ring2][Ring1][=Branch2],O=C([O-])Cc1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1,7.2,SWXKLXXVFMYMDP-UHFFFAOYSA-M,,,,O=C([O-])Cc1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1,
+[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][N][Branch1][#C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][Branch2][C][=N][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],COc1ccc(CC(=O)Nc2cn(C3CC(NC(C)=O)C3)cn2)cc1,7.2,PUVVKKBHOWNLRX-UHFFFAOYSA-N,,,,COc1ccc(CC(=O)Nc2cn(C3CC(NC(C)=O)C3)cn2)cc1,
+[C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1][C][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring1][S],CCN(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,7.2,RFISBOUXKIOATP-UHFFFAOYSA-N,,,,CCN(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,
+[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch2][Ring2][N][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][P],O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1,7.2,BFTPDUXUTFGDLP-UHFFFAOYSA-N,,,CHEMBL1090356,,218456.0
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][=Branch1][C][=O][N][=O][C][=C][Ring2][Ring1][Ring1],CN(C)c1ccc(C(=O)NCCCCCCC(=O)N=O)cc1,7.2,ADRCVYPZXHBRDV-UHFFFAOYSA-N,,,,CN(C)c1ccc(C(=O)NCCCCCCC(=O)N=O)cc1,
+[C][C][C][O][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][P][C][C][=C][C][=C][Branch1][C][N][NH1][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][=N][C][Branch1][C][N][=N][Ring1][P],CC1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1,7.2,WNVXQKKSIHKYCX-UHFFFAOYSA-N,,,,CC1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1,
+[N][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][C][=C][Branch1][C][F][C][=C][Ring1][S][O][C][C][C][Branch1][C][O][C][O],NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCCC(O)CO,7.2,HNTGGMMWHHPHAE-UHFFFAOYSA-N,,,,NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCCC(O)CO,
+[C][O][C][C][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][=N][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][C][=C][Ring1][=C][Br][=N][NH1][Ring2][Ring1][Branch1],COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1,7.2,GRMVXENVVBTWDY-UHFFFAOYSA-N,,,CHEMBL2088093,,358516.0
+[NH3+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O-1],[NH3+]C(C(=O)[O-])C1CCC1C(=O)[O-],7.2,SRAFHGOPGVYULO-UHFFFAOYSA-M,,,,[NH3+]C(C(=O)[O-])C1CCC1C(=O)[O-],
+[C][N][Branch1][C][O][C][=Branch1][C][=O][C][C][C][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CN(O)C(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-],7.2,YWTXUGAXXGHUOR-UHFFFAOYSA-M,,,,CN(O)C(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-],
+[O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P],O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1,7.2,ZNLWDFKEMBITLP-UHFFFAOYSA-N,,,CHEMBL3110107,,401250.0
+[C][C][=Branch1][C][=O][N][C][Branch2][N][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][C][=C][C][C][C][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][Ring2][#Branch1][Ring1][=O][C][Branch1][C][C][O],CC(=O)NC(C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCCCCC=CCCCC(C)(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(=O)[O-])NC1=O)C(C)O,7.2,XSFSVPWKYFRBGI-UHFFFAOYSA-M,,,,CC(=O)NC(C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCCCCC=CCCCC(C)(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(=O)[O-])NC1=O)C(C)O,
+[C][=C][C][NH1+1][Branch1][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][S],C=CC[NH+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,7.21,CMYCCJYVZIMDFU-UHFFFAOYSA-O,40428584.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of Ro 48-8071. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a Ro 48-8071.,,C=CC[NH+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2],CCS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1,7.21,FJGWLOKDOKYXMU-UHFFFAOYSA-O,,,,CCS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1,
+[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,7.21,KTUFNOKKBVMGRW-UHFFFAOYSA-P,,,,Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,
+[C][C][C][Branch1][Ring1][C][=O][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][Ring1][O][C][C][C][C][C][Ring1][Branch2][Ring1][=C],CCC(C=O)C1NC(C(=O)[O-])=C2C(OC)CCCC21,7.21,RQGZCBGWRJZSEP-UHFFFAOYSA-M,,,,CCC(C=O)C1NC(C(=O)[O-])=C2C(OC)CCCC21,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring2],CC(=O)c1ccc(-c2ccc(CCC(O)CC(=O)[O-])cc2)cc1,7.21,QSVVRYPBRVSBDL-UHFFFAOYSA-M,,,,CC(=O)c1ccc(-c2ccc(CCC(O)CC(=O)[O-])cc2)cc1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=N][NH1][C][=C][Ring1][=Branch2][Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4n[nH]cc34)n2)c1,7.21,FIWCLCRWDUELGO-UHFFFAOYSA-N,15980171.0,"cid is 15980171,compound_name is N^4^-1H-Indazol-4-YL-N^2^-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine,cid_paras is 15980171,Molecular_Weight is 380.4,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 380.10554495,Monoisotopic_Mass is 380.10554495,Topological_Polar_Surface_Area is 121,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 597,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1236772,,229010.0
+[C][C][N][C][=Branch1][C][=O][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,7.21,AAAQFGUYHFJNHI-UHFFFAOYSA-N,46943432.0,This molecule is a benzodiazepine.,,CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,
+[C][C][Branch1][C][C][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][O][=C][Branch2][Ring2][C][C][=N][C][=C][C][=C][Branch1][O][O][C][Branch1][C][C][C][Branch1][C][N][=O][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][C][C][Ring2][Ring1][=C][=O],CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(OC(C)C(N)=O)cc3S(=O)(=O)N2)c1=O,7.21,BPHLZVCJUQBQLM-UHFFFAOYSA-N,,,CHEMBL403170,,
+[NH3+1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],[NH3+]CCCC(=O)Nc1ccc(OCc2ccccc2)cc1,7.21,QTWBKNVNGVYTNZ-UHFFFAOYSA-O,,,,[NH3+]CCCC(=O)Nc1ccc(OCc2ccccc2)cc1,
+[O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O],O=C(CNS(=O)(=O)c1ccccc1)NO,7.21,QTUCHEGSWFEUBW-UHFFFAOYSA-N,,,CHEMBL2385479,,386007.0
+[C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][=N][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P][=C][Ring2][Ring1][=C][O],CC(C)CCC1(C)CN(C2CCCC2)C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C1O,7.21,TXEOLWVIZKSKML-UHFFFAOYSA-N,,,,CC(C)CCC1(C)CN(C2CCCC2)C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C1O,
+[N][C][=N][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][=O],Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O,7.21,ZTKOUSVWVUFWQC-UHFFFAOYSA-N,,,CHEMBL597839,,210880.0
+[C][=C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],C=CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,7.21,BICRTLVBTLFLRD-UHFFFAOYSA-N,,,,C=CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1],NS(=O)(=O)c1nccs1,7.21,WKXVETMYCFRGET-UHFFFAOYSA-N,,,,NS(=O)(=O)c1nccs1,
+[C][C][C][O][C][S][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][C][=C][Ring1][Branch2][F][C][Ring1][S][=C][Branch1][C][C][C][=Ring2][Ring1][=Branch2][Br],CCCOc1sc(C(=O)N2C3CCC2CC(c2cc(C[NH3+])ccc2F)C3)c(C)c1Br,7.21,SZKGHXMOYDKXPX-UHFFFAOYSA-O,,,,CCCOc1sc(C(=O)N2C3CCC2CC(c2cc(C[NH3+])ccc2F)C3)c(C)c1Br,
+[N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring1][=C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],NC(=O)c1ccc2[nH]c(-c3ccc(Oc4cccc(O)c4)cc3)nc2c1,7.21,PMCFOCQQFLSWEU-UHFFFAOYSA-N,,,CHEMBL367263,,104793.0
+[O][C][C][O][C][Branch2][Ring1][#Branch1][O][C][C][#C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch2][O],OCC1OC(OCC#Cc2ccc(-c3ccccc3)cc2)C(O)C(O)C1O,7.21,UEPMXFZVTJIHES-UHFFFAOYSA-N,,,,OCC1OC(OCC#Cc2ccc(-c3ccccc3)cc2)C(O)C(O)C1O,
+[C][C][C][Branch1][N][NH2+1][C][Branch1][C][C][C][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][F],CCC([NH2+]C(C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F,7.21,DXPCUPMRYIXTFI-UHFFFAOYSA-O,,,,CCC([NH2+]C(C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F,
+[C][O][C][=C][N][=C][NH1][C][=C][Branch2][Ring2][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1,7.21,WLYQGNIWNGFGPH-UHFFFAOYSA-N,,,CHEMBL4226338,,619095.0
+[C][C][Branch1][C][O][C][Branch1][Ring1][C][=O][C][C][C][Branch1][C][S][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][=Branch2],CC(O)C(C=O)C1CC(S)=C(C(=O)[O-])N1,7.21,SLFHILYUUBONDI-UHFFFAOYSA-M,,,,CC(O)C(C=O)C1CC(S)=C(C(=O)[O-])N1,
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][N][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][F],CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc[nH]c3c2)c1F,7.21,CWDHWLRBSAIDBH-UHFFFAOYSA-N,,,CHEMBL1945163,,343379.0
+[C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][C][Ring1][P][C][Ring2][Ring1][#Branch1],CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4n[nH]cc4c3)CC1)C2,7.21,BJMKYJZZEBEMKH-UHFFFAOYSA-N,,,CHEMBL3359262,,433041.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1],NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(Br)cc32)cc1,7.22,ODZNNZYRBRRREX-UHFFFAOYSA-N,,,CHEMBL411491,,167204.0
+[C][C][Branch1][C][O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring2][C][NH2+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(O)C(NC(=O)C1CCC[NH2+]1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C[NH2+]C(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)[O-])Cc1ccccc1,7.22,WNWJVPXOYQRRNI-UHFFFAOYSA-N,,,,CC(O)C(NC(=O)C1CCC[NH2+]1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C[NH2+]C(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)[O-])Cc1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)[O-],7.22,ROHFNLRQFUQHCH-UHFFFAOYSA-N,5255803.0,"This molecule is a natural product found in Populus tremula, Synechocystis, and other organisms with data available.",CHEMBL46575,,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Branch1][Ring2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][#Branch2][O][C][C][Branch1][C][O][C][NH1+1][=C][Branch1][=Branch1][N][Branch1][C][C][C][O][C][Ring1][Branch2][C][Ring1][N][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring2][Ring1][O][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring2][=Branch1][O],CC(=O)NC1C(OC2C(CO)OC(OC3C(O)C4[NH+]=C(N(C)C)OC4C3CO)C(NC(C)=O)C2O)OC(CO)C(O)C1O,7.22,MDWNFWDBQGOKNZ-UHFFFAOYSA-O,,,,CC(=O)NC1C(OC2C(CO)OC(OC3C(O)C4[NH+]=C(N(C)C)OC4C3CO)C(NC(C)=O)C2O)OC(CO)C(O)C1O,
+[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring1][=C][S][Ring2][Ring1][Ring2],Cc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1,7.22,JJDRRZFRTKZLFT-UHFFFAOYSA-N,,,CHEMBL47527,,
+[C][C][Branch1][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][O][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][P][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][Branch1][C][Cl][=C][Ring1][P][Cl][=N][N][Ring2][Ring1][#Branch1][C][C][C][Ring2][Ring1][=C],CC(C)CC(NC(N)=[NH2+])C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)[O-])o4)c(Cl)c3Cl)nn2C)CC1,7.22,VNZHOIDQBPFEJU-UHFFFAOYSA-N,23530988.0,"cid is 23530988,compound_name is 5-[[2,3-Dichloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)-4-methylpentanoyl]amino]acetyl]piperidin-4-yl]-1-methylpyrazol-3-yl]phenoxy]methyl]furan-2-carboxylic acid,cid_paras is 23530988,Molecular_Weight is 662.6,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 12,Exact_Mass is 661.2182373,Monoisotopic_Mass is 661.2182373,Topological_Polar_Surface_Area is 191,""Unit"":""Ų"",Heavy_Atom_Count is 45,Formal_Charge is 0,Complexity is 1060.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CC(NC(N)=[NH2+])C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)[O-])o4)c(Cl)c3Cl)nn2C)CC1,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],C[N+](C)(C)CC(=O)[O-],7.22,KWIUHFFTVRNATP-UHFFFAOYSA-N,247.0,"This molecule is a modified amino acid consisting of glycine with three methyl groups that serves as a methyl donor in several metabolic pathways and is used to treat the rare genetic causes of homocystinuria. This molecule has had only limited clinical use, but has not been linked to instances of serum enzyme elevations during therapy or to clinically apparent liver injury.",CHEMBL1182,,
+[O][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][C][C][NH1+1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][Ring1][#Branch1],O=c1[nH]c(=O)n(CCCC[NH+]2CC=C(c3ccccc3)CC2)c2cccc(F)c12,7.22,PNPFDRCIGCUCMN-UHFFFAOYSA-O,,,,O=c1[nH]c(=O)n(CCCC[NH+]2CC=C(c3ccccc3)CC2)c2cccc(F)c12,
+[C][C][=N][C][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][S][Ring1][=N],CC1=NC2C(OC(CO)C(O)C2O)S1,7.22,DRHXTSWSUAJOJZ-UHFFFAOYSA-N,,,,CC1=NC2C(OC(CO)C(O)C2O)S1,
+[C][C][Branch1][C][O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring2][C][NH2+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(O)C(NC(=O)C1CCC[NH2+]1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C[NH2+]C(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)[O-])Cc1ccccc1,7.22,WNWJVPXOYQRRNI-UHFFFAOYSA-N,,,,CC(O)C(NC(=O)C1CCC[NH2+]1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C[NH2+]C(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)[O-])Cc1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])CO)C(=O)[O-],7.22,LYEVGKXPDDLYLP-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])CO)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][NH3+1][C][Branch1][C][C][Branch1][C][C][C],CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C,7.22,LMIQCBIEAHJAMZ-UHFFFAOYSA-O,,,,CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)[O-])C(C)C)C(C)C,7.22,FAXGPCHRFPCXOO-UHFFFAOYSA-M,24916841.0,This molecule is a pentapeptide and a monocarboxylic acid anion. It is a conjugate base of a pepstatin A.,,CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)[O-])C(C)C)C(C)C,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=NH2+1][S][Ring1][=Branch1],NS(=O)(=O)c1n[nH]c(=[NH2+])s1,7.22,VGMVBPQOACUDRU-UHFFFAOYSA-O,,,,NS(=O)(=O)c1n[nH]c(=[NH2+])s1,
+[C][C][=Branch1][C][=O][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(=O)CCC(NC(=O)C1CCC[NH2+]1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,7.22,WAQSODPBDLRRTA-UHFFFAOYSA-O,,,,CC(=O)CCC(NC(=O)C1CCC[NH2+]1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,
+[C][O][C][=C][C][=N][C][=C][C][Branch1][C][N][=N][C][=C][Branch1][C][C][C][Branch1][C][N][=C][C][=C][Ring1][Branch2][C][Ring1][=N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC,7.22,NVINUNQBDNEMSY-UHFFFAOYSA-N,,,CHEMBL235157,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C][N+1][C][Branch1][C][Cl][C][NH2+1][C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][N][C][=C][C][C][Branch1][=Branch2][N+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][NH2+1][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N],CS(=O)(=O)NCc1cccc(C2C[N+]3C(Cl)C[NH2+]C3C(NC3=CCC([N+]4CCOCC4)C=C3)[NH2+]2)c1,7.22,DVAIJHVPOQYHPF-UHFFFAOYSA-P,,,,CS(=O)(=O)NCc1cccc(C2C[N+]3C(Cl)C[NH2+]C3C(NC3=CCC([N+]4CCOCC4)C=C3)[NH2+]2)c1,
+[C][=C][C][C][Branch1][C][C][=C][N][C][=Ring1][=Branch1][CH1][C][=C][Branch1][C][C][C][Branch1][Ring1][C][=C][=C][N][Ring1][Branch2][Fe+5][Ring1][N][N][C][=Branch2][Ring2][#C][=C][Branch1][C][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][O][CH1][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Branch1][#Branch1][N][Ring1][O][Ring2][Ring1][Branch2][CH1][Ring2][Ring1][O][CH1][Ring2][Ring2][=Branch1],C=Cc1c(C)c2n3c1[CH]c1c(C)c(C=C)c4n1[Fe+5]31n3c(c(C)c(CCC(=O)[O-])c3[CH]c3c(CCC(=O)[O-])c(C)c(n31)[CH]4)[CH]2,7.22,OJFZILNDNQXAAZ-UHFFFAOYSA-L,,,,C=Cc1c(C)c2n3c1[CH]c1c(C)c(C=C)c4n1[Fe+5]31n3c(c(C)c(CCC(=O)[O-])c3[CH]c3c(CCC(=O)[O-])c(C)c(n31)[CH]4)[CH]2,
+[C][N][C][=C][Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][Ring1][C][#N][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][N][C][Ring2][Ring1][Ring2][=O],Cn1c2c(c3ccc(Cl)cc31)C(C#N)C1(CC[NH2+]CC1)NC2=O,7.22,LPFQFJAOMCGYCP-UHFFFAOYSA-O,,,,Cn1c2c(c3ccc(Cl)cc31)C(C#N)C1(CC[NH2+]CC1)NC2=O,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][=N][Ring1][#Branch2][C][C][=C][C][=C][Branch2][Ring1][P][O][C][C][=C][N][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][=N][Ring1][P][C][=C][Ring2][Ring1][=Branch2][C][C][=C][C][=Branch2][Ring1][S][=C][Branch2][Ring1][Ring1][O][C][C][=C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][Ring2][Branch1][=C][O][C][C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=Branch1][=C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][#Branch1][=N][O][C][=C][O][Ring2][=Branch1][Branch1][C][Ring2][Branch2][Ring1],COc1cc2c3cc1OC=COc1cc4c(cc1OCc1cn(CCC(=O)[O-])nn1)Cc1cc5c(OCc6cn(CCc7ccc(S(N)(=O)=O)cc7)nn6)cc1Cc1cc(c(OCc6cn(CCC(=O)[O-])nn6)cc1C4)OCCOc1cc(c(cc1OC)Cc1cc(c(OC)cc1C3)OC=CO5)C2,7.22,UZCXBUBFZGQXNV-UHFFFAOYSA-L,,,,COc1cc2c3cc1OC=COc1cc4c(cc1OCc1cn(CCC(=O)[O-])nn1)Cc1cc5c(OCc6cn(CCc7ccc(S(N)(=O)=O)cc7)nn6)cc1Cc1cc(c(OCc6cn(CCC(=O)[O-])nn6)cc1C4)OCCOc1cc(c(cc1OC)Cc1cc(c(OC)cc1C3)OC=CO5)C2,
+[C][C][=Branch1][C][=O][C][C][C][C][C][C][=C][C][=Branch1][C][=O][O-1],CC(=O)CCCCCC=CC(=O)[O-],7.22,INJRDZMWIAYEMM-UHFFFAOYSA-M,6999355.0,"cid is 6999355,compound_name is 9-Oxodec-2-enoate,cid_paras is 6999355,Molecular_Weight is 183.22,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 183.102119336,Monoisotopic_Mass is 183.102119336,Topological_Polar_Surface_Area is 57.2,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is -1,Complexity is 189,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)CCCCCC=CC(=O)[O-],
+[C][C][C][C][C][C][=C][C][C][=C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1],CCCCCC=CCC=CCCCCCC(O)CCCC(=O)[O-],7.22,DEAPPYHSCUWMEW-UHFFFAOYSA-M,,,,CCCCCC=CCC=CCCCCCC(O)CCCC(=O)[O-],
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Branch2][=O],CN1C(=[NH2+])NC(c2ccncc2)(c2cccc(-c3cccnc3)c2)C1=O,7.22,AIKOTXHNUIYVMD-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(c2ccncc2)(c2cccc(-c3cccnc3)c2)C1=O,
+[O][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Branch1][C][O][C][Ring2][Ring1][C],O=C1C=CC(C(=O)N2Cc3ccccc3C2)=C(O)C1,7.22,HCUNYLRJJWYBAS-UHFFFAOYSA-N,,,,O=C1C=CC(C(=O)N2Cc3ccccc3C2)=C(O)C1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2][C][Branch1][C][F][=C][Ring2][Ring1][O],CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C[NH3+])c2)c(F)c1,7.22,ZLUOAFAJSUPHOG-UHFFFAOYSA-O,,,,CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C[NH3+])c2)c(F)c1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][Cl],NS(=O)(=O)c1cc(C(=O)CSc2nc3cc(Br)ccc3[nH]2)ccc1Cl,7.22,ABLVCEKUEJSYQL-UHFFFAOYSA-N,,,CHEMBL1271638,,233074.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring1][S][O][Ring2][Ring1][Ring1],O=C([O-])c1cc2cc3ccc4oc(C(=O)[O-])cc4c3cc2o1,7.22,IPFSIVVOJSEJOL-UHFFFAOYSA-L,,,,O=C([O-])c1cc2cc3ccc4oc(C(=O)[O-])cc4c3cc2o1,
+[O][=C][Branch1][C][O-1][C][C][=C][N][Branch1][C][O][C][=Branch1][C][=O][C][=Ring1][Branch2],O=C([O-])c1ccn(O)c(=O)c1,7.22,JFXSGPUFCQCCQM-UHFFFAOYSA-M,,,,O=C([O-])c1ccn(O)c(=O)c1,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CCC(C)C([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-],7.22,CIJLNXXMDUOFPH-UHFFFAOYSA-N,,,,CCC(C)C([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][Branch2][Ring1][Branch1][C][N+1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C[N+]1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,7.22,JCUUWQVIHLKLHU-UHFFFAOYSA-N,,,,CC(C[N+]1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,
+[Cl][C][=C][C][Branch1][C][Cl][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][#Branch2],Clc1cc(Cl)c2[nH]nnc2c1,7.22,JIEIAVACOCLACU-UHFFFAOYSA-N,,,,Clc1cc(Cl)c2[nH]nnc2c1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][N][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=N][=O],CN1C(=[NH2+])NC(C)(c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)CC1=O,7.22,ZJFIBYCNZHIVEL-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(C)(c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)CC1=O,
+[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][=C][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],NC(=O)c1ccc2nc(-c3ccc(OCC4CC[NH2+]CC4)cc3)[nH]c2c1,7.22,UAGGEYIEZHEDQH-UHFFFAOYSA-O,,,,NC(=O)c1ccc2nc(-c3ccc(OCC4CC[NH2+]CC4)cc3)[nH]c2c1,
+[O][=C][Branch1][C][O-1][C][C][N][C][=C][C][Branch1][S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],O=C([O-])CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,7.22,AVZCPICCWKMZDT-UHFFFAOYSA-M,,,,O=C([O-])CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,
+[O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](CC2CCCCC2)CC1,7.22,WGOJWAPMMYTFMQ-UHFFFAOYSA-N,19962178.0,"cid is 19962178,compound_name is 4-[4-[(4-Chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2,4-dioxobutanoic acid,cid_paras is 19962178,Molecular_Weight is 419.9,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 8,Exact_Mass is 419.1863361,Monoisotopic_Mass is 419.1863361,Topological_Polar_Surface_Area is 74.7,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 586.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](CC2CCCCC2)CC1,
+[C][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][=C][N][Ring1][Branch1][C][=C][Ring1][#Branch2][C][=C][Ring1][P][NH1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O][C][=Branch1][C][=O][O-1],Cc1ccc(Oc2nc3cc(Cl)c(-c4ccc5c(ccn5C)c4)cc3[nH]2)cc1C(=O)[O-],7.22,FHWSAZXFPUMKFL-UHFFFAOYSA-M,,,,Cc1ccc(Oc2nc3cc(Cl)c(-c4ccc5c(ccn5C)c4)cc3[nH]2)cc1C(=O)[O-],
+[O][=C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=N][Ring1][P],O=C1CC(NC(=O)c2c(Cl)cccc2Cl)=CC=N1,7.22,JNZLDVKPYBBTAB-UHFFFAOYSA-N,,,,O=C1CC(NC(=O)c2c(Cl)cccc2Cl)=CC=N1,
+[N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring2][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O-1],NC(=O)C(CCCCNC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCC1CCCCC1)NC(=O)C=CC(=O)[O-],7.22,HPQWYMZGEKQCNL-UHFFFAOYSA-M,,,,NC(=O)C(CCCCNC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCC1CCCCC1)NC(=O)C=CC(=O)[O-],
+[C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch2][Ring1][Ring2][S][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][S][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1)c1ccccc1,7.22,FIZSPBCJAWUURL-UHFFFAOYSA-N,,,,CC(C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1)c1ccccc1,
+[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S],O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,7.22,SGIWFELWJPNFDH-UHFFFAOYSA-N,447912.0,This molecule is an LXRalpha and LXRbeta agonist.,CHEMBL62136,,
+[C][C][N][C][=N][C][=C][C][=C][Branch1][O][C][#C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][N][N][Ring1][#C][C][=N][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],CCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1,7.22,NDZPPXQOOUNQTQ-UHFFFAOYSA-N,,,CHEMBL3128055,,404362.0
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Ring1][C][=N][=N][Ring1][Branch2],CCC(C)C(NC(=O)C(c1cc(Cl)cc(Cl)c1)[NH+](C)C)C(=O)NCc1ccnc(C=N)n1,7.22,XBUAFLLXSYLZPV-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(c1cc(Cl)cc(Cl)c1)[NH+](C)C)C(=O)NCc1ccnc(C=N)n1,
+[C][=C][C][NH1+1][Branch2][Ring2][C][C][C][C][C][Ring1][Ring1][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][C][C][Ring1][Ring1],C=CC[NH+](CC1CC1COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1,7.23,ICPGWJRDLWZVKA-UHFFFAOYSA-O,,,,C=CC[NH+](CC1CC1COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1,
+[C][C][Branch1][C][C][C][=C][NH1][N+1][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Branch1][=N][N][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][N][=C][Ring2][Ring1][=C][Ring2][Ring1][O],CC(C)c1c[nH][n+]2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC3CCC([NH3+])CC3)nc12,7.23,DRORQPAXMMOWBJ-UHFFFAOYSA-P,,,,CC(C)c1c[nH][n+]2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC3CCC([NH3+])CC3)nc12,
+[C][N][C][C][O][C][=C][C][Branch2][Branch1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][=C][Ring2][Ring2][Ring1][Ring2][Ring2][#Branch1],CN1CCOc2cc(S(=O)(=O)NC(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)ccc21,7.23,QNAGNPUNGCBSIJ-UHFFFAOYSA-N,9549201.0,"cid is 9549201,compound_name is N-[(1s)-1-(1h-Benzimidazol-2-Yl)-2-{4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}ethyl]-4-Methyl-3,4-Dihydro-2h-1,4-Benzoxazine-7-Sulfonamide,cid_paras is 9549201,Molecular_Weight is 581.7,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 7,Exact_Mass is 581.14027595,Monoisotopic_Mass is 581.14027595,Topological_Polar_Surface_Area is 167,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 1130,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CN1CCOc2cc(S(=O)(=O)NC(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)ccc21,
+[C][O][C][=C][C][Branch1][C][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][N][C][Branch1][C][O][C][C][Branch1][C][C][C],COc1cc(O)c(CCC(=O)[O-])cc1C(O)CC(C)C,7.23,FXXOBVKWYCYJJS-UHFFFAOYSA-M,,,,COc1cc(O)c(CCC(=O)[O-])cc1C(O)CC(C)C,
+[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P],CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1,7.23,QXNFPOMRKODYSK-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1,
+[C][C][Branch2][Ring2][=N][O][C][=C][C][Branch2][Ring1][O][C][=C][C][Branch1][S][C][=C][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=C][S][Ring1][=Branch2][=C][N][=C][Ring1][#C][N][=C][C][=C][Ring2][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],CC(Oc1cc(-c2cc(-c3cc(C[NH+](C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F,7.23,DNZGEPPZYMAFLN-UHFFFAOYSA-O,,,,CC(Oc1cc(-c2cc(-c3cc(C[NH+](C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F,
+[C][C][C][S][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCCSCCCOC1OC(CO)C(O)C(O)C1O,7.23,VPHBOBPNUZWASC-UHFFFAOYSA-N,,,,CCCSCCCOC1OC(CO)C(O)C(O)C1O,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O],CN1C(=[NH2+])NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O,7.23,SZDQNTKTWBPIBH-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O,
+[O][=C][Branch2][Ring2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][S][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][Ring1][=N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],O=C(NS(=O)(=O)c1ccc(NC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](CC3=C(c4ccc(Cl)cc4)CCOC3)CC2)cc1,7.23,AJWKZOOIFOHKSK-UHFFFAOYSA-O,,,,O=C(NS(=O)(=O)c1ccc(NC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](CC3=C(c4ccc(Cl)cc4)CCOC3)CC2)cc1,
+[N][#C][C][=C][C][=C][Branch2][Ring1][S][N][C][Branch1][Branch2][N][C][C][=Branch1][C][=O][O-1][=NH1+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],N#Cc1ccc(NC(NCC(=O)[O-])=[NH+]C(c2ccccc2)c2ccccc2)cc1,7.24,KGHMYJFHUHFOGL-UHFFFAOYSA-N,4447.0,"This molecule is a trisubstituted guanidine, carrying 4-cyanophenyl, diphenylmethyl and carboxymethyl substituents, which is known to act as a highly potent sweetening agent. It has a role as an epitope and a sweetening agent. It is a glycine derivative and a member of guanidines.",CHEMBL170077,,
+[C][C][O][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch2][Ring2][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][N][Ring1][P][C][C][C][Ring2][Ring1][Branch2],CCOC(=O)CON=C(c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1,7.24,RNOYCNIZOAIUSV-UHFFFAOYSA-O,149155123.0,"cid is 149155123,compound_name is [amino-[4-[[5-[1-[(E)-N-(2-ethoxy-2-oxoethoxy)-C-pyridin-2-ylcarbonimidoyl]cyclopropyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]azanium,cid_paras is 149155123,Molecular_Weight is 526.6,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 12,Exact_Mass is 526.25666291,Monoisotopic_Mass is 526.25666291,Topological_Polar_Surface_Area is 142,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 1,Complexity is 881.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCOC(=O)CON=C(c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2)n3C)CC1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][#C][C][C][C][C][NH1+1][Ring1][Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(=O)C3C3CCC[NH+]32)cc1,7.24,GJYCQHGTXMVIBG-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(=O)C3C3CCC[NH+]32)cc1,
+[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,7.24,IZUPBVBPLAPZRR-UHFFFAOYSA-N,992.0,"This molecule is a manufactured chemical that does not occur naturally. Pure pentachlorophenol exists as colorless crystals. Impure pentachlorophenol (the form usually found at hazardous waste sites) is dark gray to brown and exists as dust, beads, or flakes. Humans are usually exposed to impure pentachlorophenol (also called technical grade pentachlorophenol). This molecule was widely used as a pesticide and wood preservative. Since 1984, the purchase and use of pentachlorophenol has been restricted to certified applicators. It is no longer available to the general public. It is still used industrially as a wood preservative for utility poles, railroad ties, and wharf pilings.",CHEMBL75967,,43485.0
+[C][C][=C][N][=C][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][P],Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12,7.24,AWDORCFLUJZUQS-UHFFFAOYSA-O,,,,Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][C][O][C][Branch1][C][N][=O][C][Ring1][P][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],CC(C)(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(O)C(N)=O)C2(C)C)C(C)(C)C,7.24,LJEXABSCSDSMLF-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(O)C(N)=O)C2(C)C)C(C)(C)C,
+[C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S][C][C][Ring2][Ring1][#Branch1],CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1,7.24,ARMFMDYRYOKSOW-UHFFFAOYSA-N,,,CHEMBL248176,,
+[C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1],CNC(=O)CCC(=O)NC(Cc1ccccc1)C(O)CN(CC1CC1)S(=O)(=O)c1ccco1,7.24,IKOPFHKAECNGQI-UHFFFAOYSA-N,15947913.0,"cid is 15947913,compound_name is N-{(1s,2r)-1-Benzyl-3-[(Cyclopropylmethyl)(2-Furylsulfonyl)amino]-2-Hydroxypropyl}-N'-Methylsuccinamide,cid_paras is 15947913,Molecular_Weight is 477.6,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 13,Exact_Mass is 477.19335689,Monoisotopic_Mass is 477.19335689,Topological_Polar_Surface_Area is 137,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 746,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CNC(=O)CCC(=O)NC(Cc1ccccc1)C(O)CN(CC1CC1)S(=O)(=O)c1ccco1,
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Branch1][C][Cl][C][=C][Ring1][#C][Cl][N][=C][Branch1][C][N][N][=C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][#Branch2],CCNC(=O)c1cc2c(-c3cc(OCC[NH+]4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1,7.24,WJUNQSYQHHIVFX-UHFFFAOYSA-O,,,,CCNC(=O)c1cc2c(-c3cc(OCC[NH+]4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1,
+[C][N][C][=C][Branch2][Ring2][C][C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=N][Ring1][S][C][=Branch1][C][=O][N][C][Ring1][S][=O][C][C][=Branch1][C][=O][C][Branch1][#Branch2][O][C][C][C][N+1][Branch1][C][C][C][=C][Ring2][Ring1][S],Cn1c2c(c3c4c(c(-c5ccccc5Cl)cc31)C(=O)NC4=O)CC(=O)C(OCCC[N+](C)C)=C2,7.24,AEKHQMAESVNLPK-UHFFFAOYSA-N,,,,Cn1c2c(c3c4c(c(-c5ccccc5Cl)cc31)C(=O)NC4=O)CC(=O)C(OCCC[N+](C)C)=C2,
+[C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O-1],CC(C=Cc1c(C)cc(O)c(C)c1C)=CC=CC(C)=CC(=O)[O-],7.24,CAAFTBWHFUPDGX-UHFFFAOYSA-M,,,,CC(C=Cc1c(C)cc(O)c(C)c1C)=CC=CC(C)=CC(=O)[O-],
+[N][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][=Branch1][NH1+1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][N][C][=C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=C],N=C1C(=O)C(=O)C1[NH+]1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCS(=O)(=O)C5)cc2C1,7.24,KVVNFRACTUICKP-UHFFFAOYSA-O,,,,N=C1C(=O)C(=O)C1[NH+]1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCS(=O)(=O)C5)cc2C1,
+[N][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][=Branch1][NH1+1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][N][C][=C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=C],N=C1C(=O)C(=O)C1[NH+]1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCS(=O)(=O)C5)cc2C1,7.24,KVVNFRACTUICKP-UHFFFAOYSA-O,,,,N=C1C(=O)C(=O)C1[NH+]1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCS(=O)(=O)C5)cc2C1,
+[C][NH1+1][C][C][C][N][Branch2][Ring1][=N][C][=C][N][=C][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O-1][=C][Ring1][O][=N][Ring1][P][C][C][Ring2][Ring1][Branch2],C[NH+]1CCCN(c2cncc(-c3cccc(C=CC(=O)[O-])c3)n2)CC1,7.24,DTBFDAJNODVUMF-UHFFFAOYSA-N,,,,C[NH+]1CCCN(c2cncc(-c3cccc(C=CC(=O)[O-])c3)n2)CC1,
+[C][O][C][=C][C][=C][Branch2][Ring2][=C][C][N][N][=N][C][Branch2][Ring2][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C],COc1ccc(Cn2nnc(-c3cccc(C(=O)NCc4ccc(C(=O)[O-])cc4)c3)n2)cc1,7.24,VUTBCSIBPMXNCZ-UHFFFAOYSA-M,,,,COc1ccc(Cn2nnc(-c3cccc(C(=O)NCc4ccc(C(=O)[O-])cc4)c3)n2)cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],O=C([O-])c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(C(=O)[O-])CC3)c2c1,7.24,AVHJWNFYNLONQR-UHFFFAOYSA-L,,,,O=C([O-])c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(C(=O)[O-])CC3)c2c1,
+[C][NH1+1][C][C][NH1+1][Branch2][Ring2][Ring1][C][C][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][N],C[NH+]1CC[NH+](CCCOc2ccc(-c3cccc(C#N)n3)cc2C(F)(F)F)CC1,7.24,CWICZCHZPOSFKO-UHFFFAOYSA-P,,,,C[NH+]1CC[NH+](CCCOc2ccc(-c3cccc(C#N)n3)cc2C(F)(F)F)CC1,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=N][N][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C([O-])c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1,7.24,KCTGBSZXRNRGOD-UHFFFAOYSA-M,,,,O=C([O-])c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1,
+[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N+1][Branch2][Ring2][=Branch2][C][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][=C][C][N][=C][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][N][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][S],O=c1[nH]c2ccccc2n1C1CC[N+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,7.24,LOKAHHGIOXSQLD-UHFFFAOYSA-N,,,,O=c1[nH]c2ccccc2n1C1CC[N+](Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1,
+[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],Cc1n[nH]c(C)c1CCCOc1ccccc1F,7.24,SIXWAFDHGGAHMK-UHFFFAOYSA-N,,,CHEMBL3695460,,500947.0
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH2+1][C][Ring1][#Branch2][N][=Ring2][Ring1][=C],CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)CC(C(=O)[O-])[NH2+]C3)n1,7.24,CMUVVEBHULJOFP-UHFFFAOYSA-N,11856582.0,"cid is 11856582,compound_name is 6-[3-Tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid,cid_paras is 11856582,Molecular_Weight is 502.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 501.1334451,Monoisotopic_Mass is 501.1334451,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 751,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)CC(C(=O)[O-])[NH2+]C3)n1,
+[C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1],COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,7.24,BYPTUSJUZLWKPS-UHFFFAOYSA-N,,,,COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,
+[C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][C][Ring1][#Branch2][N][Ring1][P][C][=Branch1][C][=O][C][S][C][=N+1][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch2],CCC1CCC(C(=O)N2CCN(C(C)=O)C(C)C2)N1C(=O)c1sc2[n+](c1C(C)C)C(c1ccc(Cl)cc1)C(C)(c1ccc(Cl)cc1)N2,7.24,NYMONQQQYOURJF-UHFFFAOYSA-O,,,,CCC1CCC(C(=O)N2CCN(C(C)=O)C(C)C2)N1C(=O)c1sc2[n+](c1C(C)C)C(c1ccc(Cl)cc1)C(C)(c1ccc(Cl)cc1)N2,
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,7.24,PBLNJFVQMUMOJY-UHFFFAOYSA-N,,,,CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][N][O],CC(C)Oc1cc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O,7.24,UICGCQDWRACUBV-UHFFFAOYSA-O,,,,CC(C)Oc1cc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][C][C][Ring2][Ring1][Branch1][=O],CN1C(=[NH2+])NC(C)(c2cc(-c3cccc(C#N)c3)cs2)CC1=O,7.24,MLNWGLXMDFUREO-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(C)(c2cc(-c3cccc(C#N)c3)cs2)CC1=O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C[NH3+])C(C)C)C(C)C)C(C)CC)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-])C(C)CC,7.24,LGEPFXJXJQGRAZ-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C[NH3+])C(C)C)C(C)C)C(C)CC)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-])C(C)CC,
+[Cl][C][=C][C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1,7.24,JKTMEYXRCJFWAI-UHFFFAOYSA-N,,,CHEMBL2322677,,376334.0
+[O][=C][Branch2][Ring1][Branch1][N][C][C][C][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccccc1,7.24,FFIHIYODYIKHMJ-UHFFFAOYSA-O,,,,O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccccc1,
+[O][=C][Branch2][Ring2][Ring1][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P][C][C][=C][C][=C][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2],O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2cccn2c1,7.24,HRYUEDONVSHEJS-UHFFFAOYSA-N,,,,O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2cccn2c1,
+[C][O][C][=C][C][=C][Branch2][Ring2][=C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][O][C],COc1ccc(CNC(=O)C(Cc2ccccc2)NC(=[NH2+])NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC,7.24,IZIUZEPBXLRZLW-UHFFFAOYSA-O,,,,COc1ccc(CNC(=O)C(Cc2ccccc2)NC(=[NH2+])NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC,
+[C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][O][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring2][Ring1],CC(C)(C)CN1C(=O)C(CC(=O)NC(CC(=O)[O-])C(=O)[O-])OC(c2cccc3ccccc23)c2cc(Cl)ccc21,7.25,GXDQAFKUUPODFF-UHFFFAOYSA-L,,,,CC(C)(C)CN1C(=O)C(CC(=O)NC(CC(=O)[O-])C(=O)[O-])OC(c2cccc3ccccc23)c2cc(Cl)ccc21,
+[C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],7.25,WSXTWLJHTLRFLW-UHFFFAOYSA-P,,,,CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)Cc1ccc(O)cc1,7.25,QKYVRZFMQOTQAJ-UHFFFAOYSA-N,,,,CC(C)CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)Cc1ccc(O)cc1,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,7.25,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=N][C],CCOC(=O)c1c(C)nn(-c2ccccc2Cl)c1C,7.25,XQCKNCFQOJFQFK-UHFFFAOYSA-N,,,CHEMBL519827,,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nccn21,7.25,RZRDQZQPTISYKY-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nccn21,
+[C][C][#C][C][C][C][C][Branch1][Ring1][C][=N][N][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][C][Ring1][Branch1],CC#CC1CCC(C=N)N1C(=O)C([NH3+])C1CCCC1,7.25,RQLMHWQJWPJQJB-UHFFFAOYSA-O,,,,CC#CC1CCC(C=N)N1C(=O)C([NH3+])C1CCCC1,
+[NH3+1][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],[NH3+]C(CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F,7.25,XXRHRPGYYNOBHO-UHFFFAOYSA-O,,,,[NH3+]C(CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F,
+[C][C][Branch1][C][C][C][Branch2][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C1CCCN1C(=O)C(C=CC(N)=O)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)[O-],7.25,FBUHDDHYQVGITD-UHFFFAOYSA-M,,,,CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C1CCCN1C(=O)C(C=CC(N)=O)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)[O-],
+[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][=C][C][=N][Ring2][Ring1][N],CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,7.25,MLDQJTXFUGDVEO-UHFFFAOYSA-N,216239.0,"This molecule is an oral multi-kinase inhibitor that is used in the therapy of advanced renal cell, liver and thyroid cancer. This molecule has been associated with a low rate of transient elevations in serum aminotransferase levels during therapy that are generally mild and asymptomatic. This molecule has also been linked to rare instances of clinically apparent liver injury which can be severe and even fatal.",CHEMBL1336,,
+[C][O][C][=N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],COc1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-],7.25,OZWJHSDFZMDTAH-UHFFFAOYSA-N,,,CHEMBL1233725,,228908.0
+[O][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F,7.25,RQPAUNZYTYHKHA-UHFFFAOYSA-N,3495594.0,"cid is 3495594,compound_name is (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone,cid_paras is 3495594,Molecular_Weight is 277.20,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 277.03865052,Monoisotopic_Mass is 277.03865052,Topological_Polar_Surface_Area is 103,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 385,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Solubility is >41.6[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL1256291,,230490.0
+[O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C],O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1,7.25,LFGACFGWTJMDPZ-UHFFFAOYSA-N,,,,O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1,
+[C][C][C][C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N+1][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=Branch2][NH1][C][Ring2][Ring1][=Branch1][=Ring1][N],CCCCn1c(-c2ccccc2C)c[n+]2c3c(=O)[nH]c(=O)n(C)c3[nH]c12,7.25,KCEWOOVCWCPFCY-UHFFFAOYSA-O,,,,CCCCn1c(-c2ccccc2C)c[n+]2c3c(=O)[nH]c(=O)n(C)c3[nH]c12,
+[N][#C][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][C][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][NH3+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N],N#Cc1ccc(OCCC[NH+]2CCC(C([NH3+])(c3ccccc3)C3CCCC3)CC2)cc1,7.25,AUWUGRCKTQSGJY-UHFFFAOYSA-P,,,,N#Cc1ccc(OCCC[NH+]2CCC(C([NH3+])(c3ccccc3)C3CCCC3)CC2)cc1,
+[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,7.26,FBOZXECLQNJBKD-UHFFFAOYSA-L,24906324.0,This molecule is a dicarboxylic acid dianion. It is a conjugate base of a methotrexate(1-).,,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][NH1+1][Branch1][Branch1][C][C][O][NH3+1][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[NH+](CCO[NH3+])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,7.26,YFQLYDCIKVFYGW-UHFFFAOYSA-O,,,,C[NH+](CCO[NH3+])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C,7.26,CGFVYUGIPISJQG-UHFFFAOYSA-N,,,CHEMBL184415,,
+[C][C][C][O][C][=C][C][=C][NH1][C][=C][Branch2][Branch1][Ring1][C][C][Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1],CCCOc1ccc2[nH]cc(CC(NS(=O)(=O)CC)C(=O)NC(CCC(N)=O)C(=O)NCc3ccc(C(N)=[NH2+])cc3)c2c1,7.26,UHMORXPPNXDKHY-UHFFFAOYSA-O,,,,CCCOc1ccc2[nH]cc(CC(NS(=O)(=O)CC)C(=O)NC(CCC(N)=O)C(=O)NCc3ccc(C(N)=[NH2+])cc3)c2c1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][O][C][Ring1][=N][=C][Ring1][P],O=C([O-])c1ccc2nc(-c3c(Cl)cccc3Cl)oc2c1,7.26,XVNRKPCHMYOPPL-UHFFFAOYSA-M,,,,O=C([O-])c1ccc2nc(-c3c(Cl)cccc3Cl)oc2c1,
+[N][C][=N][C][=C][C][N][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch2],Nc1nc2cc3nc(NCc4cccc5ccccc45)[nH]c3cc2c(=O)[nH]1,7.26,MCEZMMDIEXECTI-UHFFFAOYSA-N,,,,Nc1nc2cc3nc(NCc4cccc5ccccc45)[nH]c3cc2c(=O)[nH]1,
+[C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],CC1[NH2+]CC(O)C(O)C1O,7.26,VYOCYWDJTQRZLC-UHFFFAOYSA-O,21726927.0,"cid is 21726927,compound_name is (2R,3R,4R,5R)-2-methylpiperidin-1-ium-3,4,5-triol,cid_paras is 21726927,Molecular_Weight is 148.18,XLogP3 is -1.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 148.09736831,Monoisotopic_Mass is 148.09736831,Topological_Polar_Surface_Area is 77.3,""Unit"":""Ų"",Heavy_Atom_Count is 10,Formal_Charge is 1,Complexity is 120.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1[NH2+]CC(O)C(O)C1O,
+[C][C][C][C][C][C][=C][C][C][=C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,7.26,WSXMIFGRYXQZQZ-UHFFFAOYSA-N,11707590.0,"This molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It has a role as an antigen. It is functionally related to an alpha-D-galactose.",,CCCCCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,
+[C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCNS(=O)(=O)c1ccccc1,7.26,IPRJXAGUEGOFGG-UHFFFAOYSA-N,19241.0,This molecule is a sulfonamide that is benzenesulfonamide substituted by a butyl group at the nitrogen atom. It has been isolated from the plant Prunus africana and has been shown to exhibit antiandrogenic activity. It has a role as a neurotoxin and a plant metabolite.,CHEMBL479880,,
+[C][N][C][=N][C][=C][Branch1][Ring2][C][C][NH3+1][C][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][Ring1][#C][NH1][Ring2][Ring1][C],CNc1nc2c(CC[NH3+])c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1,7.26,GERXMHCMTFTAGY-UHFFFAOYSA-P,,,,CNc1nc2c(CC[NH3+])c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-],7.26,BQVDCZQTFQFZJW-UHFFFAOYSA-M,,,,CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1],CC(=O)NC(CCC(N)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)[O-],7.26,YLRVTSLLDHNFFK-UHFFFAOYSA-L,,,,CC(=O)NC(CCC(N)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)[O-],
+[C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][=N][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][Branch1][C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][Ring2][#Branch1][=C][=O][C][Branch1][C][C][O],CCC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCCCC=CCCCCC(C)(C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC1=O)C(C)O,7.26,BMHCRSNEMOMSFM-UHFFFAOYSA-O,,,,CCC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCCCC=CCCCCC(C)(C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC1=O)C(C)O,
+[C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][N][Branch2][Ring2][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][S][=O],CCC[NH+]1CCCC12CCN(C(C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(C)C)c1)C2=O,7.26,MOXAMLWWFJKUEH-UHFFFAOYSA-P,,,,CCC[NH+]1CCCC12CCN(C(C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(C)C)c1)C2=O,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Ring1][=Branch2][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]cc(CC(F)F)c4c3)C2O)c1,7.26,OOZZVYSXZBAROL-UHFFFAOYSA-O,,,,CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]cc(CC(F)F)c4c3)C2O)c1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Ring1][=Branch2][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C],CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]cc(CC(F)F)c4c3)C2O)c1,7.26,OOZZVYSXZBAROL-UHFFFAOYSA-O,,,,CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]cc(CC(F)F)c4c3)C2O)c1,
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch2][Ring1][C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C],Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)[O-])c(C)nc3ccccc23)cc1C,7.26,HGSMBBVZYWHGQB-UHFFFAOYSA-M,,,,Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)[O-])c(C)nc3ccccc23)cc1C,
+[C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,7.26,IDMGVRDNZFQORW-UHFFFAOYSA-N,,,,CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,
+[C][C][=C][C][Branch2][Ring1][N][O][C][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][=N][Ring1][#Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][Cl],Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl,7.26,MCMWRWKXPXXZAS-UHFFFAOYSA-M,,,,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl,
+[O][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][=Branch1],OC1CCC(Nc2nccc(-n3ncc4ccccc43)n2)CC1,7.26,DPTBYUQHDCZBPL-UHFFFAOYSA-N,,,,OC1CCC(Nc2nccc(-n3ncc4ccccc43)n2)CC1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(C)C)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],7.26,HFXSDDGOIGDYHX-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(C)C)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[O][=C][C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][=C][C][=C][Ring2][Ring1][Ring2][O],O=C1CC(c2oc3cc(O)cc(O)c3c(=O)c2O)=CC=C1O,7.26,BCOOPHJRSNVXRB-UHFFFAOYSA-N,,,,O=C1CC(c2oc3cc(O)cc(O)c3c(=O)c2O)=CC=C1O,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][O][N][C][=C][Ring2][Ring1][Branch1],CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,7.26,ABZSPJVXTTUFAA-UHFFFAOYSA-N,6918878.0,This molecule is a member of benzamides.,CHEMBL235842,,148979.0
+[C][C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][C][O][C][Branch1][C][O][Branch1][O][C][Branch1][C][C][C][C][Ring1][Branch2][O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Branch1][C][Branch1][C][C][=C][C][C][C][C][Branch1][C][O][C][Branch1][Ring1][O][C][C][Ring1][=Branch2][C][Branch1][C][C][C][Branch1][C][O][C][C][Ring2][Branch1][Branch1][O],CCCC1CC(C)CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(O)C(=O)N2CCCCC2C(=O)OC(C(C)=CC2CCC(O)C(OC)C2)C(C)C(O)CC1O,7.26,DIXAEVIPPYRZLS-UHFFFAOYSA-N,,,,CCCC1CC(C)CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(O)C(=O)N2CCCCC2C(=O)OC(C(C)=CC2CCC(O)C(OC)C2)C(C)C(O)CC1O,
+[C][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][Ring1][Ring2][N][C][=Branch1][O][=N][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring1],Cc1cc2c(cc1NC1C[NH2+]C1)N1C(=NNC(=O)C1C)CO2,7.26,YWULJUISHNTGOC-UHFFFAOYSA-O,,,,Cc1cc2c(cc1NC1C[NH2+]C1)N1C(=NNC(=O)C1C)CO2,
+[C][C][C][=C][C][C][=C][C][C][=C][C][C][=C][C][C][=C][C][C][=C][C][C][C][=Branch1][C][=O][O-1],CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)[O-],7.269999999999999,MBMBGCFOFBJSGT-UHFFFAOYSA-M,40486925.0,"This molecule is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosahexaenoate and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.",,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)[O-],
+[C][C][C][C][C][C][=C][C][=C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring2][O],CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CC[NH+](Cc3ccccn3)CC2)nc1,7.269999999999999,RBZSSVVTHOATHE-UHFFFAOYSA-O,,,,CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CC[NH+](Cc3ccccn3)CC2)nc1,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,7.269999999999999,XGALLCVXEZPNRQ-UHFFFAOYSA-O,,,,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,
+[C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][C][Branch1][Ring1][O][C][C][Ring1][P][O][C],CCCC1c2ccccc2C[NH2+]N1C(=O)C=CC1CC(Cc2cnc(N)nc2N)CC(OC)C1OC,7.269999999999999,POQWHQVMQLRQHN-UHFFFAOYSA-O,,,,CCCC1c2ccccc2C[NH2+]N1C(=O)C=CC1CC(Cc2cnc(N)nc2N)CC(OC)C1OC,
+[C][C][Branch2][=Branch2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C1CCC[NH2+]1)C(=O)[O-],7.269999999999999,XFCWSFHXAGFLMS-UHFFFAOYSA-R,,,,CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C1CCC[NH2+]1)C(=O)[O-],
+[C][C][C][N][C][Branch2][Ring1][P][C][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][=N][N][=C][Ring2][Ring1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1],CCCn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccncn1,7.269999999999999,VWBSMGFTNCQOMB-UHFFFAOYSA-N,,,CHEMBL1738878,,322911.0
+[C][S][C][C][C][Branch2][#Branch2][P][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CS)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)C)C(C)O)C(=O)NC(CO)C(=O)[O-],7.269999999999999,PMPHDOBATJJCCR-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CS)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)C)C(C)O)C(=O)NC(CO)C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P],NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1,7.269999999999999,FTDLZZRRCJRQAA-UHFFFAOYSA-N,,,CHEMBL574783,,200500.0
+[N][#C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][O][C][=Branch1][C][=NH2+1][N][Ring1][#Branch2][=C][Ring1][P][N][=C][Ring2][Ring1][#Branch2],N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(C(F)F)CCOC(=[NH2+])N3)c2)nc1,7.269999999999999,ZQBDXEARYNLKKR-UHFFFAOYSA-O,,,,N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(C(F)F)CCOC(=[NH2+])N3)c2)nc1,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][C][Branch2][Ring2][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][=C][NH1][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C],[NH2+]=c1[nH]c(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1,7.269999999999999,WBXPDJSOTKVWSJ-UHFFFAOYSA-M,,,,[NH2+]=c1[nH]c(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1,
+[C][C][Branch1][C][C][Branch2][Branch1][#C][O][N][=C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][N][Ring1][Branch2][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)(ON=C(C(=O)NC(C=O)C(CNC(=O)NCc1cc(=O)c(O)cn1O)NS(=O)(=O)[O-])c1csc(N)n1)C(=O)[O-],7.269999999999999,DRGQACYRFXBYPT-UHFFFAOYSA-L,,,,CC(C)(ON=C(C(=O)NC(C=O)C(CNC(=O)NCc1cc(=O)c(O)cn1O)NS(=O)(=O)[O-])c1csc(N)n1)C(=O)[O-],
+[O][=C][Branch2][Ring1][N][N][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][N][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cnc2[nH]ncc2c1,7.269999999999999,GSOKXULJBKNHLF-UHFFFAOYSA-N,,,CHEMBL3260347,,418349.0
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-],7.28,AZOFEHCPMBRNFD-UHFFFAOYSA-P,9209270.0,"cid is 9209270,compound_name is (2S)-6-azaniumyl-2-[[(2S)-2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoate,cid_paras is 9209270,Molecular_Weight is 423.5,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 14,Exact_Mass is 423.28455468,Monoisotopic_Mass is 423.28455468,Topological_Polar_Surface_Area is 181,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 2,Complexity is 520,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]CCCCC([NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C[NH+](CC1CCCCC1)NC(=O)C(NC(C)=O)C(C)C)C(C)C,7.28,JNBVLGDICHLLTN-UHFFFAOYSA-O,,,,CC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C[NH+](CC1CCCCC1)NC(=O)C(NC(C)=O)C(C)C)C(C)C,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nccn21,7.28,RZRDQZQPTISYKY-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nccn21,
+[N][#C][C][=C][C][=C][Branch2][Ring1][P][N][C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=NH1+1][C][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][O],N#Cc1ccc(NC(NC(c2ccccc2)c2ccccc2)=[NH+]CC(=O)[O-])cc1,7.28,KGHMYJFHUHFOGL-UHFFFAOYSA-N,4447.0,"This molecule is a trisubstituted guanidine, carrying 4-cyanophenyl, diphenylmethyl and carboxymethyl substituents, which is known to act as a highly potent sweetening agent. It has a role as an epitope and a sweetening agent. It is a glycine derivative and a member of guanidines.",CHEMBL170077,,
+[NH3+1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],[NH3+]CCc1c[nH]c2ccccc12,7.28,APJYDQYYACXCRM-UHFFFAOYSA-O,3985862.0,"This molecule is an ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is an ammonium ion derivative and a primary ammonium ion. It is a conjugate acid of a tryptamine.",,[NH3+]CCc1c[nH]c2ccccc12,
+[C][C][=Branch2][Branch1][=Branch2][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Branch1][C][F][Branch1][C][F][F],CC(=CC(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)C(F)(F)F,7.28,ZDEYHQOBNVRHPY-UHFFFAOYSA-N,24768531.0,"cid is 24768531,compound_name is (2e)-N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{(2-Thienylmethyl)[(2,4,5-Trifluorophenyl)sulfonyl]amino}propyl]-4,4,4-Trifluoro-3-Methylbut-2-Enamide,cid_paras is 24768531,Molecular_Weight is 606.6,XLogP3 is 5.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 12,Rotatable_Bond_Count is 11,Exact_Mass is 606.10816857,Monoisotopic_Mass is 606.10816857,Topological_Polar_Surface_Area is 123,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 971.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=CC(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)C(F)(F)F,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],NS(=O)(=O)c1ccc2c(c1)CCC2,7.28,XVQJTFMKKZBBSX-UHFFFAOYSA-N,,,CHEMBL364869,,
+[O][=C][Branch2][Ring1][=Branch1][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1,7.28,FPKSFXFWECAIBR-UHFFFAOYSA-N,,,CHEMBL522891,,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][P][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1,7.28,TUWDLUFFAHHNEF-UHFFFAOYSA-N,,,CHEMBL2153434,,362861.0
+[O][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring1],O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21,7.28,VBHKTXLEJZIDJF-UHFFFAOYSA-N,5004.0,"This molecule is a tetrahydroxyanthraquinone having the four hydroxy groups at the 1-, 2-, 5- and 8-positions. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.",CHEMBL29898,,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],7.28,ZEUMBESJMNEXFU-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O],CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(C)=O,7.28,PEWRQHFGBBTOMS-UHFFFAOYSA-N,,,,CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(C)=O,
+[N][P][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][N][Ring1][Branch2],NP1(=O)C=CNC(=O)N1,7.28,GGLLBAYBJJLFCT-UHFFFAOYSA-N,124364218.0,"cid is 124364218,compound_name is 2-Amino-2-hydroxy-1,5-diaza-2lambda5-phosphacyclohexa-2,4-dien-6-one,cid_paras is 124364218,Molecular_Weight is 147.07,XLogP3 is -2.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 147.01976344,Monoisotopic_Mass is 147.01976344,Topological_Polar_Surface_Area is 87.7,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 221,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NP1(=O)C=CNC(=O)N1,
+[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1],Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1,7.28,HSMLEDGQPDVPFW-UHFFFAOYSA-N,,,CHEMBL2010998,,348135.0
+[N][C][=C][C][Branch2][Ring2][Branch1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][C][C][=C][C][=N][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2][=C][C][=N][Ring2][Ring1][O],Nc1cc(Cn2c(C(=O)[O-])c(C3C=CC=NC3=O)c3cc(Cl)ccc32)ccn1,7.28,JQDHLHUZJPNXRJ-UHFFFAOYSA-M,,,,Nc1cc(Cn2c(C(=O)[O-])c(C3C=CC=NC3=O)c3cc(Cl)ccc32)ccn1,
+[C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][C][C][C][C][C][Ring1][Branch1],CC(C)(C)C(NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC(=O)NO)CC1CCCC1,7.28,AJAVBMXPKQJMJH-UHFFFAOYSA-N,,,,CC(C)(C)C(NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC(=O)NO)CC1CCCC1,
+[C][O][C][C][C][=C][C][C][NH1+1][C][C][C][=C][Branch1][#Branch2][C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][Ring1][=C][Ring1][O][C][Ring2][Ring1][C],COC1CC=C2CC[NH+]3CCC4=C(CC(=O)OC4)C23C1,7.28,ALSKYCOJJPXPFS-UHFFFAOYSA-O,,,,COC1CC=C2CC[NH+]3CCC4=C(CC(=O)OC4)C23C1,
+[C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(NC(=O)C([NH3+])CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)[O-])C(C)O,7.28,MRLHKBCEQLSOHH-UHFFFAOYSA-Q,,,,CC(NC(=O)C([NH3+])CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)[O-])C(C)O,
+[C][C][NH2+1][C][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring1][S],CC[NH2+]C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,7.28,IAVUPMFITXYVAF-UHFFFAOYSA-O,,,,CC[NH2+]C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,
+[C][N][C][=N][C][=C][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Ring1][Branch2][C][=C][Ring1][N][NH1][Ring1][#C],CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1,7.28,MRAWGMPHZYODAJ-UHFFFAOYSA-O,,,,CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C,7.28,VWJWLGDECWLFLJ-UHFFFAOYSA-R,,,,CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C,
+[C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1],c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1,7.29,IBCXZJCWDGCXQT-UHFFFAOYSA-N,447966.0,"This molecule is a member of the class of pyrazoles carrying pyridin-2-yl and quinolin-4-yl substituents at positions 3 and 4 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of pyrazoles, a member of pyridines and a member of quinolines., This molecule is a natural product found in Exserohilum rostratum with data available.",CHEMBL261454,,
+[C][C][Branch1][C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch2][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1],CC(C)c1c(C(=O)NC(CO)c2ccccc2)nc(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-],7.29,YBLASZBVZVCRFU-UHFFFAOYSA-M,,,,CC(C)c1c(C(=O)NC(CO)c2ccccc2)nc(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-],
+[C][C][C][C][N][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N],CCCCN1CC=C(O)c2c1cc(-c1ccccc1)nc2N,7.29,HHEBTONGNOSDAT-UHFFFAOYSA-N,,,,CCCCN1CC=C(O)c2c1cc(-c1ccccc1)nc2N,
+[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][Ring1][S],N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)[O-])cc2)n1,7.29,MEKVNSMGVQRYJI-UHFFFAOYSA-M,,,,N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)[O-])cc2)n1,
+[C][=C][Branch1][C][C][C][=C][C][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],C=C(C)C=CC1C(C)CCCC1(C)C,7.29,ZFSUKAKVTICCOE-UHFFFAOYSA-N,,,,C=C(C)C=CC1C(C)CCCC1(C)C,
+[C][C][=Branch1][C][=O][N][C][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC(=O)NC1C[NH2+]C(CO)C(O)C1O,7.29,GBRAQQUMMCVTAV-UHFFFAOYSA-O,,,,CC(=O)NC1C[NH2+]C(CO)C(O)C1O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=C],NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1,7.29,KROUVPYNINHEBZ-UHFFFAOYSA-N,,,CHEMBL574780,,200494.0
+[C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C][O][C][=Branch1][C][=NH2+1][N][Ring2][Ring1][=Branch2],CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(=[NH2+])N1,7.29,ZTXUJRWOHXVUAT-UHFFFAOYSA-O,,,,CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(=[NH2+])N1,
+[C][C][=N][N][Branch1][O][C][C][Branch1][C][F][Branch1][C][F][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2],Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2,7.29,YPCPZZOTKIPGMW-UHFFFAOYSA-N,,,CHEMBL3337829,,428067.0
+[O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,7.3,XEFQLINVKFYRCS-UHFFFAOYSA-N,5564.0,"This molecule is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has a role as an antibacterial agent, a fungicide, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antimalarial, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a xenobiotic, a persistent organic pollutant and a drug allergen. It is a member of phenols, an aromatic ether, a dichlorobenzene and a member of monochlorobenzenes.",CHEMBL849,,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C2CCC[NH2+]2)C(O)C1O,7.3,LKVJEMXWEODCAY-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C2CCC[NH2+]2)C(O)C1O,
+[C][C][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][C][NH3+1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(NC(=O)C(O)C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(NC(=O)C(NC(=O)CCCCC[NH3+])C(C)(C)C)C(C)(C)C)c1ccccc1,7.3,RICYNZHPHSJRNO-UHFFFAOYSA-O,,,,CCC(NC(=O)C(O)C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(NC(=O)C(NC(=O)CCCCC[NH3+])C(C)(C)C)C(C)(C)C)c1ccccc1,
+[C][C][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][C][NH3+1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(NC(=O)C(O)C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(NC(=O)C(NC(=O)CCCCC[NH3+])C(C)(C)C)C(C)(C)C)c1ccccc1,7.3,RICYNZHPHSJRNO-UHFFFAOYSA-O,,,,CCC(NC(=O)C(O)C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(NC(=O)C(NC(=O)CCCCC[NH3+])C(C)(C)C)C(C)(C)C)c1ccccc1,
+[O][=C][C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],O=CC(CSCc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)N1CCOCC1,7.3,MWTQNXVXPLTHJB-UHFFFAOYSA-N,3505070.0,"cid is 3505070,compound_name is N-[1-[(1-benzylsulfanyl-3-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,cid_paras is 3505070,Molecular_Weight is 455.6,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 10,Exact_Mass is 455.18787759,Monoisotopic_Mass is 455.18787759,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 588,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=CC(CSCc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)N1CCOCC1,
+[C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][Ring2][Ring1][Ring2],Cc1cc(Br)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1,7.3,BVTBOJXEAPSOEB-UHFFFAOYSA-O,,,,Cc1cc(Br)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1,
+[C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][Ring2][Ring1][Ring2],Cc1cc(Br)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1,7.3,BVTBOJXEAPSOEB-UHFFFAOYSA-O,,,,Cc1cc(Br)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Branch2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C1CCC[NH2+]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)[O-],7.3,HHJMYBKDDCJFOM-UHFFFAOYSA-S,,,,NC(=[NH2+])NCCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C1CCC[NH2+]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],7.3,FFFZMDKREFXWML-UHFFFAOYSA-R,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[O][C][C][S][S][C][C][Ring1][=Branch1][O],OC1CSSCC1O,7.3,YPGMOWHXEQDBBV-UHFFFAOYSA-N,,,,OC1CSSCC1O,
+[C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],C[N+]1(C)CCCC1C(=O)[O-],7.3,CMUNUTVVOOHQPW-UHFFFAOYSA-N,554.0,This molecule is a proline derivative.,CHEMBL1986864,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring2][NH2+1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],7.3,PAPCSVADGJFRFM-UHFFFAOYSA-M,,,,CC(C)CC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][C][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][N][Branch1][P][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1][C][Ring2][Ring1][#C][Ring2][Ring2][Ring2],CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)C21,7.3,XGCZRGJUCNQVCO-UHFFFAOYSA-N,23525513.0,"cid is 23525513,compound_name is [8-[2-[3-[(4-Hydroxy-3-methoxyphenyl)methyl]-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate,cid_paras is 23525513,Molecular_Weight is 596.8,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 12,Exact_Mass is 596.34615187,Monoisotopic_Mass is 596.34615187,Topological_Polar_Surface_Area is 114,""Unit"":""Ų"",Heavy_Atom_Count is 43,Formal_Charge is 0,Complexity is 1040.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 8,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)C21,
+[C][O][C][=C][C][=C][Branch1][O][C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][C][C][C][C][Ring1][Branch1],COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,7.3,HJORMJIFDVBMOB-UHFFFAOYSA-N,5092.0,This molecule is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.,CHEMBL63,,
+[N][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][Cl],Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl,7.3,DVZMRTJKNJKEGV-UHFFFAOYSA-N,,,CHEMBL70020,,37884.0
+[C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Branch1],CCC(CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1,7.3,NDUVSANREQEDRE-UHFFFAOYSA-N,10067756.0,This molecule is a thiopurine.,,CCC(CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],7.3,MCFRNMOUTWCLED-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][S][C][C][C][Branch2][#Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch2][=Branch1][O][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(C)NC(C)=O)C(C)C)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)[O-],7.3,YHSIIJGICPFVIC-UHFFFAOYSA-M,,,,CSCCC(NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(C)NC(C)=O)C(C)C)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)[O-],
+[C][C][C][C][=C][Branch2][Ring1][O][O][C][C][C][O][C][=C][C][=C][C][Branch1][N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring1][=N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring2][Ring2][Ring1][=C],CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)[O-])c2)ccc2cc(C(=O)c3ccccc3)ccc12,7.3,ZXWVCCFKIRBLDP-UHFFFAOYSA-M,,,,CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)[O-])c2)ccc2cc(C(=O)c3ccccc3)ccc12,
+[C][C][Branch1][C][C][NH2+1][C][C][C][N][C][Branch2][Ring1][C][S][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][I][O][C][O][Ring1][Branch2][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch1],CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21,7.3,SUPVGFZUWFMATN-UHFFFAOYSA-O,,,,CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O][=O],C[NH2+]C(C)C(=O)NC1CCCC2SC(C)(C)C(C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O,7.3,RBLGKKZTMVKMNE-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC1CCCC2SC(C)(C)C(C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O,
+[N][#C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][N][=C][Ring2][Ring1][Ring2][O],N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)nc1O,7.3,SVSYJTYGPLVUOZ-UHFFFAOYSA-N,1235170.0,"This molecule is a member of the class of pyridones that is 2-pyridone carrying cyano, phenyl and 3-bromo-6-hydroxyphenyl substituents at positions 3, 4 and 6 respectively It is a pyridone, a bromophenol and a nitrile.",CHEMBL391586,,
+[C][C][C][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][NH1][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=C][Ring1][Ring1],CCCC(NC(=O)C1CC2CCCCC2N1C(=O)C(NC(=O)C(NC(=O)c1cc([N+](=O)[O-])c[nH]1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1C=C1,7.3,MYUVPYOLODJOKH-UHFFFAOYSA-N,,,,CCCC(NC(=O)C1CC2CCCCC2N1C(=O)C(NC(=O)C(NC(=O)c1cc([N+](=O)[O-])c[nH]1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1C=C1,
+[C][O][C][=C][C][=C][C][Branch2][Branch1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring2][=Branch1],COc1cccc(S(=O)(=O)N(Cc2cccs2)CC(O)C(Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1,7.3,VEWOLYUNGFMYJI-UHFFFAOYSA-N,15947392.0,"cid is 15947392,compound_name is N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[(3-Methoxyphenyl)sulfonyl](2-Thienylmethyl)amino}propyl]-3,4-Dihydroxybenzamide,cid_paras is 15947392,Molecular_Weight is 582.7,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 582.14944365,Monoisotopic_Mass is 582.14944365,Topological_Polar_Surface_Area is 173,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 895,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cccc(S(=O)(=O)N(Cc2cccs2)CC(O)C(Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1,
+[O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O],O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,7.3,VGEREEWJJVICBM-UHFFFAOYSA-N,4788.0,"This molecule is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'. It has a role as a plant metabolite and an antineoplastic agent. It is functionally related to a dihydrochalcone., This molecule is a natural dihydrochalcone found in apples and many other fruits., This molecule is a natural product found in Malus doumeri, Populus candicans, and other organisms with data available.",CHEMBL45068,,
+[C][C][N][C][=N][C][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O][S][Ring1][=N],CCNC1=NC2C(OC(CO)C(O)C2O)S1,7.3,PPAIMZHKIXDJRN-UHFFFAOYSA-N,24808478.0,"cid is 24808478,compound_name is (3aR,5R,6S,7R,7aR)-2-(Ethylamino)-3a,6,7,7a-tetrahydro-5-(hydroxymethyl)-5H-pyrano[3,2-d]thiazole-6,7-diol,cid_paras is 24808478,Molecular_Weight is 248.3,XLogP3 is -0.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 248.08307817,Monoisotopic_Mass is 248.08307817,Topological_Polar_Surface_Area is 120,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 289.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCNC1=NC2C(OC(CO)C(O)C2O)S1,
+[NH3+1][C][Branch2][Ring2][Ring1][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)[O-],7.3,BSTXYLCINUXYQF-UHFFFAOYSA-N,,,,[NH3+]C(CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)[O-],
+[O][=C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1],O=C1CCCCCCCCNC(=O)c2c(O)cc(O)c(Cl)c2C1,7.3,YKUDRHRHRYBLFI-UHFFFAOYSA-N,,,,O=C1CCCCCCCCNC(=O)c2c(O)cc(O)c(Cl)c2C1,
+[C][C][C][C][C][=C][Branch2][Ring1][S][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C][Branch1][C][N][=O][C][Ring2][Ring1][Branch2],CC1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1,7.3,OBHKTNMETRQPKN-UHFFFAOYSA-N,,,CHEMBL568465,,202997.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][O][C][=C][C][Ring1][#Branch2][Ring1][#Branch1][C][C][NH1+1][Branch2][Ring1][O][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][Ring2][Ring1][P],COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](CCCCCCN1C(=O)c3ccccc3S1(=O)=O)C2,7.3,VAEMEXGGRSPJEF-UHFFFAOYSA-O,,,,COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](CCCCCCN1C(=O)c3ccccc3S1(=O)=O)C2,
+[C][C][=C][C][=C][Branch2][Ring1][P][C][C][Branch1][C][NH3+1][C][N][C][=N][N][=C][Branch1][P][C][=C][C][=C][NH1][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring1][#C][C][=C][Ring2][Ring1][#Branch2],Cc1ccc(CC([NH3+])CNc2nnc(-c3ccc4[nH]nc(C)c4c3)s2)cc1,7.3,RJESZRNJZYVXEA-UHFFFAOYSA-O,,,,Cc1ccc(CC([NH3+])CNc2nnc(-c3ccc4[nH]nc(C)c4c3)s2)cc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][Branch1],NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1,7.3,IOSBUNBTXXXMFG-UHFFFAOYSA-N,,,CHEMBL316779,,55038.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring2][Ring1][C][C][=C][Ring2][Ring2][C],O=C([O-])c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1,7.3,OZGKPOZAIWDSQB-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1,
+[C][C][N][C][=Branch1][C][=O][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,7.3,AAAQFGUYHFJNHI-UHFFFAOYSA-N,46943432.0,This molecule is a benzodiazepine.,,CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][C][=Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccc(F)c1,7.3,CJQHODVHGDYGJK-UHFFFAOYSA-N,,,CHEMBL2377823,,384706.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C],NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,7.3,ZQWXOBLMDBJRLY-UHFFFAOYSA-N,670143.0,"CID is 670143,compound_name is N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide,cid_paras is 670143,Molecular_Weight is 296.4,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 296.0289346,Monoisotopic_Mass is 296.0289346,Topological_Polar_Surface_Area is 126,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 411.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Solubility is >44.5[ug/mL](ThemeanoftheresultsatpH7.4)",CHEMBL573127,,200478.0
+[C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1],Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1,7.3,UZGWPPSMIYIVBV-UHFFFAOYSA-N,,,CHEMBL2010988,,348125.0
+[C][N+1][=C][Branch2][Ring1][#C][C][C][=C][C][=C][C][=N+1][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C],C[N+]1=C(CC=Cc2cc[n+](CCCS(=O)(=O)[O-])c3ccccc23)C(C)(C)c2ccccc21,7.3,WYQOZCGRRYGDJY-UHFFFAOYSA-N,,,,C[N+]1=C(CC=Cc2cc[n+](CCCS(=O)(=O)[O-])c3ccccc23)C(C)(C)c2ccccc21,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][=N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C],CCC(C)C(CC(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)Cc1ccc(O)cc1)Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)CC(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)CC(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])C(C)CC)C(C)CC,7.3,KUPWQHORTIEWCK-UHFFFAOYSA-N,,,,CCC(C)C(CC(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)Cc1ccc(O)cc1)Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)CC(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)CC(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])C(C)CC)C(C)CC,
+[NH3+1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][Ring1][=C],[NH3+]CCNS(=O)(=O)c1ccc(-c2c[nH]c3ncccc23)s1,7.3,ODZMLPDPZFTGIU-UHFFFAOYSA-O,,,,[NH3+]CCNS(=O)(=O)c1ccc(-c2c[nH]c3ncccc23)s1,
+[C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Branch1][Cl],COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl,7.3,ZOLFBMDMHYBSQF-UHFFFAOYSA-N,9362340.0,"CID is 9362340,compound_name is N-(4-Chloro-2,5-Dimethoxyphenyl)quinoline-8-Carboxamide,cid_paras is 9362340,Molecular_Weight is 342.8,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 342.07712,Monoisotopic_Mass is 342.07712,Topological_Polar_Surface_Area is 60.4,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 437.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3988922,,
+[C][C][N][C][Branch1][P][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],CCn1c(NC(=O)Nc2ccccc2OC)nc2ccccc21,7.3,WKOVXILFHOSNRH-UHFFFAOYSA-N,,,CHEMBL1413141,,
+[O][=C][Branch1][Ring1][N][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=C][Ring1][=N],O=C(NO)C1C(c2ccccc2)C1c1ccc(-c2ncc(F)cn2)cc1,7.3,QHCRWOYXPXJUJS-UHFFFAOYSA-N,,,,O=C(NO)C1C(c2ccccc2)C1c1ccc(-c2ncc(F)cn2)cc1,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C][Branch1][N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Ring2][Ring2][Ring2][C],CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2C(NC(=O)OC(C)C)CC1C,7.3,JLNZMTDBARFXJN-UHFFFAOYSA-N,,,,CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2C(NC(=O)OC(C)C)CC1C,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)[O-],7.3,KWLQELXSOVEHFI-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)[O-],
+[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1,7.3,QFXQBOSIGGGQEW-UHFFFAOYSA-N,,,CHEMBL3343045,,428950.0
+[C][C][=C][N][C][=Branch1][C][=O][N][C][=N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Ring2][Ring1][C][S][Ring2][Ring1][Branch1],CC=CNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1,7.3,LKRQZRIRMSRXFN-UHFFFAOYSA-N,,,,CC=CNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#C][N][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S][C][C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C],CC(=O)c1ccc(N2CCN(C(=O)C[NH+]3CCC(C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1,7.3,YPNCCYRKEHPJMN-UHFFFAOYSA-O,,,,CC(=O)c1ccc(N2CCN(C(=O)C[NH+]3CCC(C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1,
+[C][N][C][=C][Branch2][Ring2][N][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][C][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][C][Branch1][C][F][=C][Ring1][N][C][Ring1][S][=O][=C][Ring2][Ring1][#Branch1][C][O][C][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=N][Ring1][=N][C][Ring2][Ring2][=N][=O],Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O,7.3,AGMLIXLHTZGRPZ-UHFFFAOYSA-O,,,,Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O,
+[C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-],7.3,QFDNRKUWIUPLQU-UHFFFAOYSA-M,,,,CC(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][B][Branch1][C][O][O],CCCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,7.3,RREHQFUPRPMSQI-UHFFFAOYSA-O,,,,CCCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,
+[C][C][S][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][Ring2][Ring1][N],Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2,7.309999999999999,DNVXATUJJDPFDM-UHFFFAOYSA-N,49871817.0,"This molecule is an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound and a tert-butyl ester.",CHEMBL2132936,,361256.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1,7.309999999999999,QFNWNXOHCUAEBM-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1,
+[C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C],COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C,7.309999999999999,OCAGLXMEXWSQMK-UHFFFAOYSA-N,,,,COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C,
+[C][C][=Branch1][C][=O][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][Branch1][#C][C][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][Ring1][#C],CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,7.309999999999999,LXMSZDCAJNLERA-UHFFFAOYSA-N,5267.0,This molecule is a steroid lactone.,CHEMBL1562223,,302382.0
+[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][=N][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=Ring1][=Branch2][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],COc1ccc2cc(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)c3)ccc2c1,7.309999999999999,KTHRIEHJGYTJED-UHFFFAOYSA-N,,,CHEMBL2030513,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][#C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch1][=C][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C][Ring2][Ring1][Branch2][O][=C][Ring2][Ring1][P],CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(CC(O)C(F)(F)F)c3)C2O)c1,7.309999999999999,GCVKLIOGBJALOK-UHFFFAOYSA-O,,,,CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(CC(O)C(F)(F)F)c3)C2O)c1,
+[N][#C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][C][Branch1][Ring1][C][F][N][C][=Branch1][C][=NH2+1][O][C][C][Ring1][=Branch2][Branch1][C][F][F][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][O],N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(CF)NC(=[NH2+])OCC3(F)F)c2)nc1,7.309999999999999,OIFTUNMTFHXWBX-UHFFFAOYSA-O,,,,N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(CF)NC(=[NH2+])OCC3(F)F)c2)nc1,
+[N][#C][C][=C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][C][=C][C][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][C][Ring2][Ring2][Branch1][=Ring1][O],N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12,7.309999999999999,IIKOGUBERFKZGT-UHFFFAOYSA-N,,,CHEMBL3125885,,403514.0
+[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][C][N],CC(C)(C)n1nc(-c2ccc3ccccc3n2)c(C(N)=O)c1N,7.309999999999999,YKVANMRHVMVLJX-UHFFFAOYSA-N,,,CHEMBL3109007,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)C1c1ccccc1,7.309999999999999,BGDLETKJFQIBLX-UHFFFAOYSA-N,,,,CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)C1c1ccccc1,
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][P][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-],7.309999999999999,BCLKGXWEVQRUHG-UHFFFAOYSA-M,,,,Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-],
+[C][S][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,7.32,CDMGBJANTYXAIV-UHFFFAOYSA-N,176155.0,"This molecule is a member of the class of imidazoles carrying 4-methylsulfinylphenyl, 4-pyridyl and 4-fluorophenyl substituents at positions 2, 4 and 5 respectively. An inhibitor of mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a Hsp90 inhibitor, a neuroprotective agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and a geroprotector. It is a member of imidazoles, a member of monofluorobenzenes, a member of pyridines and a sulfoxide.",CHEMBL10,,86.0
+[NH3+1][C][C][C][C][Branch2][Ring2][Branch1][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][=N],[NH3+]C1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1,7.32,JTVILUUAQWQWBK-UHFFFAOYSA-O,,,,[NH3+]C1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1,
+[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][=C][NH1][C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][O][=Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)[O-],7.32,MYENGRJSPURSQB-UHFFFAOYSA-M,,,,CC(C)C(NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)[O-],
+[C][C][Branch1][C][C][C][=N][C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2],CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,7.32,XRHANBWAKSYPEN-UHFFFAOYSA-O,,,,CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,
+[C][C][C][C][C][C][Branch1][C][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCCCCC(S)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)[O-],7.32,GOIYKVXXGCPHQU-UHFFFAOYSA-M,,,,CCCCCC(S)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)[O-],
+[O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][NH2+1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][C][=C][Ring2][Ring1][Branch1],O=C(NC1CCC[NH2+]CC1NC(=O)c1ccncc1)c1ccc(C(=O)c2cc(N3CCCCC3)ccc2O)cc1,7.32,VXVVBHZWCMDJPJ-UHFFFAOYSA-O,,,,O=C(NC1CCC[NH2+]CC1NC(=O)c1ccncc1)c1ccc(C(=O)c2cc(N3CCCCC3)ccc2O)cc1,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][NH2+1][C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],O=S(=O)(NCC[NH2+]CC=Cc1ccc(Br)cc1)c1cccc2cnccc12,7.32,ZKZXNDJNWUTGDK-UHFFFAOYSA-O,,,,O=S(=O)(NCC[NH2+]CC=Cc1ccc(Br)cc1)c1cccc2cnccc12,
+[C][O][C][=Branch1][C][=O][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][C][O],COC(=O)Cc1cn2c(n1)C(O)C(O)C(O)C2CO,7.32,YBOGGQIIIVIQDH-UHFFFAOYSA-N,,,,COC(=O)Cc1cn2c(n1)C(O)C(O)C(O)C2CO,
+[C][C][C][=C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][C][Ring1][#Branch1][=C][Ring1][O],Cc1ccn(-c2ccc3c(c2)NCC3(C)C)c(=O)c1-c1ccc2nc(N)ncc2c1,7.32,LHLGUOHREUTYTO-UHFFFAOYSA-N,24812717.0,"cid is 24812717,compound_name is 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one,cid_paras is 24812717,Molecular_Weight is 397.5,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 397.19026037,Monoisotopic_Mass is 397.19026037,Topological_Polar_Surface_Area is 84.1,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 759.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL493986,,
+[C][C][C][C][=C][Branch2][Ring1][=N][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][O][C][Ring2][Ring1][#C][=Ring1][=Branch2],CCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)[O-])cc2)ccc2c(C(F)(F)F)noc12,7.32,JBWDFALEPSJCLA-UHFFFAOYSA-M,,,,CCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)[O-])cc2)ccc2c(C(F)(F)F)noc12,
+[N][C][=Branch1][Ring1][=N][O][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=NO)NCCC([NH3+])C(=O)[O-],7.32,KOBHCUDVWOTEKO-UHFFFAOYSA-N,,,CHEMBL443279,,
+[C][C][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][Branch1][C][C][C],CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C,7.32,XJLATMLVMSFZBN-UHFFFAOYSA-N,,,CHEMBL67311,,36076.0
+[C][C][Branch1][C][C][O][B][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][O][C][Ring1][P][Branch1][C][C][C],CC1(C)OB(c2ccc(NS(N)(=O)=O)cc2)OC1(C)C,7.32,YQWUJQMJCQBCRA-UHFFFAOYSA-N,,,CHEMBL190447,,115221.0
+[N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][N],NC(=O)Cc1cccc(-n2nc(-c3cccs3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1,7.32,LUZMARQWKNWLOX-UHFFFAOYSA-N,11533187.0,"cid is 11533187,compound_name is 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide,cid_paras is 11533187,Molecular_Weight is 486.4,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 485.0480014,Monoisotopic_Mass is 485.0480014,Topological_Polar_Surface_Area is 130,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 674,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1269839,,232179.0
+[C][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch1],CCC1CC2C(=O)CCC2C(C(=O)NC2(C(=O)[O-])CC2CC)C1,7.32,YYTFHRRGIDEJIS-UHFFFAOYSA-M,,,,CCC1CC2C(=O)CCC2C(C(=O)NC2(C(=O)[O-])CC2CC)C1,
+[C][C][N+1][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][P][C][=C][Ring2][Ring1][O],CC[N+](CC)CCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2c(Cl)cccc2Cl)C3)cc1,7.32,IICBUSLBZIFHBL-UHFFFAOYSA-N,,,,CC[N+](CC)CCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2c(Cl)cccc2Cl)C3)cc1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,7.32,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[C][C][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,7.32,KTEIFNKAUNYNJU-UHFFFAOYSA-O,,,,CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,
+[O][=C][Branch2][Ring2][O][N][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][NH1][N][=Ring1][#Branch2][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(Nc1ccc(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)cc1)Nc1cccc(C(F)(F)F)c1,7.32,GBMIFBVLJSCVJT-UHFFFAOYSA-N,77232197.0,"This molecule is a member of the class of phenylureas that is urea with 4-[[4-[(5-cyclopentylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl and 3-[3-(trifluoromethyl)phenyl substituents at positions N1 and N3. It has a role as an antineoplastic agent. It is an aminopyrimidine, a secondary amino compound, a member of pyrazoles, a member of cyclopentanes and a member of phenylureas.",CHEMBL4756194,,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=O],CN1C(=[NH2+])NC2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)C1=O,7.32,UPOMBIAVTOFWMY-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)C1=O,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][=N][O][C][C][C][C][O][C][Ring1][=Branch1][Ring2][Ring1][#Branch1],CN1C(=[NH2+])NC2(C1=O)c1cc(-c3cccnc3F)ccc1OC1CCCOC12,7.32,GZRDWAATBYKNGI-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC2(C1=O)c1cc(-c3cccnc3F)ccc1OC1CCCOC12,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCCCC(=O)[O-],7.33,QIQXTHQIDYTFRH-UHFFFAOYSA-M,3033836.0,"This molecule is a fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 18:0 and a 2-saturated fatty acid anion. It is a conjugate base of an octadecanoic acid.",,CCCCCCCCCCCCCCCCCC(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][NH2+1][C][C][=Branch1][C][=O][O-1][C][C][C][C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][#C],NC(=[NH2+])c1ccc(CNC(=O)C2(NC(=O)C(CC3CCCCC3)[NH2+]CC(=O)[O-])CCCC2)cn1,7.33,OYDOPLZDDBTLCK-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C2(NC(=O)C(CC3CCCCC3)[NH2+]CC(=O)[O-])CCCC2)cn1,
+[C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=O],CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)C1=O,7.33,BHNMMFGOJRIAEZ-UHFFFAOYSA-N,9549257.0,"cid is 9549257,compound_name is 5-Chloro-N-{(3s)-1-[(1s)-1-Methyl-2-Morpholin-4-Yl-2-5-Chloro-N-{(3s)-1-[(1s)-1-Methyl-2-Morpholin-4-Yl-2-Sulfonamide,cid_paras is 9549257,Molecular_Weight is 454.9,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 454.1077687,Monoisotopic_Mass is 454.1077687,Topological_Polar_Surface_Area is 120,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 769,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)C1=O,
+[N][C][=Branch1][C][=NH2+1][N][O][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring1][C][N][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][F],NC(=[NH2+])NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F,7.33,DZEJHPMTDNDECN-UHFFFAOYSA-O,,,,NC(=[NH2+])NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F,
+[O][=C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][NH1][N][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C(NC1CC[NH2+]CC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl,7.33,OVPNQJVDAFNBDN-UHFFFAOYSA-O,143263793.0,"Complexity is 579.0,Compound_Is_Canonicalized is Yes,Covalently_Bonded_Unit_Count is 1,Defined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Exact_Mass is 382.0837552,Formal_Charge is 1,Heavy_Atom_Count is 25,Hydrogen_Bond_Acceptor_Count is 4,Hydrogen_Bond_Donor_Count is 4,Isotope_Atom_Count is 0,Molecular_Weight is 383.2,Monoisotopic_Mass is 382.0837552,Rotatable_Bond_Count is 4,Topological_Polar_Surface_Area is 99.2,""Unit"":""Ų"",Undefined_Atom_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,XLogP3 is 2.7,cid is 143263793,cid_paras is 143263793,compound_name is 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazol-1-ium-3-carboxamide",,O=C(NC1CC[NH2+]CC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl,
+[NH3+1][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]C(C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1,7.33,LJTKFVOSAVCILF-UHFFFAOYSA-O,,,,[NH3+]C(C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)[O-],7.33,ROHFNLRQFUQHCH-UHFFFAOYSA-N,5255803.0,"This molecule is a natural product found in Populus tremula, Synechocystis, and other organisms with data available.",CHEMBL46575,,
+[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][C][C][Ring1][S],CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1,7.33,RJXIEHBFRZLGTH-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1,
+[O][=C][Branch2][Ring2][N][C][NH1+1][C][C][N][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],O=C(C[NH+]1CCN(c2ccnc(Nc3ncc(-c4cccnc4)s3)c2)CC1)N1CCOCC1,7.33,QCBHCZCWZWNPGE-UHFFFAOYSA-O,,,,O=C(C[NH+]1CCN(c2ccnc(Nc3ncc(-c4cccnc4)s3)c2)CC1)N1CCOCC1,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][Ring1][N],OCC1C(O)C(O)C(O)c2nccn21,7.33,RZRDQZQPTISYKY-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nccn21,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][S],NC(=[NH2+])N1CCCC(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1,7.33,WWJJOLLOSVQTGQ-UHFFFAOYSA-O,,,,NC(=[NH2+])N1CCCC(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1,
+[C][O][C][=C][C][=C][Branch2][Ring2][P][N][C][=N][C][Branch2][Ring1][#C][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][P][=N][C][S][C][=N][C][Ring2][Ring1][#Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][P][O][C],COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)[O-])cc4)C3)nc3scnc23)cc1OC,7.33,GRGCZORIQMQMAN-UHFFFAOYSA-M,,,,COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)[O-])cc4)C3)nc3scnc23)cc1OC,
+[C][C][Branch2][Ring2][#Branch1][O][C][=C][Branch1][C][N][N][=C][C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][=C][O][C][Ring2][Ring1][Branch1][=Ring1][S][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],CC(Oc1c(N)ncc2c(-c3cnn(C4CC[NH2+]CC4)c3)coc12)c1c(Cl)ccc(F)c1Cl,7.33,RFKWZWJQRQCLJF-UHFFFAOYSA-O,,,,CC(Oc1c(N)ncc2c(-c3cnn(C4CC[NH2+]CC4)c3)coc12)c1c(Cl)ccc(F)c1Cl,
+[C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],C[NH+]1CCCC1c1cccnc1,7.34,SNICXCGAKADSCV-UHFFFAOYSA-O,20242060.0,"cid is 20242060,compound_name is Hydron;3-(1-methylpyrrolidin-2-yl)pyridine,cid_paras is 20242060.0,Molecular_Weight is 163.24,Hydrogen_Bond_Donor_Count is 1.0,Hydrogen_Bond_Acceptor_Count is 2.0,Rotatable_Bond_Count is 1.0,Exact_Mass is 163.123523487,Monoisotopic_Mass is 163.123523487,Topological_Polar_Surface_Area is 16.1,""Unit"":""Ų"",Heavy_Atom_Count is 12.0,Formal_Charge is 1.0,Complexity is 147.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 2.0,Compound_Is_Canonicalized is Yes",,C[NH+]1CCCC1c1cccnc1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][#Branch1][P][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C[NH3+])C(C)CC)C(C)O)C(=O)[O-],7.34,XCQDFIMCSWKCQX-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C[NH3+])C(C)CC)C(C)O)C(=O)[O-],
+[C][C][Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][N][Branch1][#Branch1][C][Ring1][O][=C][Ring1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=Branch1][C][=O][O-1],CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)[O-],7.34,LNQWELVSNCYKDU-UHFFFAOYSA-M,,,,CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)[O-],
+[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2][O][C][C][NH3+1],CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1OCC[NH3+],7.34,YLNWNNUWISTBAA-UHFFFAOYSA-N,,,CHEMBL230492,,142632.0
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][C][N][C][=N][C][=C][C][=C][Branch1][P][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][N],CC[NH+](CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1,7.34,DXCUKNQANPLTEJ-UHFFFAOYSA-O,,,,CC[NH+](CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][P],NC(=[NH2+])NCCC1CCN(C(=O)C(Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,7.34,BKOKSJAQZJNVPN-UHFFFAOYSA-P,,,,NC(=[NH2+])NCCC1CCN(C(=O)C(Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=N][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Branch2],CC[NH+](CC)CCNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1,7.34,OAILDJYOGMMAOQ-UHFFFAOYSA-O,,,,CC[NH+](CC)CCNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1,
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,7.34,PBLNJFVQMUMOJY-UHFFFAOYSA-N,,,,CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][P][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1,7.34,TUWDLUFFAHHNEF-UHFFFAOYSA-N,,,CHEMBL2153434,,362861.0
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][Ring2][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C],C[NH2+]C(C)C(=O)NC(C(=O)N1CCC2CCC(NC(=O)c3cccc4ccccc34)C21)C(C)(C)C,7.34,FTXKVJPIFDKIID-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CCC2CCC(NC(=O)c3cccc4ccccc34)C21)C(C)(C)C,
+[C][C][NH2+1][C][C][N][Branch1][=Branch1][C][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring2][Ring1][Ring2],CC[NH2+]C1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,7.34,HCRKCZRJWPKOAR-UHFFFAOYSA-O,,,,CC[NH2+]C1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)[O-],7.34,FFEARJCKVFRZRR-UHFFFAOYSA-N,876.0,"This molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It is functionally related to a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.",CHEMBL274119,,
+[C][S][C][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)[O-])C(C)O)C(C)O,7.34,BFBHKNHELZRRKN-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)[O-])C(C)O)C(C)O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,7.34,SQVRNKJHWKZAKO-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch2][O][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][C][Branch1][C][C][Branch2][=Branch1][=Branch2][C][=Branch1][C][=O][N][C][Branch2][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Ring2][=Branch1][P][=O][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(C)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC1(C)CCCCCCC(C)(C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)CC)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(C)C)NC1=O)C(C)O,7.34,OZZRHPKYCSZIJS-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(C)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC1(C)CCCCCCC(C)(C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)CC)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(C)C)NC1=O)C(C)O,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][Ring2][C][S][C][C][=Branch1][C][=S][N][Ring1][P],COc1ccc2c(c1)N(C(=O)OC(C)C)C(CSC)C(=S)N2,7.349999999999999,GWKIPRVERALPRD-UHFFFAOYSA-N,3373455.0,"cid is 3373455,compound_name is CID 3373455,cid_paras is 3373455,Molecular_Weight is 340.5,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 340.09153485,Monoisotopic_Mass is 340.09153485,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 420,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL132122,,
+[O][=C][Branch2][Ring1][#C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],O=C(NC(Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1,7.349999999999999,RONLONYAIBUEKT-UHFFFAOYSA-M,149432053.0,"cid is 149432053,compound_name is 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate,cid_paras is 149432053,Molecular_Weight is 424.9,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 424.1064088,Monoisotopic_Mass is 424.1064088,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is -1,Complexity is 657.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NC(Cc1ccccc1)C(=O)N1CC(C(=O)[O-])C1)c1cc2cc(Cl)ccc2[nH]1,
+[C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][=C][Ring2][Ring1][=C],Cc1cccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC=N)c1,7.349999999999999,QDMDTGCOFRNKES-UHFFFAOYSA-N,,,,Cc1cccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC=N)c1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][=Branch1][C][=NH2+1][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(NC(=O)C([NH3+])C1CCNC(=[NH2+])N1)C(=O)NC(CO)Cc1ccccc1,7.349999999999999,FTGCEXGWCNSDRW-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C([NH3+])C1CCNC(=[NH2+])N1)C(=O)NC(CO)Cc1ccccc1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],NC(=[NH2+])NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1,7.349999999999999,NUMKOHVVKQPEDY-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1,
+[C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],7.349999999999999,NYTDJEZBAAFLLG-UHFFFAOYSA-P,,,,CC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][N],NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3,7.349999999999999,DSLPMJSGSBLWRE-UHFFFAOYSA-N,5287541.0,"This molecule has been investigated for the treatment of Metastatic Breast Cancer and Locally Advanced Breast Cancer., This molecule is steroid sulfatase inhibitor BN 83495 selectively binds to and inhibits steroid sulfatase (STS), which may inhibit the production of locally active estrogens and so inhibit estrogen-dependent cell growth in tumor cells, such as those of the breast, ovary, and endometrium. STS is a cytoplasmic enzyme responsible for the conversion of circulating inactive estrone sulfate and estradiol sulfate to biologically active unconjugated estrone and estradiol, respectively.",CHEMBL286738,,
+[O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][NH2+1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][NH1][C][=N][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],O=S(=O)(CC[NH2+]CCCO)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,7.349999999999999,AMFGILNPFBVREA-UHFFFAOYSA-O,,,,O=S(=O)(CC[NH2+]CCCO)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCC[NH+]1CCOCC1,7.349999999999999,OGNYUTNQZVRGMN-UHFFFAOYSA-O,,,,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCC[NH+]1CCOCC1,
+[C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][N][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch2],CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc1-2,7.349999999999999,RXZMYLDMFYNEIM-UHFFFAOYSA-O,,,,CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc1-2,
+[C][C][C][Branch1][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][=C][C][C][C][C][Branch1][C][C][Branch2][#Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][Ring2][#Branch1][#Branch2][=O],CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC1(C)CCCC=CCCCC(C)(C(=O)NC(Cc2ccccc2)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C)C(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(C(C)CC)NC1=O,7.349999999999999,UPCCLQKNJPBPKZ-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC1(C)CCCC=CCCCC(C)(C(=O)NC(Cc2ccccc2)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C)C(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(C(C)CC)NC1=O,
+[NH3+1][C][C][C][NH1+1][Branch2][Branch1][Branch2][C][C][C][=C][N][N][=C][N][=C][Branch2][Ring2][Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][F][C][=Ring2][Ring1][#C][Ring2][Ring1][N][C][C][Ring2][Ring2][=Branch1],[NH3+]C1CC[NH+](Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1,7.349999999999999,YQQFRBUHZZNTGY-UHFFFAOYSA-P,,,,[NH3+]C1CC[NH+](Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1,
+[C][S][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)[O-],7.349999999999999,FAIKSCDBCQFPLR-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)[O-],
+[NH3+1][C][Branch1][P][C][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)[O-],7.349999999999999,HEHLSRRDKJVHOM-UHFFFAOYSA-N,,,,[NH3+]C(Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,7.349999999999999,PBLNJFVQMUMOJY-UHFFFAOYSA-N,,,,CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][=C][C][C][C][Ring1][Ring1][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][C][F][C][Ring1][#Branch1][=C][Ring1][#Branch2][C][N][Ring2][Ring1][C][C][Ring2][Ring2][#Branch2][=O],CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)n3cc4cccc(F)c4c3)CN2C1=O,7.349999999999999,YUWURHBDLJOUAP-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)n3cc4cccc(F)c4c3)CN2C1=O,
+[C][C][Branch1][N][C][C][O][C][=N][C][=C][N][Ring1][Branch1][C][NH1+1][Branch1][C][C][C],CC(CCOc1nccn1C)[NH+](C)C,7.349999999999999,VPQCJEWNIYWNLE-UHFFFAOYSA-O,,,,CC(CCOc1nccn1C)[NH+](C)C,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Ring1][Branch1][=O][C][C][Ring2][Ring1][Ring2][C][Branch1][C][O][C][Ring2][Ring1][N][O],Nc1ncnc2c1ncn2C1OC(C(=O)N2CC[NH+](CC(=O)Nc3cccc4c3CNC4=O)CC2)C(O)C1O,7.349999999999999,DDFLFKTXUWPNMV-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(C(=O)N2CC[NH+](CC(=O)Nc3cccc4c3CNC4=O)CC2)C(O)C1O,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=N][N][Branch1][Ring2][C][C][O][C][=C][Ring1][Branch2][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][Ring1][N][C][N][C][Ring2][Ring1][Ring1][=O],CCC(C)(C)c1nn(CCO)c2c1NC(c1ccc(-n3ccnc3C)cc1)CNC2=O,7.349999999999999,INPPUUOXTKQHIP-UHFFFAOYSA-N,,,,CCC(C)(C)c1nn(CCO)c2c1NC(c1ccc(-n3ccnc3C)cc1)CNC2=O,
+[C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][Ring2][C][NH2+1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],COc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccccc2)c1,7.349999999999999,UCQXABGZXQUVHG-UHFFFAOYSA-O,,,,COc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccccc2)c1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=C][C][C][C][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N(C)C)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,7.349999999999999,CLFNAYVXMRLGQU-UHFFFAOYSA-R,,,,CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N(C)C)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O,
+[C][#C][C][=C][S][C][=C][Ring1][Branch1][NH1+1][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][Branch1][Ring1][C][C][C][Ring1][=C][O],C#Cc1csc2c1[NH+]=C(NC1CCCC1)N(CC)C2O,7.349999999999999,MATVTOSPEMBKMD-UHFFFAOYSA-O,,,,C#Cc1csc2c1[NH+]=C(NC1CCCC1)N(CC)C2O,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][NH1+1][Ring1][S][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC(C)(C)NC(=O)C1C[NH+](Cc2ccc3c(c2)OCO3)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,7.36,BJZTWVIYUGVEFV-UHFFFAOYSA-P,,,,CC(C)(C)NC(=O)C1C[NH+](Cc2ccc3c(c2)OCO3)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2],O=C([O-])CCCCC1SCC2NC(=O)NC21,7.36,YBJHBAHKTGYVGT-UHFFFAOYSA-M,,,,O=C([O-])CCCCC1SCC2NC(=O)NC21,
+[C][C][N][C][=Branch1][C][=O][N][N][=C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][=N][Branch1][Branch1][C][C][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCC[NH3+])c1ccccc1,7.36,OQMVLDZJPRSNOG-UHFFFAOYSA-O,,,,CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCC[NH3+])c1ccccc1,
+[O][=C][Branch1][#Branch2][N][C][C][C][C][NH2+1][C][Ring1][=Branch1][C][NH1][N][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],O=C(NC1CCC[NH2+]C1)c1[nH]ncc1NC(=O)c1c(F)cccc1F,7.36,KOMNQBZWMCFDTQ-UHFFFAOYSA-O,,,,O=C(NC1CCC[NH2+]C1)c1[nH]ncc1NC(=O)c1c(F)cccc1F,
+[C][O][C][=C][C][Branch2][Ring2][Branch1][N][C][=C][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O][C],COc1cc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc(OC)c1OC,7.36,RNLQQRFAMDEKKT-UHFFFAOYSA-N,,,CHEMBL575099,,202000.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][NH1+1][Ring1][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],CC(C)(C)c1ccc(CCC2CCC(O)C3C(O)C(O)C[NH+]23)cc1,7.36,QXPSLCODOUKVQZ-UHFFFAOYSA-O,,,,CC(C)(C)c1ccc(CCC2CCC(O)C3C(O)C(O)C[NH+]23)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=O)NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-],7.36,NUAYTZYIFXUGCZ-UHFFFAOYSA-K,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CCCNC(N)=O)NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-],7.36,FUJDJURUVMMEDF-UHFFFAOYSA-K,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-],
+[O][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][C][C][Branch1][C][O][C][Ring1][Branch1],O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)C1,7.36,COACPTNNJAFVAN-UHFFFAOYSA-N,,,CHEMBL2146887,,361448.0
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][Ring1][S],CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC(C)(C)Cc2nn(CC(C)(C)C)cc21,7.36,RUVGZLLBYDXKFE-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC(C)(C)Cc2nn(CC(C)(C)C)cc21,
+[C][N][Branch2][Ring2][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][P][=Ring1][O][S][Branch1][C][C][=Branch1][C][=O][=O],CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O,7.36,IFWXGGDEGREJOB-UHFFFAOYSA-N,,,CHEMBL2315579,,375473.0
+[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][#Branch2][Cl],CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl,7.36,QNSBKNRQYCQXMO-UHFFFAOYSA-O,,,,CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring2][C][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][O][C],CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,7.36,NEMHKCNXXRQYRF-UHFFFAOYSA-N,,,CHEMBL2419490,,391770.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][=N][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C],NS(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1,7.36,CIAKXEZVKQYCME-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1,
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)[O-],7.37,ZUGVARDEGWMMLK-UHFFFAOYSA-P,,,,[NH3+]CCCCC([NH3+])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][NH3+1][C][=C][Ring2][Ring1][C],NS(=O)(=O)c1ccc(C(=O)NCCOCCOCC[NH3+])cc1,7.37,QGGYVKRXFQLYQD-UHFFFAOYSA-O,,,,NS(=O)(=O)c1ccc(C(=O)NCCOCCOCC[NH3+])cc1,
+[O][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][P][C][=C][C][=C][S][Ring1][Branch1],O=CC(CC(=O)[O-])NC(=O)C(CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c1cccs1,7.37,DJLHSAXTGGXZPX-UHFFFAOYSA-M,,,,O=CC(CC(=O)[O-])NC(=O)C(CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c1cccs1,
+[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,7.37,LNPDTQAFDNKSHK-UHFFFAOYSA-N,119607.0,"This molecule is a member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, an antirheumatic drug and an antipyretic. It is a member of isoxazoles and a sulfonamide., This molecule was removed from the Canadian, U.S., and E.U. markets in 2005 due to concerns about a possible increased risk of heart attack and stroke., This molecule is a sulfonamide derivative and non-steroidal anti-inflammatory drug (NSAID) with anti-inflammatory, analgesic, and antipyretic activities. This molecule selectively binds to and inhibits cyclooxygenase (COX)-2, thereby preventing the conversion of arachidonic acid into prostaglandins, which are involved in the regulation of pain, inflammation, and fever. This NSAID does not inhibit COX-1 at therapeutic concentrations and therefore does not interfere with blood coagulation.",CHEMBL865,,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CS)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],7.37,XYIOEHRPSFLFNG-UHFFFAOYSA-I,,,,CC(C)CC(NC(=O)C(CS)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[O][=C][C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][=N][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=C][C][=C][Ring2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring2][Branch2],O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3ncc(CCCc4ccccc4)[nH]3)cc2)S(=O)(=O)N1,7.37,AYYVCIVIOZHWEO-UHFFFAOYSA-N,,,CHEMBL253500,,158375.0
+[C][C][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][B][Branch1][C][O][O][N][Branch1][Ring2][C][Ring1][#C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Ring2][Ring2][=N],CC1(C)CCCCc2cccc3c2CN(C3)C(=O)OC2CC(C(=O)NC(CCO)B(O)O)N(C2)C(=O)C(C(C)(C)C)NC(=O)OC1,7.37,DZVRNJGALAOFSH-UHFFFAOYSA-N,,,,CC1(C)CCCCc2cccc3c2CN(C3)C(=O)OC2CC(C(=O)NC(CCO)B(O)O)N(C2)C(=O)C(C(C)(C)C)NC(=O)OC1,
+[C][C][=C][C][=C][S][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Ring1][O][O][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],Cc1ccc2sc(COC3=CC(O)(C(=O)[O-])CC(O)C3O)cc2c1,7.37,BNUWPGVZRDEWEX-UHFFFAOYSA-M,,,,Cc1ccc2sc(COC3=CC(O)(C(=O)[O-])CC(O)C3O)cc2c1,
+[C][C][O][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],Cc1o[nH]c(=O)c1CC([NH3+])C(=O)[O-],7.37,UUDAMDVQRQNNHZ-UHFFFAOYSA-N,1221.0,This molecule is a non-proteinogenic alpha-amino acid.,CHEMBL13378,,4261.0
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NCC(c1ccccc1)c1ccccc1)C(C)C,7.37,ZJCCVSICICQPSQ-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NCC(c1ccccc1)c1ccccc1)C(C)C,
+[C][C][NH2+1][C][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring1][S],CC[NH2+]C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,7.37,IAVUPMFITXYVAF-UHFFFAOYSA-O,,,,CC[NH2+]C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][C][=N][C][=N][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P][C][=C][Ring2][Ring1][=C],O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1,7.37,SPKHBKVYERIGTO-UHFFFAOYSA-N,,,CHEMBL1173731,,224428.0
+[C][S][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][=O][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1],CSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1,7.37,NPWLBLGDDVPXFE-UHFFFAOYSA-N,,,CHEMBL1233735,,228911.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch1],COc1ccc(CC([NH3+])C(O)C(=O)NC(CC(C)C)C(=O)[O-])cc1,7.37,CIXFVWODUHVKQG-UHFFFAOYSA-N,,,,COc1ccc(CC([NH3+])C(O)C(=O)NC(CC(C)C)C(=O)[O-])cc1,
+[C][S][C][C][C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],7.37,IRSZADTWHWHWAR-UHFFFAOYSA-M,,,,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)[O-],7.37,FFEARJCKVFRZRR-UHFFFAOYSA-N,876.0,"This molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It is functionally related to a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.",CHEMBL274119,,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][N][Ring1][=Branch2][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],OCC1C(O)C(O)C(O)CN1C(=S)Nc1ccc(F)cc1,7.37,WPBCEOLJVINCLL-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)CN1C(=S)Nc1ccc(F)cc1,
+[C][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][#N][C][C][Ring1][O][N][Branch1][C][C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12,7.37,UJLAWZDWDVHWOW-UHFFFAOYSA-N,9818231.0,"CID is 9818231,compound_name is racemic-Tasocitinib,cid_paras is 9818231,Molecular_Weight is 312.37,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 312.16985928,Monoisotopic_Mass is 312.16985928,Topological_Polar_Surface_Area is 88.9,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 488.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL234085,,
+[N][#C][C][=C][C][=C][C][Branch2][Ring1][=C][C][N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=N][Ring1][P][=C][Ring2][Ring1][Branch2],N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4ccccc34)cn2)c1,7.37,QOSKBOUKENYWAA-UHFFFAOYSA-N,3722581.0,"cid is 3722581,compound_name is N-[1-(3-Cyanobenzyl)-1h-Pyrazol-4-Yl]-2h-Indazole-3-Carboxamide,cid_paras is 3722581,Molecular_Weight is 342.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 342.12290909,Monoisotopic_Mass is 342.12290909,Topological_Polar_Surface_Area is 99.4,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 560,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3262780,,419442.0
+[O][=C][Branch2][Ring2][#Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(S)Cc1ccccc1,7.38,GIVBBFGMRNXKPE-UHFFFAOYSA-M,,,,O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(S)Cc1ccccc1,
+[O][=C][NH1][C][Branch1][P][N][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2],O=c1[nH]c(NCC(O)C(O)C(O)CO)c([N+](=O)[O-])c(=O)[nH]1,7.38,KSKGHNZSCSCHEQ-UHFFFAOYSA-N,,,,O=c1[nH]c(NCC(O)C(O)C(O)CO)c([N+](=O)[O-])c(=O)[nH]1,
+[O][=C][Branch2][Ring2][=N][N][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=N][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][P][=C][Ring2][Ring1][Branch2][C][C][C][Ring1][Ring1],O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1,7.38,RDTDWGQDFJPTPD-UHFFFAOYSA-N,9549303.0,"cid is 9549303,compound_name is Aurora Kinase Inhibitor III,cid_paras is 9549303,Molecular_Weight is 413.4,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 413.14634470,Monoisotopic_Mass is 413.14634470,Topological_Polar_Surface_Area is 78.9,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 586,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL383899,,
+[C][O][C][=C][C][=C][C][Branch2][Branch1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][=Branch1],COc1cccc(S(=O)(=O)N(Cc2cccs2)CC(O)C(Cc2ccccc2)NC(=O)c2cccc(F)c2C)c1,7.38,AXUYLLZCOSCKTG-UHFFFAOYSA-N,15947390.0,"cid is 15947390,compound_name is N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[(3-Methoxyphenyl)sulfonyl](2-Thienylmethyl)amino}propyl]-3-Fluoro-2-Methylbenzamide,cid_paras is 15947390,Molecular_Weight is 582.7,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 12,Exact_Mass is 582.16584260,Monoisotopic_Mass is 582.16584260,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 897,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cccc(S(=O)(=O)N(Cc2cccs2)CC(O)C(Cc2ccccc2)NC(=O)c2cccc(F)c2C)c1,
+[Cl][C][=C][NH1][C][=N][C][=N][C][Branch1][=C][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][C][Ring1][#C],Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12,7.38,YFFJXGRXFASBDL-UHFFFAOYSA-N,24798742.0,"This molecule is an imidazopyridine that is 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine in which the amino hydrogen is replaced by a 5-chloro-1H-pyrrolo[2,3-d]pyrimidin-4-yl group. A potent inhibitor of AKT1 kinase. It has a role as an AKT1 kinase inhibitor. It is a pyrrolopyrimidine, an imidazopyridine, an organochlorine compound, a tertiary amino compound and an aromatic amine.",CHEMBL259833,,
+[C][C][=N][N][Branch2][Ring1][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][S][C][=C][C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring2][Ring2][C][Ring1][#C],Cc1nn(-c2cc(Cl)cc(-c3ccccc3C(N)=O)c2)c2cc(NC(C)c3ccccc3)ncc12,7.38,IFCBXJXWEYHVPY-UHFFFAOYSA-N,,,,Cc1nn(-c2cc(Cl)cc(-c3ccccc3C(N)=O)c2)c2cc(NC(C)c3ccccc3)ncc12,
+[O][=C][Branch2][Branch1][=Branch1][N][C][C][NH2+1][C][C][C][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(NC1C[NH2+]CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)[O-])c(O)c1)c1ccc(O)cc1,7.38,XYUFCXJZFZPEJD-UHFFFAOYSA-N,,,CHEMBL49354,,24673.0
+[O][=C][Branch2][Branch1][=Branch1][N][C][C][NH2+1][C][C][C][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(NC1C[NH2+]CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)[O-])c(O)c1)c1ccc(O)cc1,7.38,XYUFCXJZFZPEJD-UHFFFAOYSA-N,,,CHEMBL49354,,24673.0
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][N],CNS(=O)(=O)c1ccc(-c2cccc3ncc(-c4cc(OC)c(OC)c(OC)c4)nc23)cc1,7.38,LYSCAOWDVVWGQK-UHFFFAOYSA-N,,,CHEMBL1093749,,215811.0
+[C][C][O][C][Branch2][Branch2][Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][Ring1][O][C][C][Branch1][Ring1][C][O][=C][C][Branch2][Branch1][=C][NH2+1][C][C][Branch1][C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Branch1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)=CC([NH2+]C4C(C)OC(OC5C(CO)OC(OC6C(CO)OC(=O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,7.38,BUJKIISLEWVFGO-UHFFFAOYSA-P,,,,CC1OC(OC2C(CO)OC(OC3C(CO)=CC([NH2+]C4C(C)OC(OC5C(CO)OC(OC6C(CO)OC(=O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][S][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(NC(=O)C([NH3+])CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)O)C(C)O,7.38,DMZDOBQGOWQLRZ-UHFFFAOYSA-T,,,,CC(NC(=O)C([NH3+])CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)O)C(C)O,
+[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch1][C][Branch1][C][O][=N+1][Ring2][Ring1][P][C],Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)c(O)[n+]1C,7.38,WORAVOGQSXGOJO-UHFFFAOYSA-N,,,,Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)c(O)[n+]1C,
+[C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,7.38,IDMGVRDNZFQORW-UHFFFAOYSA-N,,,,CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,
+[C][C][Branch1][S][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][Ring1][C][=O][C][=C][C][=C][C][=C][N][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][SH1][=Branch1][C][=O][=O],CC(COC(=O)Cc1ccccc1)(C(Nc1c(C=O)cc2ccccn12)C(=O)[O-])[SH](=O)=O,7.38,QIFGKAWLAZTAAI-UHFFFAOYSA-M,,,,CC(COC(=O)Cc1ccccc1)(C(Nc1c(C=O)cc2ccccn12)C(=O)[O-])[SH](=O)=O,
+[C][C][C][N][C][=C][Branch2][Ring2][#C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring2][C],CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N2CCC(C)CC2C(=O)[O-])C1,7.38,KXNPVXPOPUZYGB-UHFFFAOYSA-N,2232.0,This molecule is a dipeptide.,,CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N2CCC(C)CC2C(=O)[O-])C1,
+[C][C][Branch1][C][C][C][C][=C][C][Branch2][Ring1][P][N][C][=C][Branch2][Ring1][C][C][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][C][NH1+1][Branch1][C][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring1][#Branch1],CC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CC[NH+](C)C3)cc2c1C(=O)NCC2,7.38,JEHITPSPEWPKHP-UHFFFAOYSA-O,,,,CC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CC[NH+](C)C3)cc2c1C(=O)NCC2,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,7.389999999999999,QLOIOASGERKBSU-UHFFFAOYSA-N,6102733.0,"cid is 6102733,compound_name is Cbz-D-Ala-Val-Phe-ol,cid_paras is 6102733,Molecular_Weight is 455.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 455.24202116,Monoisotopic_Mass is 455.24202116,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 615,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,
+[O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][N][=C][Ring1][=C][S][C][Ring2][Ring2][C][=C][Ring2][Ring2][=Branch1],Oc1ccc2c(Cc3ccc(OCC[NH+]4CCCC4)cc3)c(-c3ccc(OCC[NH+]4CCCC4)nc3)sc2c1,7.389999999999999,KEDLOQLGBOISAT-UHFFFAOYSA-P,,,,Oc1ccc2c(Cc3ccc(OCC[NH+]4CCCC4)cc3)c(-c3ccc(OCC[NH+]4CCCC4)nc3)sc2c1,
+[C][C][=Branch1][C][=NH2+1][N][C][C][C][Branch2][Ring2][=N][O][C][=C][C][=C][Branch2][Ring1][S][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][=C],CC(=[NH2+])N1CCC(Oc2ccc(C(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)C(=O)[O-])cc2)C1,7.389999999999999,AGRCGQSFFMCBRE-UHFFFAOYSA-O,,,,CC(=[NH2+])N1CCC(Oc2ccc(C(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)C(=O)[O-])cc2)C1,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][C][=Branch2][Ring1][P][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C],CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC,7.389999999999999,YQLJDECYQDRSBI-UHFFFAOYSA-N,446313.0,"This molecule is an organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid). It has a role as a pregnane X receptor agonist. It is a member of phenols and an organic phosphonate.",CHEMBL458767,,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)N1CCCC1C(=O)NC(C=O)CCC(=O)[O-],7.389999999999999,FPJPQUMEEWGXOF-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)N1CCCC1C(=O)NC(C=O)CCC(=O)[O-],
+[C][O][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH2+1][C][Ring1][Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O],COC(=O)C1CC(C(=O)[O-])[NH2+]C1C(CC(C)C)NC(C)=O,7.389999999999999,OXAVBPLKPVSWSQ-UHFFFAOYSA-N,,,,COC(=O)C1CC(C(=O)[O-])[NH2+]C1C(CC(C)C)NC(C)=O,
+[C][C][Branch1][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][NH3+1][C][Branch1][C][C][Branch1][C][C][C],CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C,7.389999999999999,LMIQCBIEAHJAMZ-UHFFFAOYSA-O,,,,CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCC[NH3+])C(C)(C)C,
+[C][NH1+1][C][C][C][N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][S][C][=Ring2][Ring1][O][C][Ring2][Ring1][#C],C[NH+]1CCc2nc(C(=O)NC3CCCCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,7.389999999999999,ARPFWVKYXJZULB-UHFFFAOYSA-O,,,,C[NH+]1CCc2nc(C(=O)NC3CCCCC3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,
+[C][C][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][N][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCC(NC(=O)C1C2CCC(C2)N1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1,7.389999999999999,RDAUQOPUDHLKJE-UHFFFAOYSA-N,23586155.0,"cid is 23586155,compound_name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-[[(2R,3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxoheptan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate,cid_paras is 23586155,Molecular_Weight is 740.9,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 17,Exact_Mass is 740.44726289,Monoisotopic_Mass is 740.44726289,Topological_Polar_Surface_Area is 187,""Unit"":""Ų"",Heavy_Atom_Count is 53,Formal_Charge is 0,Complexity is 1290.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 7,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCC(NC(=O)C1C2CCC(C2)N1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1,
+[O][=C][Branch1][P][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)sc2[nH]1,7.389999999999999,LJAHIGGEXIWVJG-UHFFFAOYSA-N,15991547.0,"cid is 15991547,compound_name is 2-Chloro-N-[(3r)-2-Oxo-1,2,3,4-Tetrahydroquinolin-3-Yl]-6h-Thieno[2,3-B]pyrrole-5-Carboxamide,cid_paras is 15991547,Molecular_Weight is 345.8,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 345.0338755,Monoisotopic_Mass is 345.0338755,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 506,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL218287,,136941.0
+[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1cccc(C(F)(F)F)c1,7.389999999999999,DDDLGNOZDKDSEG-UHFFFAOYSA-N,15942672.0,"cid is 15942672,compound_name is 1-[4-(Pyridin-4-Yloxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea,cid_paras is 15942672,Molecular_Weight is 373.3,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 373.10381118,Monoisotopic_Mass is 373.10381118,Topological_Polar_Surface_Area is 63.2,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 475,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1233853,,
+[C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CC(C)C([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)O,7.389999999999999,MVZFJCPZCJRKRP-UHFFFAOYSA-M,,,,CC(C)C([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)O,
+[C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][O][C][Branch2][Ring2][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][Ring2][Ring1][#C],CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1,7.389999999999999,KDBAWDLTLXRONJ-UHFFFAOYSA-N,,,CHEMBL331229,,
+[C][S][C][C][C][Branch2][#Branch1][P][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O],CSCCC(NC(=O)C(CC[NH3+])NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)O)C(=O)NC(CC(C)C)C(N)=O,7.389999999999999,YSYYKHBSNDSNDC-UHFFFAOYSA-Q,,,,CSCCC(NC(=O)C(CC[NH3+])NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)O)C(=O)NC(CC(C)C)C(N)=O,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],NC(=[NH2+])NCCCC(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)c1ccc2ccccc2c1,7.389999999999999,SMXJVJGHKQRTHW-UHFFFAOYSA-Q,,,,NC(=[NH2+])NCCCC(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)c1ccc2ccccc2c1,
+[O][=C][Branch2][Ring2][#C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][N][C][C][C][C][Ring1][Branch1],O=C(C1CCCN1C(=O)CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCCC1,7.389999999999999,PHYVMRFCTLZIHY-UHFFFAOYSA-N,,,,O=C(C1CCCN1C(=O)CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCCC1,
+[C][O][C][=C][C][Branch2][Ring2][O][N][C][=N][C][=C][Branch1][C][F][C][Branch2][Ring1][O][N][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2][=N][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O][C],COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,7.389999999999999,NHHQJBCNYHBUSI-UHFFFAOYSA-N,11213558.0,This molecule is a member of methoxybenzenes and a substituted aniline.,CHEMBL475251,,
+[C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][#C][N+1][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][NH1][NH1][C][Ring1][S][=S][C][=C][Ring2][Ring1][#Branch1],CCOC(=O)NCc1ccc(-[n+]2c(-c3cc(C(C)C)c(O)cc3O)[nH][nH]c2=S)cc1,7.389999999999999,JKFBUJIVTGHUGJ-UHFFFAOYSA-O,,,,CCOC(=O)NCc1ccc(-[n+]2c(-c3cc(C(C)C)c(O)cc3O)[nH][nH]c2=S)cc1,
+[C][O][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][C],COC(=O)CNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1,7.389999999999999,UKXSOQVHRHLCDQ-UHFFFAOYSA-N,,,CHEMBL1738792,,322897.0
+[C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C],CCc1cc(-c2cccnc2)nn1-c1ccc(NC(=O)c2cccnc2)cc1,7.389999999999999,CCAFHMPMIJBDRP-UHFFFAOYSA-N,,,CHEMBL1234565,,228941.0
+[N][#C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch1][C][=Branch1][C][=S][S][C][C][Ring1][#C],N#CC1(c2ccccc2)CCN(C(=S)S)CC1,7.389999999999999,GPPHSVWKEUXGQQ-UHFFFAOYSA-N,,,CHEMBL2027833,,
+[C][C][N+1][C][C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][C][Branch1][Ring1][O][C][C][C][C][C][C][Branch1][Ring1][O][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Ring1][#Branch2][C][Ring1][=Branch2][O][C][C][Branch1][C][O][Branch1][=N][C][Branch1][Ring1][O][C][C][Ring2][Ring2][N][Ring2][Ring1][Ring2][C][Ring2][Ring2][#C][Ring2][Ring1][Branch1],CC[N+]1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,7.389999999999999,OYSSBDWVALVAKQ-UHFFFAOYSA-N,,,,CC[N+]1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,
+[N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch2][Branch1][=Branch2][N][C][=C][C][=C][Branch2][Ring2][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=N][Ring2][Ring1][C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][O],Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2O,7.389999999999999,TXMOZGJNQJAWDU-UHFFFAOYSA-K,,,,Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2O,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][=C][C][=C][C][Branch2][Ring1][P][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=NH2+1][N+1][=C][Ring1][N][N][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][=C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C][F],COc1cccc(-c2cccc(C3(c4ccncc4)NC(=[NH2+])[N+]4=C3NCC(F)(F)C4)c2)c1F,7.389999999999999,RECVUKARQVUVBY-UHFFFAOYSA-P,,,,COc1cccc(-c2cccc(C3(c4ccncc4)NC(=[NH2+])[N+]4=C3NCC(F)(F)C4)c2)c1F,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Ring2][=C][C][C][N][C][=N][C][=N][C][O][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][O][C][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][S][=C][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][C],O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCC[NH+]5CCC(O)CC5)cc4)cc23)cc1,7.389999999999999,WEVRAOPLGYJTLY-UHFFFAOYSA-O,,,,O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCC[NH+]5CCC(O)CC5)cc4)cc23)cc1,
+[O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring2][O],Oc1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)nc1O,7.389999999999999,CIZBXDSIEHHRKM-UHFFFAOYSA-N,,,CHEMBL2443233,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch2][Ring1][O][C][=C][C][Branch1][C][N][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][S][N][Ring2][Ring1][=N],NC(=[NH2+])c1ccc2c(c1)C(c1ccccc1)CC(c1cc(N)cc(-c3ccccc3C(=O)[O-])c1)N2,7.389999999999999,XUJJWQQLMFLJKO-UHFFFAOYSA-N,,,,NC(=[NH2+])c1ccc2c(c1)C(c1ccccc1)CC(c1cc(N)cc(-c3ccccc3C(=O)[O-])c1)N2,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OC1COC(O)C(O)C1O,7.4,SRBFZHDQGSBBOR-UHFFFAOYSA-N,229.0,This molecule is a natural product found in Ascophyllum nodosum with data available.,CHEMBL14343,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][NH3+1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C([NH3+])C=C(C(=O)[O-])OC1C(O)C(O)CO,7.4,NKENBBIXEGPQLS-UHFFFAOYSA-N,,,,CC(=O)NC1C([NH3+])C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][N][Ring1][P][C],Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C,7.4,IRKPNOLLMNHSOU-UHFFFAOYSA-O,,,,Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C,
+[C][C][=Branch1][C][=O][N][C][C][Branch2][Branch1][Ring2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][#Branch2][O][C][C][Branch1][C][O][C][NH1+1][=C][Branch1][=Branch1][N][Branch1][C][C][C][O][C][Ring1][Branch2][C][Ring1][N][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring2][Ring1][O][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring2][=Branch1][O],CC(=O)NC1C(OC2C(CO)OC(OC3C(O)C4[NH+]=C(N(C)C)OC4C3CO)C(NC(C)=O)C2O)OC(CO)C(O)C1O,7.4,MDWNFWDBQGOKNZ-UHFFFAOYSA-O,,,,CC(=O)NC1C(OC2C(CO)OC(OC3C(O)C4[NH+]=C(N(C)C)OC4C3CO)C(NC(C)=O)C2O)OC(CO)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][P],CC(=O)N1CCN(C(=O)C(Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,7.4,ZUWBXGHMVKDMQO-UHFFFAOYSA-O,,,,CC(=O)N1CCN(C(=O)C(Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][O][O],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,7.4,JKYKXTRKURYNGW-UHFFFAOYSA-M,3863551.0,"This molecule is an organosulfonate oxoanion that is the conjugate base of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, obtained by deprotonation of the sulfo group. It is a conjugate base of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid.",,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1],NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)ccc2c1,7.4,NLBDETRVUYOIHQ-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)ccc2c1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][B][Branch1][C][O][O],CCC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,7.4,OVCQEODDFQUNFO-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch1][Cl],O=C([O-])c1cc(NC2C(=O)NC(=O)C2c2cccc(Cl)c2)ccc1Cl,7.4,JCAOSCBXEJNHTJ-UHFFFAOYSA-M,,,,O=C([O-])c1cc(NC2C(=O)NC(=O)C2c2cccc(Cl)c2)ccc1Cl,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch1][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][O][C][=Branch1][C][=O][O-1][C][Ring2][Ring2][Ring2][=O],Cc1ccc2c(c1)C(=O)C1(OC(c3ccc(Cl)c(Cl)c3)C(C(=O)Nc3ccc(-c4csnn4)cc3)C1C(=O)[O-])C2=O,7.4,KNRVCCXHLSHTFW-UHFFFAOYSA-M,,,,Cc1ccc2c(c1)C(=O)C1(OC(c3ccc(Cl)c(Cl)c3)C(C(=O)Nc3ccc(-c4csnn4)cc3)C1C(=O)[O-])C2=O,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(O)CC(=O)NC(C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C)C(C)C,7.4,CQTBDEGWLSDJEP-UHFFFAOYSA-K,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(O)CC(=O)NC(C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C)C(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][C][Si][Branch1][C][O][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(C[Si](O)(O)CNC(=O)CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-],7.4,WQWQCIBJEALKNR-UHFFFAOYSA-M,,,,CC(C)CC(C[Si](O)(O)CNC(=O)CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][N][Branch1][C][C][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][NH1][Ring1][=N],CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,7.4,SLPJGDQJLTYWCI-UHFFFAOYSA-N,,,CHEMBL376505,,
+[C][C][C][C][C][Branch1][C][O][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][NH1+1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][Cl][=N][Ring1][=C][C][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],CC1CCC(O)C1NC(=O)C(Cc1ccccc1)CC(O)C[NH+]1CCN(C(=O)c2cnc(N3CC[NH+](C)CC3)c(Cl)n2)CC1C(=O)NC(C)(C)C,7.4,SQZXWXXIPWXBCL-UHFFFAOYSA-P,,,,CC1CCC(O)C1NC(=O)C(Cc1ccccc1)CC(O)C[NH+]1CCN(C(=O)c2cnc(N3CC[NH+](C)CC3)c(Cl)n2)CC1C(=O)NC(C)(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][=C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O],CC(C)CC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(N)=O,7.4,PRXLXGLMHBYZEA-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)OC(C)(C)C)C(N)=O,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,7.4,OFKRVBJQENVJEB-UHFFFAOYSA-N,,,,CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,
+[C][C][N][C][=Branch1][=C][=NH1+1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][N][C][Ring1][=C][O],CC1NC(=[NH+]CCCC([NH3+])C(=O)[O-])NC1O,7.4,HHPNSYUYXYBRGN-UHFFFAOYSA-O,,,,CC1NC(=[NH+]CCCC([NH3+])C(=O)[O-])NC1O,
+[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S],O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,7.4,SGIWFELWJPNFDH-UHFFFAOYSA-N,447912.0,This molecule is an LXRalpha and LXRbeta agonist.,CHEMBL62136,,
+[NH3+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch1],[NH3+]C1(C(=O)[O-])CC1,7.4,PAJPWUMXBYXFCZ-UHFFFAOYSA-N,6971063.0,"This molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a 1-aminocyclopropanecarboxylate. It is a tautomer of a 1-aminocyclopropanecarboxylic acid., This molecule is a natural product found in Beta vulgaris, Streptomyces, and other organisms with data available.",CHEMBL265325,,
+[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1],CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1,7.4,QPGDTFHILHXFBQ-UHFFFAOYSA-O,,,,CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,7.4,TZHCXOMEOHEZDX-UHFFFAOYSA-N,,,CHEMBL257553,,
+[C][C][Branch1][C][C][N][N][=C][Branch1][O][C][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][C],CC(C)n1nc(C#Cc2cccnc2)c2c(N)ncnc21,7.4,NYVMTNNWZOHTJT-UHFFFAOYSA-N,44475988.0,This molecule is a pyrazolopyrimidine.,CHEMBL1213119,,226771.0
+[O][=C][Branch2][Branch1][S][N][C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][O][C][Ring2][Ring2][Ring2][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O],O=C(NC1COC(=O)C(NC(=O)c2cccc(O)c2O)COC(=O)C(NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O,7.4,SERBHKJMVBATSJ-UHFFFAOYSA-N,,,,O=C(NC1COC(=O)C(NC(=O)c2cccc(O)c2O)COC(=O)C(NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O,
+[C][O][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][#C][=C][Ring2][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring2][Ring1][N][S][Branch1][C][C][=Branch1][C][=O][=O],COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCc4ccccc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O,7.4,YVIHJEHDPKKGMU-UHFFFAOYSA-N,,,,COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCc4ccccc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O,
+[O][=C][Branch2][Ring2][Ring2][C][C][C][C][C][Branch1][C][Cl][=N][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][Ring1][P][N][C][C][C][C][Ring1][Branch1],O=C(C1CCC2C(Cl)=NC(OCc3ccc(F)cc3)C(=O)N12)N1CCCC1,7.4,VCKSTFHIOJIMTR-UHFFFAOYSA-N,,,,O=C(C1CCC2C(Cl)=NC(OCc3ccc(F)cc3)C(=O)N12)N1CCCC1,
+[C][C][=Branch1][C][=O][O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1,7.4,NKBDSMREMMRFSI-UHFFFAOYSA-N,11632008.0,"cid is 11632008,compound_name is Phenyl[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate,cid_paras is 11632008,Molecular_Weight is 366.3,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 366.08518617,Monoisotopic_Mass is 366.08518617,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 655,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL439872,,124574.0
+[C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N+1][NH1][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Ring2],CCC(CO)Nc1nc(NCc2ccccc2)[n+]2[nH]cc(C(C)C)c2n1,7.4,QESYGZACOIISKL-UHFFFAOYSA-O,,,,CCC(CO)Nc1nc(NCc2ccccc2)[n+]2[nH]cc(C(C)C)c2n1,
+[O][=C][Branch2][Ring1][#Branch2][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][O],O=C(CN(CCO)S(=O)(=O)c1ccc(F)cc1)NO,7.4,KHCZZISCPQRODX-UHFFFAOYSA-N,,,CHEMBL1632641,,316620.0
+[C][O][C][=C][C][=C][S][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][Branch1][Ring1][C][NH3+1][N][C][Ring1][O][=O],COc1ccc2sc3c(c2c1)NCC(C[NH3+])NC3=O,7.4,TXYKBKYDFZQOCB-UHFFFAOYSA-O,,,,COc1ccc2sc3c(c2c1)NCC(C[NH3+])NC3=O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][NH1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][Branch1],O=C([O-])c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1,7.4,KSFDVNIKNYXUIP-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1,
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][C],COc1ccc(C2(c3cccc(-c4cccnc4)c3)NC(=[NH2+])N(C)C2=O)cc1C,7.4,TWVGNKMRZLBNOD-UHFFFAOYSA-O,,,,COc1ccc(C2(c3cccc(-c4cccnc4)c3)NC(=[NH2+])N(C)C2=O)cc1C,
+[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=N][N][=C][C][=C][C][Branch1][#C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][N][Ring2][Ring1][Ring1][Ring1][S],Cc1ccc(C(N)=O)cc1-c1nnc2ccc(CCc3ccc(F)cc3F)cn12,7.4,IECIDZDLEJWPAN-UHFFFAOYSA-N,11632560.0,"cid is 11632560,compound_name is 3-{6-[2-(2,4-Difluorophenyl)ethyl][1,2,4]triazolo[4,3-A]pyridin-3-Yl}-4-Methylbenzamide,cid_paras is 11632560,Molecular_Weight is 392.4,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 392.14486753,Monoisotopic_Mass is 392.14486753,Topological_Polar_Surface_Area is 73.3,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 579,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1ccc(C(N)=O)cc1-c1nnc2ccc(CCc3ccc(F)cc3F)cn12,
+[N][C][=N][C][=C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][=Branch2][N][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],Nc1ncc(-c2ccc(C(=O)N3CCCC3C[NH+]3CCCC3)cc2)nc1NCc1c(Cl)cccc1Cl,7.4,PVBCEWZVPUKFNT-UHFFFAOYSA-O,,,,Nc1ncc(-c2ccc(C(=O)N3CCCC3C[NH+]3CCCC3)cc2)nc1NCc1c(Cl)cccc1Cl,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][S][S][C][Ring2][=Branch1][P][Branch1][C][C][C],CC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NC1C(=O)NC(C(C)O)C(=O)NCC(=O)NC(Cc2c[nH]cn2)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCCC2C(=O)NC(C(N)=O)CSSC1(C)C,7.4,OOEOTYYQESNHNZ-UHFFFAOYSA-O,,,,CC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NC1C(=O)NC(C(C)O)C(=O)NCC(=O)NC(Cc2c[nH]cn2)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCCC2C(=O)NC(C(N)=O)CSSC1(C)C,
+[C][N][C][=Branch1][C][=O][N][Branch2][Branch1][=N][C][C][C][N+1][Branch2][Ring2][P][C][C][C][N+1][=C][NH1][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][=O][C][C][Ring2][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring2][=N],Cn1c(=O)n(C2CC[N+](CCC[n+]3c[nH]cc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21,7.4,CAQDUNSVSOODHH-UHFFFAOYSA-O,,,,Cn1c(=O)n(C2CC[N+](CCC[n+]3c[nH]cc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21,
+[C][C][C][Branch1][Ring1][C][O][N][C][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][N][=Ring2][Ring1][Ring2],CCC(CO)Nc1nc(NCc2ccccc2)c2n[nH]c(C(C)C)c2n1,7.4,AOPRHEOJTUWSAR-UHFFFAOYSA-N,,,,CCC(CO)Nc1nc(NCc2ccccc2)c2n[nH]c(C(C)C)c2n1,
+[N][#C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12,7.4,XOKJUSAYZUAMGJ-UHFFFAOYSA-N,247955.0,"CID is 247955,compound_name is Toyocamycin nucleoside,cid_paras is 247955,Molecular_Weight is 291.26,XLogP3 is -1.6,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 2,Exact_Mass is 291.09675391,Monoisotopic_Mass is 291.09675391,Topological_Polar_Surface_Area is 150,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 443.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL102397,,61238.0
+[C][O][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][C][C][=N][C][NH1][C][=C][Branch1][Ring1][C][#N][C][Ring1][N][=Ring1][#Branch1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Ring1][Cl],COc1cc(-c2nc(C)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl,7.4,XQAFNWQVIXKAPE-UHFFFAOYSA-N,,,CHEMBL1738737,,322881.0
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CSCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C,7.4,HBDWIRAOHKXSNM-UHFFFAOYSA-N,,,,CSCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C,
+[C][C][C][C][O][C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=N][Ring2][Ring1][=Branch2],CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,7.4,RHWKPHLQXYSBKR-UHFFFAOYSA-N,54726191.0,"This molecule is a human immunodeficiency virus (HIV) integrase inhibitor, the third in this class of agents that target the viral integrase. This molecule is used only in combination with other antiretroviral agents in the treatment of HIV infection, and it has had limited use. This molecule is associated with a low rate of serum aminotransferase elevations during therapy, but has not been linked to instances of acute, clinically apparent liver injury.",,CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][S][N][C][=N][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1,7.4,VKIURNGMKFWIQX-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1,
+[O][=C][Branch2][Ring2][=Branch2][N][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1,7.4,JCRUDKWPDBIGME-UHFFFAOYSA-N,24816435.0,"cid is 24816435,compound_name is 1-(3-{[(3z)-2-Oxo-3-(1h-Pyrrol-2-Ylmethylidene)-2,3-Dihydro-1h-Indol-6-Yl]amino}phenyl)-3-[3-(Trifluoromethyl)phenyl]urea,cid_paras is 24816435,Molecular_Weight is 503.5,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 503.15690938,Monoisotopic_Mass is 503.15690938,Topological_Polar_Surface_Area is 98,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 866.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=N][C][Branch1][C][N][=N][Ring1][#Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][O][Ring2][Ring1][#Branch1],Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCO2,7.4,ZRQBUFWZLIUDMG-UHFFFAOYSA-N,,,CHEMBL1939371,,342316.0
+[O][=C][Branch1][S][N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C][Branch1][C][O][C][NH1+1][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#CC3(O)C[NH+]4CCC3CC4)cc2)cc1,7.4,IOEYWFCDGXVEFG-UHFFFAOYSA-O,,,,O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#CC3(O)C[NH+]4CCC3CC4)cc2)cc1,
+[C][O][C][C][C][C][Branch2][Ring2][#Branch1][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][Ring2][Ring1][N],COC1CCC(c2nsc(C)c2C(=O)NC(=[NH2+])NCc2cc(Cl)c(N)c(Cl)c2)CC1,7.4,FWTKOVGFKOPMGZ-UHFFFAOYSA-O,,,,COC1CCC(c2nsc(C)c2C(=O)NC(=[NH2+])NCc2cc(Cl)c(N)c(Cl)c2)CC1,
+[C][O][C][=C][N][=C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][S][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][N][C][Ring1][#Branch1][=O],COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O,7.4,GMIKNOQZLHKCFH-UHFFFAOYSA-N,,,CHEMBL2203563,,368787.0
+[C][O][C][C][O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][=C][NH1][C][=C][C][=C][Branch1][O][C][#C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][#C][Ring1][N],COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12,7.4,ZZIZLABGKZWVAW-UHFFFAOYSA-N,,,CHEMBL2334589,,
+[C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][C][=Branch1][C][=NH2+1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=N][F],CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OC(C(F)(F)F)C1F,7.4,UMHIFKHNODSZCU-UHFFFAOYSA-O,,,,CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OC(C(F)(F)F)C1F,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Branch1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][=C][C][=C][Ring2][Ring2][Branch1],NC(=[NH2+])c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1,7.4,YVYNZHGMLLXWDD-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][#C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][=C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P],NC(=[NH2+])c1ccc(Oc2cc(C(=O)NC3CCC([NH3+])CC3)cc(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1,7.4,OAZHYXQXEBQDCU-UHFFFAOYSA-Q,,,,NC(=[NH2+])c1ccc(Oc2cc(C(=O)NC3CCC([NH3+])CC3)cc(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1,
+[N][#C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1],N#CC(c1ccc(Cl)cc1)c1cccc(Cl)n1,7.4,KFUYTJBERFHHIL-UHFFFAOYSA-N,,,CHEMBL1605691,,313323.0
+[C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],CCCC(CC(=O)[O-])n1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21,7.4,HGSJUJNYFCUFGB-UHFFFAOYSA-M,,,,CCCC(CC(=O)[O-])n1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21,
+[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,7.4,FBOZXECLQNJBKD-UHFFFAOYSA-L,24906324.0,This molecule is a dicarboxylic acid dianion. It is a conjugate base of a methotrexate(1-).,,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][C][=C][C][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)[O-])c1,7.4,KHPKQFYUPIUARC-UHFFFAOYSA-M,,,,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)[O-])c1,
+[C][N][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=Branch1][C][=O][N][Branch2][Branch1][Branch2][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N][C][O][C][=C][C][Ring2][Ring2][=Branch1][=C][Ring2][Ring2][O],CN(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c(=O)n(C)c4)c3CO)ccc2c1,7.4,PCVMXQPADBQRFE-UHFFFAOYSA-N,,,CHEMBL3358339,,432620.0
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CCSC)C(=O)NC(C)C(=O)[O-],7.4,KSKJXRIPBCBIJO-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CCSC)C(=O)NC(C)C(=O)[O-],
+[O][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring1],O=C(Nc1nc2cc(C(F)(F)F)ccc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1,7.4,GUWQZSKMUJFZMM-UHFFFAOYSA-N,,,CHEMBL3337854,,428080.0
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][NH1+1][Ring1][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C],CCC(C)C(NC(=O)C1CCC[NH+]1CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(=O)NC(C(N)=O)C(C)C,7.41,NTXPPIBCRQQDJL-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C1CCC[NH+]1CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(=O)NC(C(N)=O)C(C)C,
+[C][C][C][N][C][=C][Branch2][Ring2][#C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring2][C],CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N2CCC(C)CC2C(=O)[O-])C1,7.41,KXNPVXPOPUZYGB-UHFFFAOYSA-N,2232.0,This molecule is a dipeptide.,,CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(N)=[NH2+])C(=O)N2CCC(C)CC2C(=O)[O-])C1,
+[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][C][C][C][NH2+1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][P][F],COc1ccc(O)c(C(=O)c2ccc(COC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F,7.41,PDMPNESLWSOZQA-UHFFFAOYSA-O,,,,COc1ccc(O)c(C(=O)c2ccc(COC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(O)C1CCCC1C(=O)NC(C)C(=O)[O-],7.41,WQVHGVDOXBCVGL-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(O)C1CCCC1C(=O)NC(C)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][C][Ring1][=N][C][C][C][Branch1][C][C][C][Branch1][#Branch2][O][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][C][Ring1][#C][Ring1][O],COc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(OS(N)(=O)=O)CCC12,7.41,AQSNIXKAKUZPSI-UHFFFAOYSA-N,,,,COc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(OS(N)(=O)=O)CCC12,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],7.41,ODKSFYDXXFIFQN-UHFFFAOYSA-O,5231987.0,This molecule is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine.,,NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][S][N][=N][C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2][O][C],COc1ccc(C2SN=NC2c2cc(Cl)c(O)cc2O)cc1OC,7.41,CNRZTGVZJMRUKZ-UHFFFAOYSA-N,,,,COc1ccc(C2SN=NC2c2cc(Cl)c(O)cc2O)cc1OC,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][C][=C][NH1][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2],CCS(=O)(=O)NC(Cc1c[nH]c2ccc(OCc3cccc(C(=O)[O-])c3)cc12)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1,7.41,UDNWHSWDIIAZDA-UHFFFAOYSA-N,,,,CCS(=O)(=O)NC(Cc1c[nH]c2ccc(OCc3cccc(C(=O)[O-])c3)cc12)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1,
+[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1][F][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C],COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC,7.41,IKPJWGNTDNCFPS-UHFFFAOYSA-N,11857432.0,"cid is 11857432,compound_name is 2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one,cid_paras is 11857432,Molecular_Weight is 497.5,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 497.17508442,Monoisotopic_Mass is 497.17508442,Topological_Polar_Surface_Area is 73.2,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 860,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL461648,,176160.0
+[O][C][C][NH2+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OCC1[NH2+]CC(O)C(O)C1O,7.41,LXBIFEVIBLOUGU-UHFFFAOYSA-O,,,,OCC1[NH2+]CC(O)C(O)C1O,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][C][=N][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][P][C][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring2][Branch1],CS(=O)(=O)Nc1cccc(S(=O)(=O)NC(=O)c2c(C3=CCC=NC3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1,7.41,FOKMMLZSGFQTBF-UHFFFAOYSA-N,,,,CS(=O)(=O)Nc1cccc(S(=O)(=O)NC(=O)c2c(C3=CCC=NC3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2],O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1,7.41,BUKMSYYNNHEANR-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1,
+[C][NH1+1][C][C][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][=C][Ring1][#C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring2][Ring2][Ring2],C[NH+]1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1,7.41,BQFISAUAZNJOEG-UHFFFAOYSA-O,,,,C[NH+]1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1,
+[C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=C],Cc1cc(=O)[nH]c2cc(-c3ccc(N)cc3Cl)ccc12,7.41,IQDLYUBWYUECEE-UHFFFAOYSA-N,,,CHEMBL2381636,,
+[C][C][C][C][Branch2][Ring2][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],CCCC(COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21,7.41,OZXGANJWKQAJNH-UHFFFAOYSA-N,,,,CCCC(COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21,
+[O][=C][Branch2][Ring1][Branch1][N][C][C][C][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O],O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccccc1O,7.41,ZTLHNGCVRZQIRX-UHFFFAOYSA-O,,,,O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccccc1O,
+[N][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring2][C][Ring1][#Branch2],NC(=O)c1c(N)n(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12,7.41,RQXYLZHJULSWPX-UHFFFAOYSA-N,,,CHEMBL3321822,,425100.0
+[C][C][=C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],Cc1cc(Oc2cccc(O)c2)cc(-c2ccccc2)n1,7.41,SJHYRSDSTDNDIP-UHFFFAOYSA-N,,,CHEMBL2178856,,
+[C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][S][Ring1][#C],CC(=O)Nc1nc2ccc(-c3cccnc3)cc2s1,7.41,IRENWYOEYVTIRD-UHFFFAOYSA-N,,,CHEMBL2418961,,391629.0
+[C][O][C][=N][C][=C][Branch2][Ring2][=N][C][=C][C][=C][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][S],COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1,7.41,MLYRMKRMNOWBAV-UHFFFAOYSA-M,,,,COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][=Branch2][C][C][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][=C][=O],CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC(NC(=O)c3ccncc3)C2)C1=O,7.41,NAGJGYNUXJYJOV-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC(NC(=O)c3ccncc3)C2)C1=O,
+[C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O],CC(C)C(NC(=O)c1ccc2ccccc2c1)C(=O)N1CCCC1C(=O)NC(CO)CC(=O)NS(C)(=O)=O,7.42,XBGZANZKNDGCSU-UHFFFAOYSA-N,10674137.0,"cid is 10674137,compound_name is naphth-2-oyl-Val-Pro-Asn(Mes)(Mes)-ol,cid_paras is 10674137,Molecular_Weight is 546.6,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 10,Exact_Mass is 546.21482061,Monoisotopic_Mass is 546.21482061,Topological_Polar_Surface_Area is 170,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 981,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)C(NC(=O)c1ccc2ccccc2c1)C(=O)N1CCCC1C(=O)NC(CO)CC(=O)NS(C)(=O)=O,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,7.42,YAEMHJKFIIIULI-UHFFFAOYSA-N,,,CHEMBL259850,,
+[C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][N][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][O][Ring1][P],COc1ccc(S(=O)(=O)NCC2CC2)cc1Nc1ncc(-c2cccc(-c3cccnc3)c2)o1,7.42,KRGKAARWVPUWSY-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)NCC2CC2)cc1Nc1ncc(-c2cccc(-c3cccnc3)c2)o1,
+[N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N],Nc1c2c(nc3ccccc13)CCCC2,7.42,YLJREFDVOIBQDA-UHFFFAOYSA-N,1935.0,"This molecule is an oral acetylcholinesterase inhibitor previously used for therapy of Alzheimer disease. This molecule therapy is associated with a very high rate of serum aminotransferase elevations during therapy and has been linked to several instances of clinically apparent, acute liver injury.",CHEMBL95,,
+[N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N],Nc1c2c(nc3ccccc13)CCCC2,7.42,YLJREFDVOIBQDA-UHFFFAOYSA-N,1935.0,"This molecule is an oral acetylcholinesterase inhibitor previously used for therapy of Alzheimer disease. This molecule therapy is associated with a very high rate of serum aminotransferase elevations during therapy and has been linked to several instances of clinically apparent, acute liver injury.",CHEMBL95,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)N1CC(c2cc(F)ccc2F)CC1c1ccccc1,7.42,KZDUYYPROOYERO-UHFFFAOYSA-N,6102825.0,"cid is 6102825,compound_name is (2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenylpyrrolidine-1-carboxamide,cid_paras is 6102825,Molecular_Weight is 330.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 330.15436959,Monoisotopic_Mass is 330.15436959,Topological_Polar_Surface_Area is 23.6,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 439,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CN(C)C(=O)N1CC(c2cc(F)ccc2F)CC1c1ccccc1,
+[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1],O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccncc1,7.42,CPVRYQAOUPSUDO-UHFFFAOYSA-N,,,CHEMBL385178,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N],NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,7.42,GJQPMPFPNINLKP-UHFFFAOYSA-N,3038.0,"These molecules is a sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antiglaucoma drug and an ophthalmology drug. It is a sulfonamide and a dichlorobenzene., This molecule is used in the treatment of glaucoma., This molecule is a Carbonic Anhydrase Inhibitor. The mechanism of action of dichlorphenamide is as a Carbonic Anhydrase Inhibitor.",CHEMBL17,,
+[O][C][C][C][O][C][C][=C][C][NH1+1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][Ring1][S][C][C][Ring1][S][Ring1][=N],OC1CC2OCC=C3C[NH+]4CCC56c7ccccc7N1C5C2C3CC46,7.42,VCIXCZHBYRDAAQ-UHFFFAOYSA-O,,,,OC1CC2OCC=C3C[NH+]4CCC56c7ccccc7N1C5C2C3CC46,
+[C][C][=Branch1][C][=O][C][C][C][Branch1][#Branch2][C][C][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1,7.42,IEQRDAZPCPYZAJ-UHFFFAOYSA-N,,,,CC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1,
+[C][O][C][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][C][=C][S][C][Ring2][Ring1][Branch2][=Ring1][Branch1][C][=Branch1][C][=O][O-1],COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)[O-],7.42,DAYKLWSKQJBGCS-UHFFFAOYSA-M,,,,COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)[O-],
+[O][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12,7.42,DDKGKOOLFLYZDL-UHFFFAOYSA-N,5284648.0,"This molecule is a 7-hydroxyisoflavone that is daidzein substituted by a hydroxy group at position 3'. It has a role as a metabolite, an antineoplastic agent and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It is functionally related to a daidzein.",CHEMBL13486,,4420.0
+[C][C][O][C][C][N][Branch2][Ring2][=Branch2][C][C][Branch1][C][O][C][NH1+1][C][C][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CCOCCN(CC(O)C[NH+]1CCCC2(CCN(c3ncnc4ccccc34)C2)C1)S(=O)(=O)c1c(C)cccc1C,7.42,ABPGHPHYGKUEIO-UHFFFAOYSA-O,,,,CCOCCN(CC(O)C[NH+]1CCCC2(CCN(c3ncnc4ccccc34)C2)C1)S(=O)(=O)c1c(C)cccc1C,
+[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CCCNC(=O)c1ccc(S(N)(=O)=O)cc1,7.42,YWNDDZRHHBUBPB-UHFFFAOYSA-N,,,CHEMBL74090,,41428.0
+[C][N][Branch1][C][C][C][=C][C][N][Branch2][Ring2][=C][C][C][=C][C][=C][Branch2][Ring1][P][C][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring1][P][C][=C][Ring2][Ring1][O][C][=C][Ring2][Ring2][C],CN(C)C1=CCN(Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)C=C1,7.42,XWJRPGOVOQNGOS-UHFFFAOYSA-N,,,,CN(C)C1=CCN(Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)C=C1,
+[C][O][C][=C][C][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring1][#C][O][C][C][=C][Ring2][Ring1][=Branch2],COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,7.42,MYQAUKPBNJWPIE-UHFFFAOYSA-N,11617559.0,"cid is 11617559,compound_name is 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,cid_paras is 11617559,Molecular_Weight is 366.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 366.16919058,Monoisotopic_Mass is 366.16919058,Topological_Polar_Surface_Area is 106,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 433,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL261849,,162593.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][=N],Cc1ccccc1C(CC(=O)[O-])NC(=O)c1cc(O)n(-c2ccccc2F)n1,7.42,IEDAIKJCQCZLIQ-UHFFFAOYSA-M,,,,Cc1ccccc1C(CC(=O)[O-])NC(=O)c1cc(O)n(-c2ccccc2F)n1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1],NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1,7.42,DYZNHQCKJOEZRJ-UHFFFAOYSA-N,,,CHEMBL2170596,,365335.0
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Branch1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][N][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring2][=Branch1],CCN(CC)C(=O)Oc1ccc(CC2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1,7.42,IQZAPWUUBMPSLO-UHFFFAOYSA-N,,,,CCN(CC)C(=O)Oc1ccc(CC2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1,
+[C][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][N][C][C][C][O][Ring1][=Branch1],Cc1c(-c2c(C(OC(C)(C)C)C(=O)[O-])n(C)c(=O)c3ccccc23)cc(F)c2c1CCCO2,7.42,LDALHHGVIZRJPA-UHFFFAOYSA-M,,,,Cc1c(-c2c(C(OC(C)(C)C)C(=O)[O-])n(C)c(=O)c3ccccc23)cc(F)c2c1CCCO2,
+[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][Branch1][P][O][C][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][Branch1][C][C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1],COc1ccc(-c2cc(Oc3cc(C)cc(OC)c3)cc(C)n2)cc1,7.42,WAAJEIGWGSZNPQ-UHFFFAOYSA-N,,,CHEMBL2178862,,
+[C][C][Branch1][#C][N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1-c1cccc(F)c1,7.42,OBNLXBLOBJTAKW-UHFFFAOYSA-N,,,,CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1-c1cccc(F)c1,
+[N][C][=Branch1][C][=O][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=O)CCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],7.429999999999999,QQUJSUFWEDZQQY-UHFFFAOYSA-P,,,,NC(=O)CCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Cc1cccs1)NC(B(O)O)c1ccccc1,7.429999999999999,LGJCDEZMANATFA-UHFFFAOYSA-N,5289378.0,This molecule is a solid. This compound belongs to the benzenes and substituted derivatives. These are aromatic compounds containing at least one benzene ring. This medication targets the protein beta-lactamase.,,O=C(Cc1cccs1)NC(B(O)O)c1ccccc1,
+[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2],O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)[nH]n1,7.429999999999999,RIGZCVNCFXYBEG-UHFFFAOYSA-N,449087.0,"This molecule is a solid. This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. The proteins that This molecule targets include cyclin-A2 and cyclin-dependent kinase 2.",CHEMBL115220,,
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1],COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCC[NH+]1CCCC1,7.429999999999999,LGTPGGBSDIEHKM-UHFFFAOYSA-O,,,,COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCC[NH+]1CCCC1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][NH2+1][C][C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][O][C][C][C][Ring1][O][C][=C][Ring2][Ring1][=N],COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]CC2COc2ccc3c(c2)N(CCCO)CCC3)cc1,7.429999999999999,HEFYJBZEIVFECQ-UHFFFAOYSA-O,,,,COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]CC2COc2ccc3c(c2)N(CCCO)CCC3)cc1,
+[O][=C][N][Branch1][Ring1][C][=O][C][C][=C][C][=C][S][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][C][Ring1][Branch2][=C][Ring1][N],O=CN(C=O)Cc1ccc2sc(B(O)O)cc2c1,7.429999999999999,GVTZPLCQJFQOTQ-UHFFFAOYSA-N,,,CHEMBL235073,,150623.0
+[C][C][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][N][C][Branch1][C][C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Branch1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(NC(=O)c1cc(C(=O)NC(COc2cc(F)cc(F)c2)C(O)CC(=O)NC(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)C(C)C)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,7.429999999999999,XYKCBRCSBVZGIL-UHFFFAOYSA-L,,,,CC(NC(=O)c1cc(C(=O)NC(COc2cc(F)cc(F)c2)C(O)CC(=O)NC(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)C(C)C)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][Branch1][N][C][C][O][=N][Ring1][O][C][=C][Ring2][Ring1][C],NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1,7.429999999999999,QZIFPRRIFLBFHT-UHFFFAOYSA-N,,,CHEMBL1738787,,322895.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring2][Ring1][C][C][Branch1][C][F][=C][Ring2][Ring2][Ring1],O=C([O-])c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1,7.429999999999999,DGVNGMXASUNRAO-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1,
+[C][O][C][C][C][C][C][Branch1][C][O][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][#C],COCCCCC(O)(c1ccccc1-c1ccccc1)C1CCCN(C(=O)C2CC([NH3+])C(O)C2)C1,7.429999999999999,GBAKDRIJFSDCNN-UHFFFAOYSA-O,,,,COCCCCC(O)(c1ccccc1-c1ccccc1)C1CCCN(C(=O)C2CC([NH3+])C(O)C2)C1,
+[C][C][O][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][C][Branch1][C][N][=C][Ring1][P][C][#N],CCOc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N,7.429999999999999,JUNWGTQNFTURHK-UHFFFAOYSA-N,,,CHEMBL2089254,,358815.0
+[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=N][N][Branch2][Branch1][N][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][I][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring2][=Branch2][Cl],CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl,7.429999999999999,DKJBPPVETUSFTM-UHFFFAOYSA-N,,,CHEMBL2031018,,351957.0
+[C][O][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch2],COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CC[NH2+]CC2,7.429999999999999,GMZCYCKIXQZORP-UHFFFAOYSA-O,,,,COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CC[NH2+]CC2,
+[C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][P][N][C][=C][Branch2][Ring1][C][C][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][C][NH1+1][Branch1][C][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring1][#Branch1],CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CC[NH+](C)C3)cc2c1C(=O)NCC2,7.429999999999999,SAYWXJCRCITRBW-UHFFFAOYSA-O,,,,CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CC[NH+](C)C3)cc2c1C(=O)NCC2,
+[C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][C][N][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][#C][C][C][C][C][C][Ring1][Branch1],CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1,7.429999999999999,XQVVPGYIWAGRNI-UHFFFAOYSA-O,,,,CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],7.429999999999999,HNMNAJMBXWVLNL-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],
+[C][NH1+1][Branch1][C][C][C][C][=C][NH1][C][=C][Branch1][Branch1][C][C][C][O][C][=C][C][=C][Ring1][=N][Ring1][#Branch2],C[NH+](C)Cc1c[nH]c2c(CCCO)cccc12,7.429999999999999,KKQDXWHOFSMCSA-UHFFFAOYSA-O,,,,C[NH+](C)Cc1c[nH]c2c(CCCO)cccc12,
+[O][=C][Branch1][C][O-1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][C],O=C([O-])C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1,7.44,ULOTXPTWJAUGGE-UHFFFAOYSA-M,,,,O=C([O-])C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1,
+[C][C][Branch1][C][C][O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Ring1][#Branch1][C][O][C][Ring1][O][Branch1][O][C][O][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring2][Ring1][Branch1],CC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(N)(=O)=O)O1,7.44,GGOAQSGCBDRTHT-UHFFFAOYSA-N,10522579.0,"cid is 10522579,compound_name is [(1R,2R,6S,9R)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate,cid_paras is 10522579,Molecular_Weight is 361.4,XLogP3 is -1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 3,Exact_Mass is 361.01373802,Monoisotopic_Mass is 361.01373802,Topological_Polar_Surface_Area is 166,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 662,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(N)(=O)=O)O1,
+[C][C][=Branch1][C][=N][N][C][C][C][Branch2][Ring2][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][C][C][Ring2][Ring2][C],CC(=N)N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1,7.44,DZLGSWPXZYDHBD-UHFFFAOYSA-O,,,,CC(=N)N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1,7.44,MIDRZAUOYQDRRT-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][=C][C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][C][C][C][Branch1][C][O][C][NH1+1][Ring1][=Branch1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)C3C3CC(O)C[NH+]32)cc1,7.44,CETLUACQMGBMFH-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)C3C3CC(O)C[NH+]32)cc1,
+[O][=C][Branch2][Ring2][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N],O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1,7.44,SWGIDRBGIJDBQO-UHFFFAOYSA-N,,,CHEMBL371861,,123787.0
+[C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][=Branch1][#Branch1][O][C][C][C][C][C][=C][C][=N+1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][N+1][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][Ru+7][Ring1][N][Branch2][Ring1][Ring1][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Ring1][=N][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Ring2][Ring1][=Branch2][=C][Ring2][Branch1][C],CN(C)c1cccc(OCCCCc2cc[n+]3c4c2ccc2ccc[n+](c24)[Ru+7]324([n+]3ccccc3-c3cccc[n+]32)[n+]2ccccc2-c2cccc[n+]24)c1,7.44,XMLZXNABXZVWEW-UHFFFAOYSA-N,,,,CN(C)c1cccc(OCCCCc2cc[n+]3c4c2ccc2ccc[n+](c24)[Ru+7]324([n+]3ccccc3-c3cccc[n+]32)[n+]2ccccc2-c2cccc[n+]24)c1,
+[C][S][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],CSC1C([NH3+])C(O)C(O)C1O,7.44,BLOFGONIVNXZME-UHFFFAOYSA-O,21668368.0,"cid is 21668368,compound_name is [(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylsulfanylcyclopentyl]azanium,cid_paras is 21668368,Molecular_Weight is 180.25,XLogP3 is -2.0,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 180.06943948,Monoisotopic_Mass is 180.06943948,Topological_Polar_Surface_Area is 114,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 1,Complexity is 146.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CSC1C([NH3+])C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,7.44,PBLNJFVQMUMOJY-UHFFFAOYSA-N,,,,CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][=Branch1][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][=Ring1][=N][Br][=C][Ring2][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][=C],CC1(C)CC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC(C)(C)C1,7.44,OSQARHVGUZHHGT-UHFFFAOYSA-L,,,,CC1(C)CC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC(C)(C)C1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring2][#Branch2],NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1,7.44,SSQKDDJMCKLBOH-UHFFFAOYSA-O,,,,NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1,
+[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,7.44,AUNGANRZJHBGPY-UHFFFAOYSA-N,1072.0,"This molecule is a natural product found in Syzygium, Eremothecium gossypii, and Aspergillus unilateralis with data available.",CHEMBL511565,,180003.0
+[C][C][=Branch1][C][=O][N][C][NH2+1][C][Branch1][C][C][CH0][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][=C][Ring1][=C][S][Ring2][Ring1][Ring2],CC(=O)NC1[NH2+]C(C)[C](c2ccc(Cl)c(S(=O)(=O)NCCO)c2)S1,7.44,ZLQYNSUTCODRDY-UHFFFAOYSA-O,,,,CC(=O)NC1[NH2+]C(C)[C](c2ccc(Cl)c(S(=O)(=O)NCCO)c2)S1,
+[C][=C][Branch1][Ring1][C][Se-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],C=C(C[Se-])C(=O)N1CCCC1C(=O)[O-],7.44,YLSOIJMYGUURIT-UHFFFAOYSA-L,,,,C=C(C[Se-])C(=O)N1CCCC1C(=O)[O-],
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1],CS(=O)(=O)n1ccc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21,7.44,RUJFDIZMIAIBPN-UHFFFAOYSA-N,,,,CS(=O)(=O)n1ccc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21,
+[C][S][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],CSC1C([NH3+])C(O)C(O)C1O,7.44,BLOFGONIVNXZME-UHFFFAOYSA-O,21668368.0,"cid is 21668368,compound_name is [(1S,2R,3R,4R,5R)-2,3,4-trihydroxy-5-methylsulfanylcyclopentyl]azanium,cid_paras is 21668368,Molecular_Weight is 180.25,XLogP3 is -2.0,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 180.06943948,Monoisotopic_Mass is 180.06943948,Topological_Polar_Surface_Area is 114,""Unit"":""Ų"",Heavy_Atom_Count is 11,Formal_Charge is 1,Complexity is 146.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CSC1C([NH3+])C(O)C(O)C1O,
+[C][C][=C][N][Branch2][Branch1][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][Ring2][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][P][C][=N][Ring2][Ring2][=Branch1],Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,7.44,HHZIURLSWUIHRB-UHFFFAOYSA-N,644241.0,This molecule is a selective tyrosine kinase receptor inhibitor used in the therapy of chronic myelogenous leukemia. This molecule therapy is associated with transient elevations in serum aminotransferase levels and rare instances of clinically apparent acute liver injury.,CHEMBL255863,,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][O][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,7.44,STHPQGXNJNWHMZ-UHFFFAOYSA-M,,,,CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],CC(C)(C)CC1[NH2+]C(C(N)=O)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12,7.44,WEIZOSMFIYTLEC-UHFFFAOYSA-O,,,,CC(C)(C)CC1[NH2+]C(C(N)=O)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,7.44,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+NS(=O)(=O)c1ccc(-n2nncc2C2=C3C4=C5C2[Fe+10]3452678C3=C2C6C7=C38)cc1,NS(=O)(=O)c1ccc(-n2nncc2C2=C3C4=C5C2[Fe+10]3452678C3=C2C6C7=C38)cc1,7.44,BWNRJWXUUWUHMV-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(-n2nncc2C2=C3C4=C5C2[Fe+10]3452678C3=C2C6C7=C38)cc1,
+[O][C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][=N],OC[N+]1CCC2(CC1)OCc1cc(Br)ccc1O2,7.44,XIUSSKGYMSQYSA-UHFFFAOYSA-N,,,,OC[N+]1CCC2(CC1)OCc1cc(Br)ccc1O2,
+[C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=N][C][Branch1][Ring1][C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][NH1][Ring1][#Branch2],CCCOc1ccc(S(=O)(=O)N2CC[N+](C)CC2)cc1-c1nc(CC)c(Cl)c(=O)[nH]1,7.44,KUMNJCLRVSEZRW-UHFFFAOYSA-N,,,,CCCOc1ccc(S(=O)(=O)N2CC[N+](C)CC2)cc1-c1nc(CC)c(Cl)c(=O)[nH]1,
+[O][=C][Branch1][Branch1][N][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#C][O][C][=C][C][=C][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][P][N][C][C][Ring2][Ring1][=N],O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1,7.44,QHUDPFOODLMGQO-UHFFFAOYSA-N,,,CHEMBL2348417,,382100.0
+[O][=C][Branch2][Ring1][#C][N][C][C][Branch2][Ring1][C][CH0][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][O][C][C][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][=C][Ring1][#C],O=C(NCC1([C]2NC(c3ccccc3)=CS2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1,7.44,SLTSEHOOZKBNOQ-UHFFFAOYSA-N,,,,O=C(NCC1([C]2NC(c3ccccc3)=CS2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1,
+[O][C][C][=C][N][Branch2][Ring2][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C][N][=N][Ring2][Ring1][=Branch2],OCc1cn(CCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)nn1,7.44,BCFCTVRYNLVCND-UHFFFAOYSA-N,,,,OCc1cn(CCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)nn1,
+[C][O][C][=Branch1][C][=O][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][#Branch2][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],COC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21,7.44,GGRCIHACOIMRKY-UHFFFAOYSA-N,90659849.0,"This molecule is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. It is a member of monochlorobenzenes, a thienotriazolodiazepine and a methyl ester. It is an enantiomer of a MS-417.",,COC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch2][Ring1][Ring2][C][=N][N][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring2][Ring1][P],CC(C)NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12,7.44,QROQIIGDSDRLDZ-UHFFFAOYSA-N,,,CHEMBL2348852,,382294.0
+[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][C][NH2+1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring1][S],CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2,7.44,QPAQZVPVDCXNCF-UHFFFAOYSA-O,,,,CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2,
+[C][C][NH2+1][C][C][N][Branch1][=Branch1][C][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring2][Ring1][Ring2],CC[NH2+]C1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,7.44,HCRKCZRJWPKOAR-UHFFFAOYSA-O,,,,CC[NH2+]C1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,
+[C][C][=N][C][Branch2][Ring2][N][N][C][NH1][N][=C][C][=Ring1][Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][Branch1][C][C][C][=C][S][C][=C][C][Ring1][Branch1][=N][Ring2][Ring2][C],Cc1nc(Nc2[nH]nc3c2CN(C(=O)NC(C[NH+](C)C)c2ccccc2)C3(C)C)c2sccc2n1,7.44,AYCPARAPKDAOEN-UHFFFAOYSA-O,,,,Cc1nc(Nc2[nH]nc3c2CN(C(=O)NC(C[NH+](C)C)c2ccccc2)C3(C)C)c2sccc2n1,
+[C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][C][C][O][C][=C][Ring2][Ring2][Branch2],COc1ccc(CC(NC(=O)C(C)NC(=O)C[NH+]2CCOCC2)C(=O)NC(CC2CCCCC2)C(O)C(C)CO)cc1,7.44,LBIMEDLFTAENDV-UHFFFAOYSA-O,,,,COc1ccc(CC(NC(=O)C(C)NC(=O)C[NH+]2CCOCC2)C(=O)NC(CC2CCCCC2)C(O)C(C)CO)cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][S][Ring1][#Branch1],O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,7.45,YKGGGCXBWXHKIZ-UHFFFAOYSA-M,,,,O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,
+[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,7.45,AUNGANRZJHBGPY-UHFFFAOYSA-N,1072.0,"This molecule is a natural product found in Syzygium, Eremothecium gossypii, and Aspergillus unilateralis with data available.",CHEMBL511565,,180003.0
+[C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][NH1+1][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][C][#C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Ring1][Branch2][C],Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C,7.45,GOLRXYBFRBKBAG-UHFFFAOYSA-P,,,,Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C,
+[C][C][C][C][C][Branch1][Branch2][C][N][Branch1][C][O][C][=O][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][C],CCCCC(CN(O)C=O)C(=O)C(NC(=O)Nc1ccccc1F)C(C)C,7.45,OWFALUNDSZEADU-UHFFFAOYSA-N,,,,CCCCC(CN(O)C=O)C(=O)C(NC(=O)Nc1ccccc1F)C(C)C,
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,7.45,PBLNJFVQMUMOJY-UHFFFAOYSA-N,,,,CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[O][=C][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring1][=N][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],O=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=C1Nc2ccccc2C1=O,7.46,IHBOEHLUIBMBMY-UHFFFAOYSA-M,,,,O=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=C1Nc2ccccc2C1=O,
+[C][C][Branch1][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)C,7.46,MIWONYSFQUMCFJ-UHFFFAOYSA-R,,,,CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)C,
+[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Cc1cccs1)NC(B(O)O)c1ccccc1,7.46,LGJCDEZMANATFA-UHFFFAOYSA-N,5289378.0,This molecule is a solid. This compound belongs to the benzenes and substituted derivatives. These are aromatic compounds containing at least one benzene ring. This medication targets the protein beta-lactamase.,,O=C(Cc1cccs1)NC(B(O)O)c1ccccc1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][C][=C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=C][Ring1][P],NC(=[NH2+])c1ccc2cccc(Nc3ncccn3)c2c1,7.46,GRQLDCHTDNYVQI-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2cccc(Nc3ncccn3)c2c1,
+[O][=S][=Branch1][C][=O][Branch1][N][N][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][Branch1][Ring1][C][F][C][Ring1][=Branch2],O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)C[NH2+]C(CF)C2,7.46,BBUDQLKRZPRPFD-UHFFFAOYSA-O,,,,O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)C[NH2+]C(CF)C2,
+[N][#C][C][C][=N][N][C][=Ring1][Branch1][N][=C][Branch1][C][Cl][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O],N#Cc1cnn2c1N=C(Cl)C(Cc1ccccc1)C2=O,7.46,RFVZFVXKEDZIQT-UHFFFAOYSA-N,,,,N#Cc1cnn2c1N=C(Cl)C(Cc1ccccc1)C2=O,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][#Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][Ring2][O][=Branch2][=O],CCC(C)C1NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)C(C)CC)CCC(=O)NCCCCC(C(=O)NC(Cc2ccccc2)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C)C(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)CNC1=O,7.46,AXCMVYPXVHHUSL-UHFFFAOYSA-M,,,,CCC(C)C1NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)C(C)CC)CCC(=O)NCCCCC(C(=O)NC(Cc2ccccc2)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C)C(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)CNC1=O,
+[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][=C][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][C][F][=C][Ring1][P],O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1,7.46,BMPOCDJEXAXXEZ-UHFFFAOYSA-N,11560856.0,"cid is 11560856,compound_name is 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide,cid_paras is 11560856,Molecular_Weight is 422.4,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 422.11904671,Monoisotopic_Mass is 422.11904671,Topological_Polar_Surface_Area is 96.1,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 632,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL503090,,
+[C][S][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][Ring2][=Branch2][Branch1][=O],CSCCC1NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC1=O,7.46,IGCLQHYRDWNMGE-UHFFFAOYSA-K,,,,CSCCC1NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC1=O,
+[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][C][=Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2],COc1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1,7.46,XBMULXNXJLWLLD-UHFFFAOYSA-N,,,CHEMBL1235237,,
+[C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][S][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][#C][O][C][O][Ring2][Ring1][#C],CC=COC1(C(=O)[O-])CC(O)C(O)C(C(COC2(C(=O)[O-])CC(O)C(O)C(C(O)CO)O2)OC)O1,7.46,CGHKVZCSMVPHBZ-UHFFFAOYSA-L,,,,CC=COC1(C(=O)[O-])CC(O)C(O)C(C(COC2(C(=O)[O-])CC(O)C(O)C(C(O)CO)O2)OC)O1,
+[C][O][C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][Branch1][#C][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch1][C][C][N][Branch1][C][C][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2],COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1,7.46,OWJLLMXRMBEWIM-UHFFFAOYSA-N,,,CHEMBL606919,,208013.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][C][C][=C][N][=C][C][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Ring1][=C][N][=Ring1][P][=C][Ring2][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][NH1+1][Ring2][Ring2][Ring1][O],CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)[NH+]1O,7.46,WZEJOLDIQBJKQR-UHFFFAOYSA-O,,,,CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)[NH+]1O,
+[C][C][=N][N][=C][N][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Ring1][=Branch2][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],Cc1nnc2nc3ccc([N+](=O)[O-])cc3c(-c3ccccc3Cl)nc1-2,7.46,NKUOWCWVEBHJCR-UHFFFAOYSA-N,,,,Cc1nnc2nc3ccc([N+](=O)[O-])cc3c(-c3ccccc3Cl)nc1-2,
+[C][C][NH1][N][=C][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][C][=Ring1][P][C][=Branch1][C][=O][N][C][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1],Cc1[nH]nc(-c2nc3cc(C(C)C)ccc3[nH]2)c1C(=O)NC1CC[N+](C)CC1,7.46,DRKLQTFZTSGOEW-UHFFFAOYSA-N,,,,Cc1[nH]nc(-c2nc3cc(C(C)C)ccc3[nH]2)c1C(=O)NC1CC[N+](C)CC1,
+[C][C][C][C][C][C][C][C][C][C][C][#C][C][O][C][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O],CCCCCCCCCCC#CCOCc1ccc(CCC(=O)[O-])cc1,7.46,RYRHYCDBTFUGMI-UHFFFAOYSA-M,,,,CCCCCCCCCCC#CCOCc1ccc(CCC(=O)[O-])cc1,
+[C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][N][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][#C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][O],CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc21,7.46,WMUOCKJUZCEMCY-UHFFFAOYSA-N,,,CHEMBL1940244,,342717.0
+[C][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1,7.46,FTZGWEAUHOMNIG-UHFFFAOYSA-N,,,,CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2],O=C([O-])CCCCC1SCC2NC(=O)NC21,7.46,YBJHBAHKTGYVGT-UHFFFAOYSA-M,,,,O=C([O-])CCCCC1SCC2NC(=O)NC21,
+[O][=C][Branch2][Ring2][C][N][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch2][=O][=C][C][=C][Ring2][Ring1][Ring1][F][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F)c1ccccc1,7.46,ATBLOTYVKHVLPU-UHFFFAOYSA-N,,,CHEMBL2177219,,366295.0
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring1][P][=O],Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O,7.46,BLSPWFIREKMTOA-UHFFFAOYSA-O,,,,Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O,
+[C][=C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch2][Ring2][P][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Ring2][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C],C=CCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2cccs2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccc(CC=C)cc1)C(C)C,7.46,IBNVZQRVRDNWIL-UHFFFAOYSA-O,,,,C=CCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2cccs2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccc(CC=C)cc1)C(C)C,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][N][=C][N][Ring1][#Branch2][C][C][Ring2][Ring1][C],COc1cc2c(cc1OC)-c1c(-c3cncs3)ncn1CC2,7.46,GFIAXSKRRKHJBD-UHFFFAOYSA-N,,,CHEMBL2017087,,349235.0
+[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][N][O][C][Branch1][C][C][=C][Ring1][=N][C][=C][C][=C][Branch1][#C][O][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#C],CCC(CC)(c1ccc(OCC(=O)NO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1,7.46,HLEDBIQBAUIWNJ-UHFFFAOYSA-N,,,CHEMBL5197918,,720744.0
+[C][C][C][Branch1][Ring1][C][C][N][C][=N][C][=N][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][Ring1][N],CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12,7.46,TVJPHOZGPOLRKC-UHFFFAOYSA-N,,,CHEMBL3601554,,446043.0
+[C][C][#C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][C][N][Ring1][S][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O],CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cc1,7.46,AZCZVIWSFGSHOZ-UHFFFAOYSA-N,,,,CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cc1,
+[C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][O][=C][Ring1][#C],COc1ccc2cc(C(C)C(=O)[O-])ccc2c1,7.46,CMWTZPSULFXXJA-UHFFFAOYSA-M,,,,COc1ccc2cc(C(C)C(=O)[O-])ccc2c1,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=C][C][N][=C][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][NH1][C][=Ring1][=C][C][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1],[NH2+]=c1[nH]c(=O)c2cc3nc(NCC[NH+]4CCOCC4)[nH]c3cc2[nH]1,7.46,JUHXOBNFTFUPKQ-UHFFFAOYSA-P,,,,[NH2+]=c1[nH]c(=O)c2cc3nc(NCC[NH+]4CCOCC4)[nH]c3cc2[nH]1,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=C][C][N][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][NH1][C][=Ring1][=C][C][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1],[NH2+]=c1[nH]c(=O)c2cc3nc(NCC[NH+]4CCCCC4)[nH]c3cc2[nH]1,7.46,BIGVTSCIEIRKFZ-UHFFFAOYSA-P,,,,[NH2+]=c1[nH]c(=O)c2cc3nc(NCC[NH+]4CCCCC4)[nH]c3cc2[nH]1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][S][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCSC(CC(=O)[O-])C(=O)[O-],7.47,VKVCLXDFOQQABP-UHFFFAOYSA-M,,,,NC(=[NH2+])NCCSC(CC(=O)[O-])C(=O)[O-],
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][N][=O][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1,7.47,YBKLJTXDSBEVRV-UHFFFAOYSA-N,,,CHEMBL101801,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][C],CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1,7.47,NYQLXXDGJNYPPH-UHFFFAOYSA-O,,,,CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1,
+[C][C][C][Branch1][C][C][C][Branch2][=C][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCSC)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-],7.47,XMQRUVWVKNKTDM-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCSC)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][=C][S][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][Ring2][Ring1][=C],CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCC[NH+](C)C)cs4)cc3c21,7.47,QWFFPYQWUWLDBV-UHFFFAOYSA-O,,,,CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCC[NH+](C)C)cs4)cc3c21,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][C][=C][Branch1][=Branch1][C][Ring2][Ring1][Branch1][=O][C][C][C][C][Ring1][Branch2],COc1ccccc1-n1c(SCC(=O)Nc2ccc3nccnc3c2)nc2c(c1=O)CCCC2,7.47,AXVDURNCPXUGDZ-UHFFFAOYSA-N,,,CHEMBL1213169,,226791.0
+[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][N+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCN(C)C(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(C[N+]2CCCCC2)cc1)c1ccccc1,7.47,WNULNYQUFSTSKH-UHFFFAOYSA-N,,,,CCN(C)C(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(C[N+]2CCCCC2)cc1)c1ccccc1,
+[C][C][C][=Branch1][C][=O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],CC1C(=O)C=CC=C1C(=O)NC(CSc1ccccc1)C(O)C[N+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,7.47,VBXWVTCSGVTMKO-UHFFFAOYSA-N,,,,CC1C(=O)C=CC=C1C(=O)NC(CSc1ccccc1)C(O)C[N+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,
+[C][C][=C][C][=C][C][Branch2][Branch1][=Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][=C][Ring2][Ring2][Branch1],Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1,7.47,ZKESOLNZMJUNTF-UHFFFAOYSA-N,,,CHEMBL497033,,185074.0
+[C][C][=N][N][=C][Branch2][Ring1][S][C][=C][C][=C][O][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O][C][=C][Ring1][=Branch2][C][Ring1][=C][=C][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1],Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)O)cc4)c3c2)o1,7.47,GILWMAQAYRWNGL-UHFFFAOYSA-N,,,,Cc1nnc(-c2ccc3occ(-c4ccc([S+](C)O)cc4)c3c2)o1,
+[O][=C][Branch2][Ring1][#C][N][C][C][=C][C][O][C][Branch1][=C][N][C][=N][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][O][C][Ring1][#C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][C][O][=C][Ring1][#Branch2][O],O=C(NCC=CC1OC(n2cnc3cncnc32)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,7.47,CNQHTUXYFHTEGE-UHFFFAOYSA-N,,,,O=C(NCC=CC1OC(n2cnc3cncnc32)C(O)C1O)c1cc([N+](=O)[O-])cc(O)c1O,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][C][C][Branch1][C][O][C][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring2][Ring1][C][Branch1][C][C][C],CC(C)CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C,7.47,NUOROLSRIMMSEX-UHFFFAOYSA-N,,,,CC(C)CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C,
+[C][C][Branch2][Ring2][Ring1][C][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring1][P][N+1][=Branch1][C][=O][C][Branch1][C][N][=O],CC(C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)[N+](=O)C(N)=O,7.47,KEQOFXRKWIOWKA-UHFFFAOYSA-O,,,,CC(C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)[N+](=O)C(N)=O,
+[NH3+1][C][C][C][C][C][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1],[NH3+]CCCCCC(CS)C(=O)[O-],7.47,OWVFNXQLXNWAHW-UHFFFAOYSA-N,,,CHEMBL2164453,,364544.0
+[C][C][=Branch1][C][=O][N][C][=C][N][C][=C][Branch1][=N][C][=C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][C][Ring1][=C][=N][Ring1][P],CC(=O)Nc1cn2cc(C=C3SC(=O)NC3=O)ccc2n1,7.47,CCECKHDWHUIQQG-UHFFFAOYSA-N,,,,CC(=O)Nc1cn2cc(C=C3SC(=O)NC3=O)ccc2n1,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=N][C][=C][Ring1][Branch1][C][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][S][S][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N][C][Ring2][#Branch1][C][=O],CCC(C)C1NC(=O)C2CCCN2C(=O)C(C)n2nncc2C(C(C)CC)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)O)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])CSSCC(C(=O)NC(Cc2ccccc2)C(=O)[O-])NC1=O,7.47,AVOCQGNLHAPYNL-UHFFFAOYSA-P,,,,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C)n2nncc2C(C(C)CC)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)O)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])CSSCC(C(=O)NC(Cc2ccccc2)C(=O)[O-])NC1=O,
+[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][N],COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1,7.48,AINJYWXKBKRQSX-UHFFFAOYSA-N,,,CHEMBL70176,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(N)=O,7.48,SSPOMXWWHDMCTH-UHFFFAOYSA-O,,,,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(N)=O,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][=N][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,7.48,CBVCZFGXHXORBI-UHFFFAOYSA-P,,,,CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[C][C][Branch1][C][C][=C][C][NH1+1][C][C][=C][C][Branch1][C][Cl][=C][C][NH1][C][=Branch1][C][=S][N][Branch1][=Branch1][C][Ring1][O][=Ring1][=Branch1][C][C][Ring1][#C][C],CC(C)=CC[NH+]1Cc2cc(Cl)cc3[nH]c(=S)n(c23)CC1C,7.48,RCSLUNOLLUVOOG-UHFFFAOYSA-O,,,,CC(C)=CC[NH+]1Cc2cc(Cl)cc3[nH]c(=S)n(c23)CC1C,
+[C][C][Branch1][C][C][=C][C][NH1+1][C][C][=C][C][Branch1][C][Cl][=C][C][NH1][C][=Branch1][C][=S][N][Branch1][=Branch1][C][Ring1][O][=Ring1][=Branch1][C][C][Ring1][#C][C],CC(C)=CC[NH+]1Cc2cc(Cl)cc3[nH]c(=S)n(c23)CC1C,7.48,RCSLUNOLLUVOOG-UHFFFAOYSA-O,,,,CC(C)=CC[NH+]1Cc2cc(Cl)cc3[nH]c(=S)n(c23)CC1C,
+[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1],COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,7.48,VJXSSYDSOJBUAV-UHFFFAOYSA-N,54369.0,"This molecule has been used in trials studying the treatment of Bladder Cancer, Urethral Cancer, and Transitional Cell Cancer of the Renal Pelvis and Ureter.",CHEMBL7492,,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][P][Ring1][=N],NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12,7.48,FLYGLPYJEQPCFY-UHFFFAOYSA-N,,,,NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Ring1][#C][C],CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C,7.48,MSYGAHOHLUJIKV-UHFFFAOYSA-N,,,CHEMBL1230564,,
+[C][C][N][C][=Branch1][C][=O][C][C][S][S][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][#Branch2][C][S][S][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][Ring2][Branch1][=Branch1][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][Ring2][#Branch1][=Branch1],CC1NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc3c[nH]c4ccccc34)NC1=O)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N2,7.48,AIKMSOHWSGWCNX-UHFFFAOYSA-P,,,,CC1NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc3c[nH]c4ccccc34)NC1=O)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N2,
+[C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],CC(=O)NC(C)C(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F,7.48,SQOYURLVDZJWFJ-UHFFFAOYSA-N,15947280.0,"cid is 15947280,compound_name is N~2~-Acetyl-N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{(2-Thienylmethyl)[(2,4,5-Trifluorophenyl)sulfonyl]amino}propyl]-L-Alaninamide,cid_paras is 15947280,Molecular_Weight is 583.6,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 12,Exact_Mass is 583.14224784,Monoisotopic_Mass is 583.14224784,Topological_Polar_Surface_Area is 152,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 919,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC(C)C(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO,7.48,ARAIBEBZBOPLMB-UHFFFAOYSA-N,,,,CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][N][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][Ring2],CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1,7.48,BNTVCVCCNARYIP-UHFFFAOYSA-O,,,,CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1,
+[C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][N][Ring1][=C],CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2,7.48,QTWZICCBKBYHDM-UHFFFAOYSA-N,164695.0,"This molecule is a member of the class of phenothiazines that is 10H-phenothiazine in which the ring hydrogens at positions 3 and 7 have been replaced by dimethylamino groups. It has a role as a fluorochrome, a bacterial xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a member of phenothiazines, an aromatic amine and a tertiary amino compound.",CHEMBL549963,,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][=N][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][N],COc1ccc(CN=Nc2n[nH]c(C)c2C(=O)Nc2cccc(NC(C)=O)c2)cc1,7.48,PLAGCYBJLKFVMG-UHFFFAOYSA-N,,,,COc1ccc(CN=Nc2n[nH]c(C)c2C(=O)Nc2cccc(NC(C)=O)c2)cc1,
+[C][C][C][#C][C][O][C][=C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][S][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][C][C][C][Ring1][=Branch1],CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)[O-])c2c1CCCC2,7.48,SIHDSSYICQEWRS-UHFFFAOYSA-M,,,,CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)[O-])c2c1CCCC2,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N+1][Branch2][Ring2][Branch2][C][C][=C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][=N],CS(=O)(=O)N1CC[N+](Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1,7.48,OYHGNLKRGNOBKV-UHFFFAOYSA-N,,,,CS(=O)(=O)N1CC[N+](Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][Ring1][N],NC(=O)c1cccc2c1C(=O)N(C1CC[NH2+]CC1)C2,7.48,KISOFIKBJFDVKM-UHFFFAOYSA-O,,,,NC(=O)c1cccc2c1C(=O)N(C1CC[NH2+]CC1)C2,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)[O-],7.48,WMEXWDVYWGDRGQ-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)[O-],
+[NH3+1][C][Branch2][Ring1][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][Ring1][=C][C][=Branch1][C][=O][O-1],[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)C(O)C2O1)C(=O)[O-],7.48,NRTJEXLNSCGBJU-UHFFFAOYSA-M,,,,[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)C(O)C2O1)C(=O)[O-],
+[C][=C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],7.48,VLSMHEGGTFMBBZ-UHFFFAOYSA-M,,,,C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[C][C][=C][Branch1][C][Cl][C][=C][C][C][Branch2][Ring1][=C][C][=C][N][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][#C][=O][=C][NH1][C][Ring2][Ring1][O][=Ring2][Ring1][=Branch1],Cc1c(Cl)ccc2c(C=C3NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)c[nH]c12,7.48,OEXMEVPQEPHTAQ-UHFFFAOYSA-N,,,,Cc1c(Cl)ccc2c(C=C3NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)c[nH]c12,
+[C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][=N][NH1][C][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring2][Ring1][Branch2],C1=C(c2c[nH]c3ccccc23)CCN(c2ncnc3n[nH]cc23)C1,7.48,QOXYIHCPHZOWJH-UHFFFAOYSA-N,,,,C1=C(c2c[nH]c3ccccc23)CCN(c2ncnc3n[nH]cc23)C1,
+[O][=C][Branch2][Ring2][=C][C][C][C][Branch2][Ring1][Branch1][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][N][C][N][Ring1][P][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],O=C(C1CC(n2cc(-c3ccc(F)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1,7.48,LGXNBGWSOROIQH-UHFFFAOYSA-N,,,,O=C(C1CC(n2cc(-c3ccc(F)cc3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1,
+[C][N][C][=Branch1][C][=O][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],Cn1c(=O)c(C(=O)NCC(=O)[O-])c(O)c2ccccc21,7.48,UMQOTZCXVAMZNY-UHFFFAOYSA-M,,,,Cn1c(=O)c(C(=O)NCC(=O)[O-])c(O)c2ccccc21,
+[C][=C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],7.48,VLSMHEGGTFMBBZ-UHFFFAOYSA-M,,,,C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=N][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][Ring1][N][=Ring1][Branch2][C][C][Ring2][Ring1][C],CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1,7.48,NSPKBHVNVJWICU-UHFFFAOYSA-N,,,CHEMBL2332055,,378808.0
+[C][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][NH2+1][C][C][Branch1][C][NH3+1][C][Branch1][C][N][=O][N][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][S+1][Branch1][C][C][C][=C][S][Ring1][=C][=C][S][Ring2][Ring1][Ring1][C][Branch1][C][C][O][C][Branch2][Ring2][=N][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Ring1][=N][O][C][=C][N][=C][NH1][Ring1][Branch1],Cc1c(N)nc(C(CC(N)=O)[NH2+]CC([NH3+])C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1,7.49,OYVAGSVQBOHSSS-UHFFFAOYSA-Q,,,,Cc1c(N)nc(C(CC(N)=O)[NH2+]CC([NH3+])C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1,
+[C][C][NH1][C][=C][C][=C][C][=N+1][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch1],Cc1[nH]c2cccc[n+]2c1-c1ccnc(Nc2ccc(OCC(O)C[NH+](C)C)cc2)n1,7.49,VCPXSBULBDYRLT-UHFFFAOYSA-P,,,,Cc1[nH]c2cccc[n+]2c1-c1ccnc(Nc2ccc(OCC(O)C[NH+](C)C)cc2)n1,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][S][S][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][O][C][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][Ring2][=Branch1][=C][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Branch2][Branch1],CC(C)CC1NC(=O)C(C)NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(=O)O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CCCC[NH3+])NC(=O)C3CCCN3C(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC1=O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N2,7.49,FEBNKZCMOYWVDL-UHFFFAOYSA-P,,,,CC(C)CC1NC(=O)C(C)NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(=O)O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CCCC[NH3+])NC(=O)C3CCCN3C(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC1=O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N2,
+[C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][=Branch1][#Branch1][O][C][C][C][C][C][=C][C][=N+1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][N+1][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][Ru+7][Ring1][N][Branch2][Ring1][Ring1][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Ring1][=N][N+1][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Ring2][Ring1][=Branch2][=C][Ring2][Branch1][C],CN(C)c1cccc(OCCCCc2cc[n+]3c4c2ccc2ccc[n+](c24)[Ru+7]324([n+]3ccccc3-c3cccc[n+]32)[n+]2ccccc2-c2cccc[n+]24)c1,7.49,XMLZXNABXZVWEW-UHFFFAOYSA-N,,,,CN(C)c1cccc(OCCCCc2cc[n+]3c4c2ccc2ccc[n+](c24)[Ru+7]324([n+]3ccccc3-c3cccc[n+]32)[n+]2ccccc2-c2cccc[n+]24)c1,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],CC(C)CCn1c(=O)c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2ccccc21,7.49,MQFPIRFODWNQIO-UHFFFAOYSA-N,,,CHEMBL176058,,
+[C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],CC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1,7.49,LIOLGHUQUQDMDF-UHFFFAOYSA-N,9547980.0,"cid is 9547980,compound_name is N-[(1R)-1-[(Benzylsulfonyl)methyl]-2-{[(1S)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide,cid_paras is 9547980,Molecular_Weight is 572.6,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 11,Exact_Mass is 572.19164038,Monoisotopic_Mass is 572.19164038,Topological_Polar_Surface_Area is 134,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 881,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1,
+[C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],CC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1,7.49,LIOLGHUQUQDMDF-UHFFFAOYSA-N,9547980.0,"cid is 9547980,compound_name is N-[(1R)-1-[(Benzylsulfonyl)methyl]-2-{[(1S)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide,cid_paras is 9547980,Molecular_Weight is 572.6,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 11,Exact_Mass is 572.19164038,Monoisotopic_Mass is 572.19164038,Topological_Polar_Surface_Area is 134,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 881,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(CNc1ccc(OC(F)(F)F)cc1)NC(=O)C(CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1,
+[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][B][Branch1][C][O][O],CC(NC(=O)CCCCC([NH3+])C(=O)[O-])B(O)O,7.49,WRPHVLUFPBLWBI-UHFFFAOYSA-N,,,,CC(NC(=O)CCCCC([NH3+])C(=O)[O-])B(O)O,
+[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Ring1][Cl],Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH2+]CC3)c2)cc1Cl,7.49,XMBSZPZJLPTFMV-UHFFFAOYSA-O,,,,Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH2+]CC3)c2)cc1Cl,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][NH3+1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P][=C][Ring2][Ring1][#Branch1],NC(=O)c1cccc(-c2ccc(C([NH3+])Cc3cc(F)ccc3F)cc2)c1,7.49,JYKFWUXBFJJDTP-UHFFFAOYSA-O,,,,NC(=O)c1cccc(-c2ccc(C([NH3+])Cc3cc(F)ccc3F)cc2)c1,
+[C][C][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][Branch1][C][C][C],CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C,7.49,XJLATMLVMSFZBN-UHFFFAOYSA-N,,,CHEMBL67311,,36076.0
+[O][=C][Branch2][Ring1][=C][N][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][S][Ring1][P][C][=C][C][=C][S][Ring1][Branch1],O=C(Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1)c1cccs1,7.49,KWDHWMGDHBBJIA-UHFFFAOYSA-N,,,,O=C(Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1)c1cccs1,
+[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],O=C(CC1CCCC1)Nc1nc2cc(Cl)ccc2o1,7.49,QXFNONNLQZPIAQ-UHFFFAOYSA-N,,,CHEMBL1689794,,
+[N][C][=C][C][Branch2][Ring2][N][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][#Branch1][=C][C][=N][Ring2][Ring1][=C],Nc1cc(Cn2c(C(=O)[O-])c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)ccn1,7.49,CNFSTRPHYZHTGV-UHFFFAOYSA-M,,,,Nc1cc(Cn2c(C(=O)[O-])c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)ccn1,
+[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][C][C][=Branch1][C][=NH2+1][N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][C],COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(=[NH2+])N2)cc1C,7.49,PZSMDBYYYKPYFV-UHFFFAOYSA-O,,,,COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(=[NH2+])N2)cc1C,
+[C][C][Branch2][Ring1][#Branch2][C][=N][C][=C][Branch1][=N][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#C][NH1+1][C][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2],CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[NH+]1CC(c2ncccn2)C1,7.49,HJXAXXUTIBEZHT-UHFFFAOYSA-O,,,,CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[NH+]1CC(c2ncccn2)C1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][C][C][O][C][C][Ring1][=Branch1],Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1,7.49,AUMDBEHGJRZSOO-UHFFFAOYSA-N,53472153.0,"This molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidin-4-amine which is substituted at positions 1 and 3 by tetrahydro-2H-pyran-4-yl and (m-chlorophenoxy)methyl groups, respectively. It is a selective inhibitor of the epsilon isoform of casein kinase 1 (CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of monochlorobenzenes, an aromatic ether and a member of oxanes.",CHEMBL2069623,,356856.0
+[O][C][C][O][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring1][=N][C][C][Ring2][Ring1][C][O],OCC1OC(n2cnc3c(Br)c(Br)c(Br)c(Br)c32)CC1O,7.49,VQNVMWNZONLRRO-UHFFFAOYSA-N,,,CHEMBL5430283,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch2][#Branch1][#Branch1][O][C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][C][Branch1][Ring1][C][O][C][Ring2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch1][N][C][Branch1][C][C][=O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring2][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)(C(=O)[O-])OC1C(O)C(O)CO,7.49,NSWYGIPOSHIRHB-UHFFFAOYSA-M,154700477.0,This molecule is major species at pH 7.3 It is a conjugate base of a beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc.,,CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][C][=C][Branch1][C][C][N][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][=C][Ring1][=N][N][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2],CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)[O-])cc1,7.49,FDVSPBLZPJMXFV-UHFFFAOYSA-M,,,,CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)[O-])cc1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Ring1][Branch1][=O][C][C][Ring2][Ring1][Ring2][C][Branch1][C][O][C][Ring2][Ring1][N][O],Nc1ncnc2c1ncn2C1OC(C(=O)N2CC[NH+](CC(=O)Nc3cccc4c3CNC4=O)CC2)C(O)C1O,7.49,DDFLFKTXUWPNMV-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(C(=O)N2CC[NH+](CC(=O)Nc3cccc4c3CNC4=O)CC2)C(O)C1O,
+[C][C][Branch1][C][C][Branch1][C][NH3+1][C][N][C][=N][C][Branch1][=C][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][=N][C][=C][N][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],CC(C)([NH3+])CNc1nc(-c2ccc3n[nH]cc3c2)nc2cnccc12,7.49,PTOPXBFSXASLNA-UHFFFAOYSA-O,,,,CC(C)([NH3+])CNc1nc(-c2ccc3n[nH]cc3c2)nc2cnccc12,
+[C][C][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][=C][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CCCCN(c1cccc(-c2ccc(SC)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)[O-])c2ccccc12,7.5,XUMLNRUSPQDSIN-UHFFFAOYSA-M,,,,CCCCN(c1cccc(-c2ccc(SC)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)[O-])c2ccccc12,
+[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][N][C][C][C][O][C][C][Ring1][=Branch1][NH3+1][=N][C][=C][Ring1][=C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch2],Cc1ccc(Nc2nc(NC3CCOCC3[NH3+])ncc2C(N)=O)cc1,7.5,KBPYMFSSFLOJPH-UHFFFAOYSA-O,,,,Cc1ccc(Nc2nc(NC3CCOCC3[NH3+])ncc2C(N)=O)cc1,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][N+1][=Branch2][Ring1][Ring1][=C][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O][C][C][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Ring1][=Branch1][=O][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[N+](=Cc1ccc(-c2ccsc2)cc1)CCCC1(O)Cc2ccc(cc2)CCC=CNC(=O)C(C(C)C)NC1=O)C(C)(C)C,7.5,XXMIBWQYDJIUHF-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[N+](=Cc1ccc(-c2ccsc2)cc1)CCCC1(O)Cc2ccc(cc2)CCC=CNC(=O)C(C(C)C)NC1=O)C(C)(C)C,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=N],COc1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2,7.51,QNUKRWAIZMBVCU-UHFFFAOYSA-N,5289419.0,This molecule is a member of indoles.,CHEMBL2002649,,
+[NH3+1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][O],[NH3+]CC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,7.51,HWVGILTYGZFGLR-UHFFFAOYSA-O,,,,[NH3+]CC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,
+[O][=C][Branch2][Ring1][=N][C][NH1+1][C][C][Branch1][C][F][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][#C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F],O=C(C[NH+]1CC(F)C(NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F,7.51,SXIYSYYSKHUTQQ-UHFFFAOYSA-O,,,,O=C(C[NH+]1CC(F)C(NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F,
+[C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][=C][C][NH1][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CC[N+](C)CC4)cc3)c2s1)c1ccccc1,7.51,ZJBJYNUCTKTZKX-UHFFFAOYSA-N,,,,CCC(NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CC[N+](C)CC4)cc3)c2s1)c1ccccc1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,7.51,OIRDTQYFTABQOQ-UHFFFAOYSA-N,191.0,"This molecule is a purine nucleoside., This molecule is a natural product found in Strychnos staudtii, Fritillaria thunbergii, and other organisms with data available.",CHEMBL11909,,
+[O][=C][Branch2][Ring1][P][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][O],O=C(CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO,7.51,QQDWEVONJRXVDB-UHFFFAOYSA-N,,,CHEMBL1233772,,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)[O-],7.51,UOGYPSLCOVSIHO-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)[O-],
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][O],Cc1ccccc1CCC(=O)NC(C(=O)NC(CCc1ccccc1)C(=O)NCc1ccccc1Cl)C(C)O,7.51,PBDVPZRRBJJONI-UHFFFAOYSA-N,,,,Cc1ccccc1CCC(=O)NC(C(=O)NC(CCc1ccccc1)C(=O)NCc1ccccc1Cl)C(C)O,
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring1][=N][=C][Ring2][Ring1][=Branch2][F],CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,7.51,GPXBXXGIAQBQNI-UHFFFAOYSA-N,42611257.0,"This molecule is a selective inhibitor of BRAF kinase that is used in the therapy of patients with metastatic and advanced malignant melanoma. This molecule therapy is commonly associated with transient elevations in serum aminotransferase during therapy and has been linked to rare, but occasionally severe cases of clinically apparent acute liver injury.",CHEMBL1229517,,
+[C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][Cl],CCC(CO)NC(=O)c1cccc(C(F)(F)F)c1Cl,7.51,CLNQTBJYGGSHNU-UHFFFAOYSA-N,,,,CCC(CO)NC(=O)c1cccc(C(F)(F)F)c1Cl,
+[C][C][=C][C][Branch2][Ring1][=N][N][=C][NH1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][=N][NH1][Ring2][Ring1][#Branch1],Cc1cc(N=c2[nH]n(-c3ccccc3)c(=O)c3ccccc23)n[nH]1,7.51,DSDIWWSXOOXFSI-UHFFFAOYSA-N,11652621.0,"CID is 11652621,compound_name is 4-[(5-Methyl-1h-Pyrazol-3-Yl)amino]-2-Phenylphthalazin-1(2h)-One,cid_paras is 11652621,Molecular_Weight is 317.3,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 317.12766012,Monoisotopic_Mass is 317.12766012,Topological_Polar_Surface_Area is 73.4,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 502.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1615165,,315512.0
+[C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][S][C][Ring2][Ring1][=Branch1][=Ring1][P],CNC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12,7.51,JNNQSTULXLHQBB-UHFFFAOYSA-N,,,CHEMBL1938643,,342054.0
+[C][C][=C][C][Branch2][Ring2][S][N][C][=C][C][Branch1][N][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch1][S][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=N][Ring2][Ring1][#Branch2][=N][NH1][Ring2][Ring1][S],Cc1cc(Nc2cc(N3CC[N+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,7.51,BSZHAMGBQYJACP-UHFFFAOYSA-N,,,,Cc1cc(Nc2cc(N3CC[N+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,
+[C][O][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][O][C][C][C][Ring1][Branch1][C][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring2][Branch2],COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1,7.51,QWMNYFXRFHGYGS-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1,
+[NH3+1][C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][=C][=C][C][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],[NH3+]C(CCNC(=O)N1CCn2c(ccc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,7.51,LULDEXNDCODGTE-UHFFFAOYSA-O,,,,[NH3+]C(CCNC(=O)N1CCn2c(ccc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,
+[NH3+1][C][C][C][C][NH2+1][C][C][C][NH3+1],[NH3+]CCCC[NH2+]CCC[NH3+],7.51,ATHGHQPFGPMSJY-UHFFFAOYSA-Q,6992097.0,"This molecule is an ammonium ion that is the trication of spermidine, formed by protonation at all three nitrogens. It has a role as a human metabolite and a fundamental metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a spermidine.",,[NH3+]CCCC[NH2+]CCC[NH3+],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1,7.519999999999999,LPEPZBJOKDYZAD-UHFFFAOYSA-M,3637398.0,"This molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid. It has a role as an antipyretic, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is functionally related to a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate base of a flufenamic acid.",,O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1],CCC(C)C(NC(=O)C(C(C)C)C(O)C(=O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1,7.519999999999999,XQTVKUZOPAMSFM-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(C(C)C)C(O)C(=O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1,
+[NH3+1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCC([NH3+])C(=O)[O-],7.519999999999999,AHLPHDHHMVZTML-UHFFFAOYSA-O,16755646.0,This molecule is an alpha-amino-acid cation. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ornithinium(2+). It is a conjugate acid of an ornithine.,,[NH3+]CCCC([NH3+])C(=O)[O-],
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(CC(C)C)NC(=O)c1ccc(N)cc1,7.519999999999999,APJAEXGNDLFGPD-UHFFFAOYSA-N,,,,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(CC(C)C)NC(=O)c1ccc(N)cc1,
+[C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][P][Ring1][N][O],CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O,7.519999999999999,SHIBSTMRCDJXLN-UHFFFAOYSA-N,608640.0,This molecule is a member of cardenolides.,,CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O,
+[C][C][Branch1][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][C][C][N][C][Ring2][Ring1][Ring1][=O],CC(C)CC(CC(=O)NO)C(=O)NC1Cc2cn(c3ccccc23)CCCCCCNC1=O,7.519999999999999,GCBPAPVOMPJQHK-UHFFFAOYSA-N,,,,CC(C)CC(CC(=O)NO)C(=O)NC1Cc2cn(c3ccccc23)CCCCCCNC1=O,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Ring2][Branch2][=Branch2][=O],CC(C)CC1NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2cnc[nH]2)NC(=O)C([NH3+])CSSCC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC1=O,7.519999999999999,LLGYDLCTUMPWLJ-UHFFFAOYSA-O,,,,CC(C)CC1NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2cnc[nH]2)NC(=O)C([NH3+])CSSCC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC1=O,
+[NH3+1][C][Branch1][=N][C][S][C][C][B-1][Branch1][C][O][Branch1][C][O][O][C][=Branch1][C][=O][O-1],[NH3+]C(CSCC[B-](O)(O)O)C(=O)[O-],7.519999999999999,XLVRIIJULVQAMP-UHFFFAOYSA-N,,,,[NH3+]C(CSCC[B-](O)(O)O)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],NC(=[NH2+])NCCCC(NC(=O)C1CCCC1)C(O)c1nc2ccccc2s1,7.519999999999999,DAGVKJWWBALSKR-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC(NC(=O)C1CCCC1)C(O)c1nc2ccccc2s1,
+[C][C][S][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],CCSCCC([NH3+])C(O)C(=O)NC(C)c1cccc2ccccc12,7.519999999999999,AIIOXZPEXXZCML-UHFFFAOYSA-O,,,,CCSCCC([NH3+])C(O)C(=O)NC(C)c1cccc2ccccc12,
+[N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][#Branch1][C][Branch1][Ring1][C][O][C][C][N][C][=C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=C],NC(=O)c1cn(C(CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1,7.519999999999999,GUYYFMCFEPDDFL-UHFFFAOYSA-N,,,,NC(=O)c1cn(C(CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1,
+[NH3+1][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],[NH3+]C(Cc1cnc[nH]1)C(=O)Nc1ccc2ccccc2c1,7.519999999999999,DKDILZBBFKZMRO-UHFFFAOYSA-O,,,,[NH3+]C(Cc1cnc[nH]1)C(=O)Nc1ccc2ccccc2c1,
+[C][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][=N][C][=C][Ring2][Ring1][Branch1][Br],CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br,7.519999999999999,ZNSULAZTNWFKEW-UHFFFAOYSA-N,,,CHEMBL573108,,200275.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],NS(=O)(=O)c1nc2ccc(O)cc2s1,7.519999999999999,NOOBQTYVTDBXTL-UHFFFAOYSA-N,6852129.0,"cid is 6852129,compound_name is 6-Hydroxy-1,3-benzothiazole-2-sulfonamide,cid_paras is 6852129,Molecular_Weight is 230.3,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 1,Exact_Mass is 229.98198440,Monoisotopic_Mass is 229.98198440,Topological_Polar_Surface_Area is 130,""Unit"":""Ų"",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 313,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL6685,,
+[C][C][Branch2][Branch1][=N][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][O][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],CC(NC(=O)NC(CCCNC(N)=O)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nccs1)C(C)C)c1ccc(Br)cc1,7.519999999999999,RLBACRIQCBAPDQ-UHFFFAOYSA-O,,,,CC(NC(=O)NC(CCCNC(N)=O)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nccs1)C(C)C)c1ccc(Br)cc1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Ring1][P][C][C][C][O],COc1ccccc1-c1cc2c(c3c1C(=O)NC3=O)c1cc(O)ccc1n2CCCO,7.519999999999999,AOGOZJCRIFBTTN-UHFFFAOYSA-N,10364585.0,"cid is 10364585,compound_name is 9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione,cid_paras is 10364585,Molecular_Weight is 416.4,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 416.13722174,Monoisotopic_Mass is 416.13722174,Topological_Polar_Surface_Area is 101,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 702,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL512341,,
+[C][C][C][Branch1][C][C][C][Branch2][=C][Branch2][N][C][=Branch1][C][=O][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][=N][C][=C][C][=C][Branch1][#C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Ring2][=Branch2][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C1CSCC(=O)Nc2ccc(cc2S(=O)(=O)[O-])N=Nc2ccc(c(S(=O)(=O)[O-])c2)NC(=O)CSCC(NC(=O)CNC(C)=O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)N1)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O,7.519999999999999,IROJGMRMKNYQDP-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C1CSCC(=O)Nc2ccc(cc2S(=O)(=O)[O-])N=Nc2ccc(c(S(=O)(=O)[O-])c2)NC(=O)CSCC(NC(=O)CNC(C)=O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)N1)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O,
+[N][C][=C][C][=C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=C][Ring1][#C],Nc1ccc(C2[NH2+]C(CO)C(O)C2O)cc1,7.519999999999999,SQENVZNKXLCDLF-UHFFFAOYSA-O,,,,Nc1ccc(C2[NH2+]C(CO)C(O)C2O)cc1,
+[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1,7.519999999999999,OJBJALUJMRMNIR-UHFFFAOYSA-N,,,,CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1,
+[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][#C][S][Ring2][Ring1][C],O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1,7.519999999999999,PLBINCOCFGQAJM-UHFFFAOYSA-N,,,CHEMBL409536,,
+[O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][N][C][NH1][N][=C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][C][=Ring1][S][Ring1][=N],O=C(Cc1ccc(N2CCCCC2)cc1)Nc1[nH]nc2ccc(N3CCCS3(=O)=O)cc12,7.519999999999999,ZXYIRNXOAJYLCU-UHFFFAOYSA-N,,,CHEMBL258040,,
+[N][C][=N][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P][=C][Ring2][Ring1][Branch2][C][=N][N][C][C][C][C][C][Ring1][=Branch1],Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1C=NN1CCCCC1,7.519999999999999,RCUSFXIASRCUQJ-UHFFFAOYSA-N,,,,Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1C=NN1CCCCC1,
+[C][C][=Branch1][N][=C][S][C][=Branch1][C][=N][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][O][Ring1][#C],CC(=C1SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1,7.519999999999999,AKFVRSQELXTCFW-UHFFFAOYSA-N,,,,CC(=C1SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1,
+[C][C][Branch1][C][C][N][C][=C][C][Branch1][=N][N][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring2][Ring1][Ring1][Ring1][#Branch1],CC(C)Nc1cc(NC2CCC([NH3+])CC2)nc2c(C#N)cnn12,7.519999999999999,FOESVLPZMGVWBM-UHFFFAOYSA-O,,,,CC(C)Nc1cc(NC2CCC([NH3+])CC2)nc2c(C#N)cnn12,
+[C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][NH3+1],Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2CC1C[NH3+],7.519999999999999,MLZCQGFPFQDFLC-UHFFFAOYSA-O,,,,Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2CC1C[NH3+],
+[C][=C][C][Branch1][C][O][C][C][=Branch2][Branch1][Ring1][=C][C][=C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][C][Branch1][C][O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring2][Ring2][Branch1][O],C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)C=CCC(O)CC23CC4CC(CC(C4)C2)C3)CC1O,7.519999999999999,GRHLVEDNKGFBSH-UHFFFAOYSA-N,,,,C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)C=CCC(O)CC23CC4CC(CC(C4)C2)C3)CC1O,
+[O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][=N][O][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][Cl],Oc1cc(O)c(-c2noc3ccc(NCC[NH+]4CCOCC4)cc23)cc1Cl,7.519999999999999,JLIRVZVVCCIAKG-UHFFFAOYSA-O,,,,Oc1cc(O)c(-c2noc3ccc(NCC[NH+]4CCOCC4)cc23)cc1Cl,
+[C][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][#C][C][C][=N][NH1][C][=N][N][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][S][Br][=C][Ring2][Ring1][#Branch2],Cc1cc(C#N)cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)c1,7.519999999999999,YYGZQXRLQMFHDH-UHFFFAOYSA-N,,,CHEMBL459170,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],Cc1ccccc1C1CCCN1C(=O)c1ccc(O)cc1O,7.519999999999999,TWODFUZHWYZBHZ-UHFFFAOYSA-N,15942101.0,"cid is 15942101,compound_name is 4-{[2-(2-Methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol,cid_paras is 15942101,Molecular_Weight is 297.3,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 297.13649347,Monoisotopic_Mass is 297.13649347,Topological_Polar_Surface_Area is 60.8,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 400,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL511998,,189085.0
+[C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=Branch1][Ring1][=N][O][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1],Cc1nc(N)nc2c1C(=NO)CC(c1ccc(F)cc1-c1cccnc1)C2,7.519999999999999,KYIXUSLGFINPTC-UHFFFAOYSA-N,,,,Cc1nc(N)nc2c1C(=NO)CC(c1ccc(F)cc1-c1cccnc1)C2,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=C][Ring1][N][C][=N][Ring2][Ring1][C],Cc1ccccc1-c1ccccc1CNc1cnc(-c2ccc(CC([NH3+])C(=O)[O-])cc2)cn1,7.519999999999999,LQRILFQFPLOLRC-UHFFFAOYSA-N,,,,Cc1ccccc1-c1ccccc1CNc1cnc(-c2ccc(CC([NH3+])C(=O)[O-])cc2)cn1,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,7.519999999999999,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch2][Ring1][N][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring1][=C][C][Branch1][C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][O][Ring2][Ring1][=N],CC=COC1(C(=O)[O-])CC(OC2(C(=O)[O-])CCC(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1,7.519999999999999,QEYQAMDNSCBCJU-UHFFFAOYSA-L,,,,CC=COC1(C(=O)[O-])CC(OC2(C(=O)[O-])CCC(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1,
+[C][C][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][Branch1][Ring1][C][C][=N][Ring2][Ring1][N],CCc1cc(C2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])N(C)C2=O)cc(CC)n1,7.519999999999999,QQPRKWVAAAEILV-UHFFFAOYSA-O,,,,CCc1cc(C2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])N(C)C2=O)cc(CC)n1,
+[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][S+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][C][O],OCC(O)C(O)C(O)C(O)C(O)C[S+]1CC(O)C(O)C1CO,7.519999999999999,JWOANRNVWBCYDC-UHFFFAOYSA-N,,,,OCC(O)C(O)C(O)C(O)C(O)C[S+]1CC(O)C(O)C1CO,
+[C][NH1+1][C][C][N][Branch2][Ring2][#Branch2][C][=C][C][=C][C][Branch2][Ring1][=C][C][=C][NH1][N+1][=C][Branch1][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][N][=C][Ring1][P][Ring1][=C][=C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=N],C[NH+]1CCN(c2cccc(-c3c[nH][n+]4c(N)c(-c5ccc(O)cc5)cnc34)c2)CC1,7.519999999999999,NDYCQHDKFQBRPI-UHFFFAOYSA-P,,,,C[NH+]1CCN(c2cccc(-c3c[nH][n+]4c(N)c(-c5ccc(O)cc5)cnc34)c2)CC1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][C][=C][Ring2][Ring1][#Branch1][Cl],NS(=O)(=O)c1cc(C(=O)CSc2nc3cnc4ccccc4c3[nH]2)ccc1Cl,7.519999999999999,APUFNRAMLCSAKF-UHFFFAOYSA-N,,,CHEMBL1271639,,233075.0
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][N][C][Ring1][=Branch1][=O],Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,7.519999999999999,KJHKTHWMRKYKJE-UHFFFAOYSA-N,,,,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,
+[O][=C][NH1][C][=C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O],O=c1[nH]c2cc(CNS(=O)(=O)c3cccc4ccccc34)ccc2n1-c1cc(Cl)c(O)cc1O,7.519999999999999,VUQDPFXQYOUHGL-UHFFFAOYSA-N,,,CHEMBL1801578,,330441.0
+[C][O][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][C][C][=N][C][NH1][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring1][=N][=Ring1][Branch2][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Ring2][Cl],COc1cc(-c2nc(C)nc3[nH]c(C)c(C#N)c23)c(Cl)cc1Cl,7.519999999999999,MCTFCIHBXQNCGL-UHFFFAOYSA-N,,,CHEMBL1738738,,322882.0
+[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O][=C][Ring2][Ring1][#Branch1],COc1cccc(C(C)NC(=O)Nc2nc(-c3ccncc3)cs2)c1,7.519999999999999,PZUHTMLHMMXBQW-UHFFFAOYSA-N,,,,COc1cccc(C(C)NC(=O)Nc2nc(-c3ccncc3)cs2)c1,
+[C][C][NH1][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][C][Cl][=N][Ring1][#Branch2][C][C][Ring1][S][=C][Branch1][C][Cl][C][=Ring2][Ring1][=Branch2][Cl],Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)c(Cl)c1Cl,7.519999999999999,DDZQOAWVENUEIU-UHFFFAOYSA-N,,,CHEMBL1923431,,339939.0
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(C)NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],7.519999999999999,SBXOTZQIGIUBAR-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(C)NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][C][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,7.519999999999999,KTEIFNKAUNYNJU-UHFFFAOYSA-O,,,,CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,
+[C][N][C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],Cn1c(NC(=O)Nc2ccccc2Cl)nc2ccccc21,7.519999999999999,NOFMBQDHIIQTMR-UHFFFAOYSA-N,,,CHEMBL3988806,,
+[O][=C][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],O=C(NCC[NH+]1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1,7.519999999999999,IFORBTVIRBZFON-UHFFFAOYSA-O,,,,O=C(NCC[NH+]1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C([NH3+])CO)C(=O)NC(C(=O)NCC(=O)[O-])C(C)C,7.519999999999999,UBHIWMDVKZADNE-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C([NH3+])CO)C(=O)NC(C(=O)NCC(=O)[O-])C(C)C,
+[C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][C][C][O][C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][NH2+1][C][Branch1][C][O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][Branch1][C][O][C][C][C][Branch1][#Branch1][N][C][Ring2][Branch1][#C][=O][C][Ring1][#Branch2][O],CC=C1NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CCCCC)C(C)OC(O)C(C(C)C)[NH2+]C(O)C(Cc2ccc(O)cc2)[NH+](C)C(O)C(Cc2ccccc2)[NH+]2C(O)CCC(NC1=O)C2O,7.519999999999999,FOGNZLNIXJMTDC-UHFFFAOYSA-Q,,,,CC=C1NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CCCCC)C(C)OC(O)C(C(C)C)[NH2+]C(O)C(Cc2ccc(O)cc2)[NH+](C)C(O)C(Cc2ccccc2)[NH+]2C(O)CCC(NC1=O)C2O,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(C)CC)C(C)O)C(=O)NC(CC(N)=O)C(=O)[O-],7.519999999999999,IJJILOQVAFVRLT-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(C)CC)C(C)O)C(=O)NC(CC(N)=O)C(=O)[O-],
+[C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][Ring1][=N][C][C][C][Ring1][Ring1],CC(NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C1CC1,7.519999999999999,TUNBOTWJAARGCJ-UHFFFAOYSA-N,,,CHEMBL2376337,,384212.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1,7.519999999999999,PGHJYUATTUXMSH-UHFFFAOYSA-N,,,CHEMBL3359688,,433182.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=C][NH1][C][Branch2][Ring1][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Ring1][C][NH3+1][C][C][Ring1][Branch2][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],NC(=O)c1ccc(-c2c[nH]c(C(Cc3ccccc3)NC(=O)C3CCC(C[NH3+])CC3)n2)cc1,7.519999999999999,UXCQKLRVLBOFGG-UHFFFAOYSA-O,,,,NC(=O)c1ccc(-c2c[nH]c(C(Cc3ccccc3)NC(=O)C3CCC(C[NH3+])CC3)n2)cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][=Branch1][Branch2][=O],CC([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC1CSSCC(C(N)=O)NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)CCNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)NC1=O,7.519999999999999,HPWFIFCJPYOGNY-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC1CSSCC(C(N)=O)NC(=O)C(CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)CCNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)NC1=O,
+[N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][N][Ring1][S][C][=Branch1][C][=S][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,7.53,ARIOBGGRZJITQX-UHFFFAOYSA-N,,,CHEMBL261720,,
+[N][=C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH2+1][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O],N=CC1CCCN1C(=O)C[NH2+]C12CC3CC(CC(O)(C3)C1)C2,7.53,LUWVSODOPBYGON-UHFFFAOYSA-O,,,,N=CC1CCCN1C(=O)C[NH2+]C12CC3CC(CC(O)(C3)C1)C2,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][N+1][=Branch2][Ring1][Ring1][=C][C][=C][C][=C][Branch1][Branch2][C][=C][C][S][C][Ring1][Branch1][C][=C][Ring1][O][C][C][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Ring1][=Branch1][=O][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[N+](=Cc1ccc(C2=CCSC2)cc1)CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)C(C)(C)C,7.53,AUAYFSUFDJVCLH-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[N+](=Cc1ccc(C2=CCSC2)cc1)CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)C(C)(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],7.54,ZBAJHFNGYUVVPZ-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-],
+[C][=C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch1],C=CC[NH+](C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1,7.54,YATCZCSDJCQNAL-UHFFFAOYSA-O,,,,C=CC[NH+](C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1,
+[O][=C][Branch1][C][O-1][C][C][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,7.54,KWLUIYFCMHKLKY-UHFFFAOYSA-M,,,,O=C([O-])CCC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(C)C(N)=O,7.54,VCEUHLLZUHCWNC-UHFFFAOYSA-J,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)NC(C)C(N)=O,
+[C][C][Branch1][C][C][C][=C][Branch1][=Branch2][O][C][#C][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][P][=O],CC(C)c1c(OC#CC2CC2)c2cc(F)ccc2[nH]c1=O,7.54,YVJFHKQYMKKIHK-UHFFFAOYSA-N,,,CHEMBL365845,,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)O,7.54,LKWGVTVKKKGMDA-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)O,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][=C],COc1ccc(NCCNC(=O)C(CC2CCCCC2)Nc2nc3ccccc3o2)cc1,7.54,VFNWTXUFNNOQHD-UHFFFAOYSA-N,,,,COc1ccc(NCCNC(=O)C(CC2CCCCC2)Nc2nc3ccccc3o2)cc1,
+[C][C][=N][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][S][Ring1][P][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][#C],Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1,7.54,IVTVGDXNLFLDRM-UHFFFAOYSA-L,,,,Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1,
+[C][=C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],C=CCCCC(=O)NCCCCC(NC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)COCCOCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(O)C([NH3+])Cc1ccccc1)C(N)=O,7.54,USJZPNCXMBRGGM-UHFFFAOYSA-O,,,,C=CCCCC(=O)NCCCCC(NC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)COCCOCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(O)C([NH3+])Cc1ccccc1)C(N)=O,
+[C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,7.54,IDMGVRDNZFQORW-UHFFFAOYSA-N,,,,CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,
+[C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],CC(NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N1CCC(c2ccccc2Cl)N1c1ccccc1F,7.54,LXBLKHIMAYSNHU-UHFFFAOYSA-N,,,,CC(NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N1CCC(c2ccccc2Cl)N1c1ccccc1F,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][NH1][Ring1][O][C][=C][Ring2][Ring1][C],CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1,7.54,BQPYYTDDPDJCGA-UHFFFAOYSA-N,,,CHEMBL2071612,,357709.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][Branch1][C][F][=C][Ring1][#C][F],NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F,7.54,WZGGLNWNBUCLIP-UHFFFAOYSA-N,,,CHEMBL2333417,,379366.0
+[C][N][C][=C][Branch2][Ring2][=Branch2][C][=C][N][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][=N][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=Ring1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][C][=N][Ring2][Ring1][N],Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cc(F)ccc5F)c4)c3c2)cn1,7.54,SDWMCZUOCJDBOJ-UHFFFAOYSA-N,,,CHEMBL2418761,,
+[C][NH1+1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][#C][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][Ring1][S][=C][Ring2][Ring1][#C],C[NH+](C)CCCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC(CO)c4ccccc4)c23)c1,7.54,KPTUKIAZZFDEOC-UHFFFAOYSA-O,,,,C[NH+](C)CCCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC(CO)c4ccccc4)c23)c1,
+[O][=C][Branch2][Ring1][N][N][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2cnccc2[nH]1,7.54,LGQSNALVWIMFPP-UHFFFAOYSA-N,,,CHEMBL2419503,,391783.0
+[O][=C][Branch2][Ring1][Branch1][N][C][C][C][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1cccc(O)c1,7.54,GNDFIQUTHVHDAI-UHFFFAOYSA-O,,,,O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1cccc(O)c1,
+[O][=C][Branch2][Ring2][Ring1][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2],O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1,7.54,XRDVXQQZLHVEQZ-UHFFFAOYSA-N,,,CHEMBL2420629,,392265.0
+[O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S],Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,7.54,LUKBXSAWLPMMSZ-UHFFFAOYSA-N,5056.0,"This molecule is a natural product found in Vitis rotundifolia, Vitis amurensis, and other organisms with data available.",CHEMBL2019155,,350248.0
+[C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][P],COC(=O)C1CCN(C(=O)C(Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,7.55,JJLGQWCKMHPBEB-UHFFFAOYSA-O,,,,COC(=O)C1CCN(C(=O)C(Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][=C][Ring2][Ring1][=N],NC(=[NH2+])c1cccc(COC(=O)c2cc3ccccc3n2Cc2cccc(C(N)=[NH2+])c2)c1,7.55,ZJZBBFMRHRUCQD-UHFFFAOYSA-P,,,,NC(=[NH2+])c1cccc(COC(=O)c2cc3ccccc3n2Cc2cccc(C(N)=[NH2+])c2)c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1,7.55,FWTQOPWAMQXIMI-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1,
+[N][C][=Branch1][C][=NH2+1][N][C][=C][C][Branch2][Branch1][#Branch2][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][#Branch2],NC(=[NH2+])n1ccc(CCNC(=O)C2CC3CCC(O)CC3N2C(=O)C(Cc2ccccc2)NC(=O)C(O)Cc2ccccc2)c1,7.55,OTDJZQDSPATZEB-UHFFFAOYSA-O,,,,NC(=[NH2+])n1ccc(CCNC(=O)C2CC3CCC(O)CC3N2C(=O)C(Cc2ccccc2)NC(=O)C(O)Cc2ccccc2)c1,
+[O][C][C][NH2+1][C][C][C][Ring1][=Branch1][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OC1C[NH2+]CCC1OC1OCC(O)C(O)C1O,7.55,PUJTYTFSMIAUAX-UHFFFAOYSA-O,,,,OC1C[NH2+]CCC1OC1OCC(O)C(O)C1O,
+[O][C][C][NH2+1][C][C][C][Ring1][=Branch1][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],OC1C[NH2+]CCC1OC1OCC(O)C(O)C1O,7.55,PUJTYTFSMIAUAX-UHFFFAOYSA-O,,,,OC1C[NH2+]CCC1OC1OCC(O)C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][S][C][N][C][=Branch1][C][=O][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][Branch1],NC(=[NH2+])c1ccc(CNC(=O)C(COCc2ccccc2)NC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1,7.55,RLZYVXBJYQEXBP-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C(COCc2ccccc2)NC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(C)COC(=O)NC(CO)C(=O)NC(C)C(=O)NC(C=O)CCCNC(N)=[NH2+],7.55,SKCVKPRTPPHGAU-UHFFFAOYSA-O,,,,CC(C)COC(=O)NC(CO)C(=O)NC(C)C(=O)NC(C=O)CCCNC(N)=[NH2+],
+[C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][C][C][C][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][=C][C][=Branch1][#Branch2][=N][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][C][C][C][C][Ring1][=Branch2],c1ccc2c(NCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3,7.55,NECDJQNRWSICKG-UHFFFAOYSA-N,9549197.0,"cid is 9549197,compound_name is N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylpentane-1,5-Diamine,cid_paras is 9549197,Molecular_Weight is 464.6,XLogP3 is 7.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 8,Exact_Mass is 464.29399717,Monoisotopic_Mass is 464.29399717,Topological_Polar_Surface_Area is 49.8,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 600,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL179732,,104847.0
+[C][C][#C][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][S][C][Ring1][=Branch1][C][=C][Ring1][#C],CC#CCOc1ccc(S(=O)(=O)N2CCC(S)C2)cc1,7.55,BLIQFUCBRCDFAI-UHFFFAOYSA-N,9861547.0,This molecule is a solid. This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. This substance is known to target disintegrin and metalloproteinase domain-containing protein 17.,,CC#CCOc1ccc(S(=O)(=O)N2CCC(S)C2)cc1,
+[NH3+1][C][C][C][C][Branch2][Ring1][=C][N][C][=C][N][=C][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O-1][=C][Ring1][O][=N][Ring1][P][C][C][Ring2][Ring1][Branch2],[NH3+]C1CCC(Nc2cncc(-c3cccc(C=CC(=O)[O-])c3)n2)CC1,7.55,GPICQYUBSFLTRN-UHFFFAOYSA-N,,,,[NH3+]C1CCC(Nc2cncc(-c3cccc(C=CC(=O)[O-])c3)n2)CC1,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],CNC(=O)C=Cc1cnc2ccc(OC(C)c3c(Cl)ccc(F)c3Cl)cc2c1,7.55,WADWCVLVMLDBOV-UHFFFAOYSA-N,,,,CNC(=O)C=Cc1cnc2ccc(OC(C)c3c(Cl)ccc(F)c3Cl)cc2c1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,7.55,SQVRNKJHWKZAKO-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring1][Branch2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])CCCC[NH3+])C(O)C1O,7.55,NARKTLKJPPMFJF-UHFFFAOYSA-P,,,,Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])CCCC[NH3+])C(O)C1O,
+[O][=C][Branch2][Ring1][Branch2][C][N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc(Br)cc1,7.55,GUHIASUSWSGRHY-UHFFFAOYSA-N,,,CHEMBL1231618,,228845.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][O][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][S][Ring2][Ring1][#Branch2],NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(C(=O)OCCCCO[N+](=O)[O-])c2)s1,7.55,QCXYDHYYUCXOLH-UHFFFAOYSA-N,,,CHEMBL1738778,,322891.0
+[C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CCCCNC(=O)c1ccc(S(N)(=O)=O)cc1,7.55,QBMVMGJMEIVTPO-UHFFFAOYSA-N,10355056.0,"cid is 10355056,compound_name is N-Butyl-4-Sulfamoylbenzamide,cid_paras is 10355056,Molecular_Weight is 256.32,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 256.08816355,Monoisotopic_Mass is 256.08816355,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 340,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL75131,,
+[O][=C][NH1][C][Branch1][N][C][NH1+1][C][C][C][Branch1][C][O][C][Ring1][=Branch1][=N][C][=C][Ring1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2],O=c1[nH]c(C[NH+]2CCC(O)C2)nc2c1oc1ccc(Br)cc12,7.55,FRRLLRQAGKSVMU-UHFFFAOYSA-O,,,,O=c1[nH]c(C[NH+]2CCC(O)C2)nc2c1oc1ccc(Br)cc12,
+[C][N][Branch2][Ring1][O][C][C][=Branch1][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C1C(=N)N(Cc2ccccc2)C(=O)NC1=O)S(=O)(=O)c1ccccc1,7.55,BIMAJHAMFJMHRX-UHFFFAOYSA-N,,,,CN(C1C(=N)N(Cc2ccccc2)C(=O)NC1=O)S(=O)(=O)c1ccccc1,
+[O][=C][C][Branch1][C][O][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][N][C][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],O=C1C(O)C(O)CC(O)(C(=O)[O-])C1Cc1ccc2sccc2c1,7.55,WFQJMZIPFQUOBR-UHFFFAOYSA-M,,,,O=C1C(O)C(O)CC(O)(C(=O)[O-])C1Cc1ccc2sccc2c1,
+[C][N][C][=C][Branch2][Ring1][#C][N][C][=N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1],Cn1cc(Nc2ncc3cc(C(N)=O)n(C4CCCC4)c3n2)cc1C(=O)N1CC[N+](C)CC1,7.55,SXJVLNTYDPTHRM-UHFFFAOYSA-N,,,,Cn1cc(Nc2ncc3cc(C(N)=O)n(C4CCCC4)c3n2)cc1C(=O)N1CC[N+](C)CC1,
+[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=N][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,7.55,IAFNAEGXTKTGHN-UHFFFAOYSA-N,,,CHEMBL2387224,,386719.0
+[C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][C][=Branch1][C][=NH2+1][O][C][C][Ring2][Ring1][=Branch2][F],CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OCC1F,7.55,ALKHFUPBQSAGMS-UHFFFAOYSA-O,,,,CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OCC1F,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][S][C][C][Branch2][#Branch1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][Ring2][=Branch1][Branch1][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][S][C][Ring2][=Branch2][=Branch2],CC([NH3+])C(=O)NC1CSCc2cc3cc(c2)CSCC(NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC1=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)NCC(N)=O)CSC3,7.55,BSYMDNGIIZTCOZ-UHFFFAOYSA-P,,,,CC([NH3+])C(=O)NC1CSCc2cc3cc(c2)CSCC(NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC1=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(=O)NCC(N)=O)CSC3,
+[N][C][=N][C][=C][Branch2][Ring1][Branch1][C][C][=N][N][Branch1][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=Ring1][N][C][C][Branch1][C][Cl][=C][Branch1][=C][C][=C][C][=C][C][N][=N][S][C][Ring1][=Branch2][=Ring1][Branch1][O][C][Ring2][Ring1][#C][=Ring1][#C],Nc1ncc(-c2cnn(C3CCC(O)CC3)c2)c2c(Cl)c(-c3cccc4nnsc34)oc12,7.55,IXXBWYJJOYSCNJ-UHFFFAOYSA-N,,,,Nc1ncc(-c2cnn(C3CCC(O)CC3)c2)c2c(Cl)c(-c3cccc4nnsc34)oc12,
+[O][=C][Branch2][Ring1][Branch1][N][C][C][C][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][=C][S][C][=Ring1][Branch1],O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccsc1,7.55,DGBJLEREWKGWML-UHFFFAOYSA-O,,,,O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccsc1,
+[O][=C][N][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=CNCCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],7.55,MYQRNQACAZIMCY-UHFFFAOYSA-K,,,,O=CNCCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],7.55,GEZLVAJRFLXCLD-UHFFFAOYSA-K,,,,CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],
+[C][C][#C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][C][N][Ring1][S][C][=C][C][=C][Branch1][P][C][Branch1][C][O][Branch1][Ring1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C],CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CO)C(F)(F)F)cc1,7.55,HZYIALCWDCIMRP-UHFFFAOYSA-N,,,,CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CO)C(F)(F)F)cc1,
+[C][C][NH1+1][C][C][NH1+1][Branch2][Ring2][O][C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],CC[NH+]1CC[NH+](Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1,7.559999999999999,OONFNUWBHFSNBT-UHFFFAOYSA-P,,,,CC[NH+]1CC[NH+](Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1,
+[C][C][Branch1][C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][N][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1],CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-],7.559999999999999,CZBPKFICAYVHHM-UHFFFAOYSA-M,,,,CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-],
+[C][C][C][C][C][Ring1][Ring1][Branch2][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][C][C][C][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O][Ring2][Ring2][Ring1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][Ring1],CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1C=C1,7.559999999999999,BZTPWESNRXLOHY-UHFFFAOYSA-N,,,,CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1C=C1,
+[O][B][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],OB(O)c1cc2ccccc2s1,7.57,YNCYPMUJDDXIRH-UHFFFAOYSA-N,,,CHEMBL34964,,
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C[NH3+])C(C)C)C(C)C)C(C)CC)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O)C(C)CC,7.57,GTHFOKHCKYRBBX-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C[NH3+])C(C)C)C(C)C)C(C)CC)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O)C(C)CC,
+[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Ring2][Ring1][#Branch2][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch1][=O],CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)C1(C(=O)C(C)C)C2=O,7.57,IWBJJCOKGLUQIZ-UHFFFAOYSA-N,,,,CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)C1(C(=O)C(C)C)C2=O,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][=N][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,7.57,CBVCZFGXHXORBI-UHFFFAOYSA-P,,,,CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N],CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,7.57,YPQLFJODEKMJEF-UHFFFAOYSA-N,91649.0,"This molecule is a metabolite of flutamide. Flutamide is an oral nonsteroidal antiandrogen drug primarily used to treat prostate cancer. It competes with testosterone and its powerful metabolite, dihydrotestosterone (DHT) for binding to androgen receptors in the prostate gland. By doing so, it prevents them from stimulating the prostate cancer cells to grow. Flutamide has been largely replaced by a newer member of this class, bicalutamide, due to a better side-effect profile. (Wikipedia)",CHEMBL491,,2528.0
+[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch1][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][NH2+1][N][Ring2][Ring1][=Branch1],CCc1cccc(CC)c1NC(=O)n1cc2c(c1)C(NC(=O)c1ccc(N3CC[NH+](C)CC3)cc1)[NH2+]N2,7.57,SAOQDHPIOQVOCT-UHFFFAOYSA-P,,,,CCc1cccc(CC)c1NC(=O)n1cc2c(c1)C(NC(=O)c1ccc(N3CC[NH+](C)CC3)cc1)[NH2+]N2,
+[C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(NC(=O)c1cc(COC(=O)C(C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,7.57,PTQRJCCBUDSHTQ-UHFFFAOYSA-O,,,,CC(NC(=O)c1cc(COC(=O)C(C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,7.57,QAGYKUNXZHXKMR-UHFFFAOYSA-O,40467346.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir.,,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,
+[C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][C][=C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring1][=C][C][O][C][Ring2][Ring2][=Branch1][=O],CC1([NH3+])Cc2cccc(c2)CCC(c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O,7.57,LTHZWJXJHAGGMX-UHFFFAOYSA-O,,,,CC1([NH3+])Cc2cccc(c2)CCC(c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][C][Branch1][C][NH3+1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1],CC(C)(C)c1ccc(CC2([NH3+])CCN(c3ncnc4[nH]ccc34)CC2)cc1,7.57,SNNUMARRAFQOGY-UHFFFAOYSA-O,,,,CC(C)(C)c1ccc(CC2([NH3+])CCN(c3ncnc4[nH]ccc34)CC2)cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][=N][N][=C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][O][Ring1][=C][=C][Ring2][Ring1][=N],CC([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4[nH]ccc34)o2)c1,7.57,QGSUJFJNIKHZDK-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4[nH]ccc34)o2)c1,
+[C][C][Branch1][C][C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1],CC(C)n1c(C(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)c1CCC(O)CC(O)CC(=O)[O-],7.57,KNKKPGAQSAHIHV-UHFFFAOYSA-M,,,,CC(C)n1c(C(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)c1CCC(O)CC(O)CC(=O)[O-],
+[O][=C][Branch2][Ring1][#C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O][N][C][=C][C][=C][C][Branch1][Branch1][O][C][C][F][=C][Ring1][#Branch2],O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)Nc1cccc(OCCF)c1,7.57,DQXBKUVWJSZHSI-UHFFFAOYSA-N,,,,O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)Nc1cccc(OCCF)c1,
+[O][B][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],OB(O)c1cc2ccccc2s1,7.57,YNCYPMUJDDXIRH-UHFFFAOYSA-N,,,CHEMBL34964,,
+[C][O][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][=Branch1],COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1,7.57,NMJMRSQTDLRCRQ-UHFFFAOYSA-N,25195352.0,This molecule is a member of piperidines.,CHEMBL1235786,,228980.0
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][C][Branch2][Ring2][P][O][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][Cl][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Branch1],O=C([O-])Cc1cccc(OCCC[NH+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1,7.57,NAXSRXHZFIBFMI-UHFFFAOYSA-N,447905.0,This molecule is a diarylmethane.,CHEMBL59030,,
+[O][B][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],OB(O)c1cc2ccccc2s1,7.57,YNCYPMUJDDXIRH-UHFFFAOYSA-N,,,CHEMBL34964,,
+[C][C][C][C][C][N][Branch2][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring2][Ring2],CCCC1CN(Cc2ccc(CN3C(=[NH2+])NC(CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1,7.57,SILGEXOUELDSRZ-UHFFFAOYSA-O,,,,CCCC1CN(Cc2ccc(CN3C(=[NH2+])NC(CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][=Ring2][Ring1][O],CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CO)cc2)n1,7.57,MKYJHFRHAZBFKJ-UHFFFAOYSA-N,,,CHEMBL1271167,,232853.0
+[O][=C][C][C][N][Branch2][Ring2][P][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch2][Ring1][O][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O][=N][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][S],O=C1CCN(c2ncc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1,7.57,MYIILBMNTUDZDH-UHFFFAOYSA-N,,,CHEMBL1235315,,228966.0
+[O][=C][Branch2][Ring2][P][C][C][C][=C][C][=C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring1][P][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1],O=C(CCc1ccc2ccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc3c(=O)c2c1)NCc1ccccn1,7.57,PCKOOTOQVCFRHS-UHFFFAOYSA-O,,,,O=C(CCc1ccc2ccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc3c(=O)c2c1)NCc1ccccn1,
+[C][O][C][=C][C][=C][Branch1][P][N][C][C][C][N+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N+1][C][C][C][C][Ring1][Branch1],COc1cc2c(NC3CC[N+](C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCC[N+]1CCCC1,7.57,ZYTSISYKBGIKIM-UHFFFAOYSA-N,,,,COc1cc2c(NC3CC[N+](C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCC[N+]1CCCC1,
+[C][C][C][C][O][C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=N][Ring2][Ring1][=Branch2],CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,7.57,RHWKPHLQXYSBKR-UHFFFAOYSA-N,54726191.0,"This molecule is a human immunodeficiency virus (HIV) integrase inhibitor, the third in this class of agents that target the viral integrase. This molecule is used only in combination with other antiretroviral agents in the treatment of HIV infection, and it has had limited use. This molecule is associated with a low rate of serum aminotransferase elevations during therapy, but has not been linked to instances of acute, clinically apparent liver injury.",,CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,
+[C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][=N][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Branch2],CCNC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)OCC)C1,7.57,FOVZUZPNBBYXDQ-UHFFFAOYSA-N,,,CHEMBL1923066,,339832.0
+[C][NH1+1][C][C][NH1+1][Branch2][Ring1][=N][C][C][=N][C][=C][Branch1][#C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring1][#C][C][C][Ring2][Ring1][=Branch1],C[NH+]1CC[NH+](Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1,7.57,OOINHKLROPYETD-UHFFFAOYSA-P,,,,C[NH+]1CC[NH+](Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1,
+[NH3+1][C][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=N][NH1][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][Ring1][P],[NH3+]CCCNC(=O)c1n[nH]c2c1ccc1n[nH]c(Nc3cccc(F)c3)c12,7.57,NCFKDJVPGCXGJP-UHFFFAOYSA-O,,,,[NH3+]CCCNC(=O)c1n[nH]c2c1ccc1n[nH]c(Nc3cccc(F)c3)c12,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCCCC(=O)[O-],7.57,QIQXTHQIDYTFRH-UHFFFAOYSA-M,3033836.0,"This molecule is a fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 18:0 and a 2-saturated fatty acid anion. It is a conjugate base of an octadecanoic acid.",,CCCCCCCCCCCCCCCCCC(=O)[O-],
+[C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,7.57,PMATZTZNYRCHOR-UHFFFAOYSA-N,2909.0,"This molecule appears as white prismatic needles (from acetone) or white powder. (NTP, 1992)",,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[C][O][C][=C][C][Branch2][Ring2][Branch2][C][=C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][C][=C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=N][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1],COc1cc(-c2cn(CC(=O)Nc3cc(C4C=C4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1,7.57,HDXDNVGMETUFTN-UHFFFAOYSA-N,,,,COc1cc(-c2cn(CC(=O)Nc3cc(C4C=C4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1,
+[C][C][C][=C][C][=Branch2][Ring2][Branch2][=N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][S][C][O][C][=Branch1][C][=O][C][Ring1][O][Branch1][C][O][C][C],CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,7.58,UWKQSNNFCGGAFS-UHFFFAOYSA-O,36689113.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of irinotecan. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an irinotecan.,,CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,
+[C][C][Branch1][C][C][N][C][Branch2][Ring1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CC(C)n1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1,7.58,ZBCQTJGKEZGMGJ-UHFFFAOYSA-M,,,,CC(C)n1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1,
+[NH2+1][=C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][#C],[NH2+]=C1NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,7.58,MRXBCEQZNKUUIP-UHFFFAOYSA-O,,,,[NH2+]=C1NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],CC(C)(C)OC(=O)NC(C=O)C1CCCCC1,7.59,BDSGOSWEKUGHOV-UHFFFAOYSA-N,,,CHEMBL2316591,,375868.0
+[C][O][C][=C][C][Branch2][Ring1][=C][C][=C][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][NH1][C][Ring1][=C][=C][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][Branch2][O],COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)ccc1O,7.59,GYPHGCGOSZJXOT-UHFFFAOYSA-N,,,,COc1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)ccc1O,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][S],CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C([NH3+])CC(C)C(=O)Nc2ccc(F)cc2)c1,7.59,PZHFCAIXAVDQAK-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C([NH3+])CC(C)C(=O)Nc2ccc(F)cc2)c1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCCCCCCCCCCCCC(=O)[O-],7.59,VKOBVWXKNCXXDE-UHFFFAOYSA-M,5461017.0,"This molecule is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of icosanoic acid (arachidic acid). It has a role as a human metabolite. It is a long-chain fatty acid anion, a fatty acid anion 20:0 and a 2-saturated fatty acid anion. It is a conjugate base of an icosanoic acid.",,CCCCCCCCCCCCCCCCCCCC(=O)[O-],
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][C],CCCCNC(=O)C(C)CC(O)C([NH3+])CC(C)CNC(=O)c1ccccc1OCCCOC,7.59,HCEVFKSMFFEYMG-UHFFFAOYSA-O,,,,CCCCNC(=O)C(C)CC(O)C([NH3+])CC(C)CNC(=O)c1ccccc1OCCCOC,
+[C][C][N][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Ring2][Ring2][Branch2][=C][Ring2][Ring1][=C][Ring2][Ring2][=Branch1],CCN1CCN2CCS(=O)(=O)N(C)c3cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc1c32,7.59,UKAHVQYVCSVAKY-UHFFFAOYSA-O,,,,CCN1CCN2CCS(=O)(=O)N(C)c3cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc1c32,
+[C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][O][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring2],COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1,7.59,KDOXKRDIRCHNDT-UHFFFAOYSA-M,,,,COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][=C],O=C([O-])c1ccc(B(O)O)cc1NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1,7.59,JJPKFZAOXOEFHQ-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(B(O)O)cc1NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1C=C(C(=O)[O-])CC([NH3+])C1NC(C)=O,7.59,NENPYTRHICXVCS-UHFFFAOYSA-N,,,CHEMBL3417720,,
+[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][Ring1][S][=Ring1][N][C][=N][C][Ring1][P][=O][=C][Ring2][Ring1][N],CC(C)Oc1ccc2c(ccc3c2c2c(c4c5ccccc5n(CCO)c34)C=NC2=O)c1,7.59,FPNVCWMGHNZFEN-UHFFFAOYSA-N,,,,CC(C)Oc1ccc2c(ccc3c2c2c(c4c5ccccc5n(CCO)c34)C=NC2=O)c1,
+[C][C][Branch2][Ring2][Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],CC(Nc1nc(N)nc(-c2ccc(CC([NH3+])C(=O)[O-])cc2)n1)c1ccc2ccccc2c1,7.59,UXYOCRLZKBFANG-UHFFFAOYSA-N,,,,CC(Nc1nc(N)nc(-c2ccc(CC([NH3+])C(=O)[O-])cc2)n1)c1ccc2ccccc2c1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2],CN1C(=[NH2+])NC(=O)C1=Cc1cc(Br)c(O)c(Br)c1,7.59,XBSUMZSVMPLGBU-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(=O)C1=Cc1cc(Br)c(O)c(Br)c1,
+[C][C][=N][C][Branch1][C][N][=C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][=C][=N][Ring2][Ring1][Ring1],Cc1nc(N)c2cccc(C(=O)Nc3ccn[nH]3)c2n1,7.59,DMLHUAFVSLGSDJ-UHFFFAOYSA-N,,,,Cc1nc(N)c2cccc(C(=O)Nc3ccn[nH]3)c2n1,
+[C][C][C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring2],CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1,7.59,CLDNCMHZQXFDJO-UHFFFAOYSA-N,,,CHEMBL2011154,,348144.0
+[O][=S][=Branch1][C][=O][Branch1][Ring1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S(=O)(NO)c1ccccc1,7.59,BRMDATNYMUMZLN-UHFFFAOYSA-N,69033.0,This molecule is a sulfonamide.,CHEMBL55310,,27819.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][NH1][C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][=C][C][=Ring1][#Branch2][C][=N][Ring1][=C],COc1ccccc1Nc1cc2[nH]c(-c3cnco3)cc2cn1,7.59,OYEYZLGQJNQHMY-UHFFFAOYSA-N,,,CHEMBL3109962,,401133.0
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O],OCC1C[NH2+]CC(O)C1O,7.59,QPYJXFZUIJOGNX-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1O,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][=C][C][N][=C][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][Ring1][#C],CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3ncn4c3CCCC4)nc12,7.59,NEVNJCLJFXHCCC-UHFFFAOYSA-N,,,CHEMBL2347996,,381933.0
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Branch2][Ring1][S][C][C][C][C][C][C][C][C][C][S+1][Branch1][C][O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][S][C][Ring2][Ring2][Ring2][C][C][C][Ring2][Ring2][#Branch1][O],CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+](O)CCCC(F)(F)C(F)(F)F)C3C1CCC2O,7.59,SHDRLYFPFHJQCU-UHFFFAOYSA-O,142233060.0,"cid is 142233060,compound_name is CID 142233060,cid_paras is 142233060,Molecular_Weight is 607.8,XLogP3 is 10.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 14,Exact_Mass is 607.32443237,Monoisotopic_Mass is 607.32443237,Topological_Polar_Surface_Area is 61.7,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 1,Complexity is 813.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+](O)CCCC(F)(F)C(F)(F)F)C3C1CCC2O,
+[C][C][O][C][Branch1][#Branch2][C][C][Ring1][Branch1][Branch1][C][O][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][N][C][Ring1][#C][=O],CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O,7.59,UIARLYUEJFELEN-UHFFFAOYSA-N,126565.0,This molecule is an indolocarbazole.,CHEMBL2140769,,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][=N][O][C][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1][Ring2][Ring1][Branch2],CN1C(=[NH2+])NC2(C1=O)c1cc(-c3cccnc3F)ccc1OC1(C)CCCOC12,7.59,RYCBSDWTFORSET-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC2(C1=O)c1cc(-c3cccnc3F)ccc1OC1(C)CCCOC12,
+[C][O][C][=C][C][=C][Branch2][=Branch1][=N][C][C][C][Branch2][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][=C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][C][=C][Ring2][Branch1][=Branch1][O][C],COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2C=CCCC2)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC,7.59,LMMQNDBBWIKJQS-UHFFFAOYSA-O,,,,COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2C=CCCC2)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC,
+[N][C][=N][C][=C][C][Branch2][Ring1][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][=Branch1],Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1,7.599999999999999,DFEYXQGDDCDXJK-UHFFFAOYSA-N,,,CHEMBL590753,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Branch2][P][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)O,7.599999999999999,OOWGHEGKRDMKDD-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)O,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2],Cc1cccc2c1cc(C(=O)NCc1cc(Cl)cc(Cl)c1)n2Cc1cccc(C(N)=[NH2+])c1,7.599999999999999,YAAKSJLUBVPBIM-UHFFFAOYSA-O,,,,Cc1cccc2c1cc(C(=O)NCc1cc(Cl)cc(Cl)c1)n2Cc1cccc(C(N)=[NH2+])c1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring1][Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][C][Branch1][C][O][C][Ring2][Ring1][C][O],Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])CS)C(O)C1O,7.599999999999999,FTSDEWPMACCNGN-UHFFFAOYSA-O,,,,Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])CS)C(O)C1O,
+[NH3+1][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],[NH3+]CC1CCCN1C(=O)C([NH3+])Cc1ccc(I)cc1,7.599999999999999,OSQBIHZZRCENEJ-UHFFFAOYSA-P,,,,[NH3+]CC1CCCN1C(=O)C([NH3+])Cc1ccc(I)cc1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CS)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],7.599999999999999,XBOWEKKQWJIDDO-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(CS)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][Ring1][C][#N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][O][C][=C][Ring1][P][O][C][C][C][C][C][Ring1][Branch1],COc1ccc(C2(C#N)CCC(C(=O)[O-])CC2)cc1OC1CCCC1,7.599999999999999,CFBUZOUXXHZCFB-UHFFFAOYSA-M,18426883.0,"cid is 18426883,compound_name is 4-Cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate,cid_paras is 18426883,Molecular_Weight is 342.4,XLogP3 is 4.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 342.17053325,Monoisotopic_Mass is 342.17053325,Topological_Polar_Surface_Area is 82.4,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is -1.0,Complexity is 506.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,COc1ccc(C2(C#N)CCC(C(=O)[O-])CC2)cc1OC1CCCC1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C1CC(=O)NCCCCCCOC(=O)NC(C(C)C)C(=O)N1)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,7.599999999999999,QJAPFAZHNSZLJE-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C1CC(=O)NCCCCCCOC(=O)NC(C(C)C)C(=O)N1)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][N][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][=N][N][Ring1][=C][Ring1][O][=C][Ring2][Ring1][Ring2],CC(=O)c1cccc(-c2cnc3ccc(NCC4CC4)nn23)c1,7.599999999999999,IVUBNTNWKIPCPS-UHFFFAOYSA-N,,,CHEMBL200528,,
+[C][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][NH2+1][C][Ring1][Branch1][C][Branch1][C][O][C][=N][O][C][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2],CCCOC(=O)NC(CCC1CC[NH2+]C1)C(O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,7.599999999999999,WSLPAQACHLAZIJ-UHFFFAOYSA-O,,,,CCCOC(=O)NC(CCC1CC[NH2+]C1)C(O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,
+[C][=C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][NH2+1][C][Ring1][Branch1][C][Branch1][C][O][C][=N][O][C][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2],C=CCOC(=O)NC(CCC1CC[NH2+]C1)C(O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,7.599999999999999,KSPDDJDPMYVKSP-UHFFFAOYSA-O,,,,C=CCOC(=O)NC(CCC1CC[NH2+]C1)C(O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,
+[C][C][C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring2][Ring1][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCC(NC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)CCc1cccc(c1)OCCO2)C(O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1,7.599999999999999,QWDCNENLWLFMBW-UHFFFAOYSA-N,,,,CCCC(NC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)CCc1cccc(c1)OCCO2)C(O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1,
+[N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][=Branch1][C][=O][N][O][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1],N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1,7.599999999999999,XZWFHJUEAVOHHG-UHFFFAOYSA-N,,,CHEMBL38851,,
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][Branch1][N][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O][C],COc1cc2ncnc(N3CCc4cccc(S(=O)(=O)N5CC[NH+](C)CC5)c4C3)c2cc1OC,7.599999999999999,XOFGGFSZAJCEEW-UHFFFAOYSA-O,,,,COc1cc2ncnc(N3CCc4cccc(S(=O)(=O)N5CC[NH+](C)CC5)c4C3)c2cc1OC,
+[C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],CC1c2nc(C(F)(F)F)nn2CCN1C(=O)CC([NH3+])Cc1cc(F)c(F)cc1F,7.599999999999999,FDEXEPZGMKFCTG-UHFFFAOYSA-O,,,,CC1c2nc(C(F)(F)F)nn2CCN1C(=O)CC([NH3+])Cc1cc(F)c(F)cc1F,
+[C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=Ring1][Branch2][Ring2][Ring1][#Branch1],Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)[O-])cc21,7.599999999999999,BNIGSPMLDODEAJ-UHFFFAOYSA-M,,,,Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)[O-])cc21,
+[C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch1][=C][N][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S],Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1,7.599999999999999,ZBNZXTGUTAYRHI-UHFFFAOYSA-O,72199624.0,"This molecule is a tertiary ammonium ion that is the conjugate acid of dasatinib, resulting from the protonation of the piperazine tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a dasatinib (anhydrous).",,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-],7.599999999999999,NKROSVCWWZDOQC-UHFFFAOYSA-R,,,,CC(C)CC(NC(=O)C(NC(=O)C([NH3+])CO)C(C)C)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-],
+[C][N][C][=Branch1][C][=O][N][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][=Ring1][=N][Br][=C][Ring2][Ring1][Ring2][C][C][C][C][C][C][Ring1][=Branch1],CNC(=O)N(c1cccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2Br)c1)C1CCCCC1,7.599999999999999,PXYOQUGPJYIRGZ-UHFFFAOYSA-L,,,,CNC(=O)N(c1cccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2Br)c1)C1CCCCC1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2],CCC(C)C(NS(=O)(=O)Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1,7.599999999999999,RKXCEYZSZWJMTQ-UHFFFAOYSA-O,,,,CCC(C)C(NS(=O)(=O)Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][O-1],CC(C)CC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)[O-],7.599999999999999,FBSVJQQVDISETN-UHFFFAOYSA-M,,,,CC(C)CC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)[O-],
+[C][C][Branch1][C][C][N][N][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][=C],CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21,7.599999999999999,LEERPLGXOHLQPF-UHFFFAOYSA-N,,,,CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21,
+[O][=C][Branch1][C][O-1][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],O=C([O-])CCC[NH+]1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1,7.599999999999999,PVCTYSQBVIGZRU-UHFFFAOYSA-N,,,,O=C([O-])CCC[NH+]1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1,
+[C][O][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][Branch1][#C][NH2+1][C][Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#C][=C][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O][C],COc1cc(NC(=O)c2cccc(N3CC([NH2+]C(O)Nc4ccccc4)C[NH2+]3)c2)cc(OC)c1OC,7.599999999999999,NEZQFSKGBLFULT-UHFFFAOYSA-P,,,,COc1cc(NC(=O)c2cccc(N3CC([NH2+]C(O)Nc4ccccc4)C[NH2+]3)c2)cc(OC)c1OC,
+[C][N][C][=N][C][=C][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Ring1][Branch2][C][Branch1][=N][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][NH1][Ring2][Ring1][=Branch2],CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3c(CC[NH2+]Cc3ccccc3)c2[nH]1,7.599999999999999,OCMHTFVKOKFMET-UHFFFAOYSA-P,,,,CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3c(CC[NH2+]Cc3ccccc3)c2[nH]1,
+[C][C][=C][C][=C][C][Branch2][Ring1][S][C][=N][C][Branch1][#C][N][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2][=N][Ring2][Ring1][#Branch2],Cc1cccc(-c2nc(Nc3ccc4n[nH]cc4c3)c3ccccc3n2)n1,7.599999999999999,HNHRWNUXTCATSG-UHFFFAOYSA-N,,,CHEMBL537968,,
+[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][=N][Ring2][Ring1][#Branch1],Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1,7.599999999999999,JONFDFIXMPXTRH-UHFFFAOYSA-N,10267580.0,"This molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 6-methylpyridin-2-yl and pyridin-4-ylnitrilo groups, respectively. It is an ALK5 and PKN3 kinase inhibitor. It has a role as an EC 2.7.11.30 (receptor protein serine/threonine kinase) inhibitor and an EC 2.7.11.13 (protein kinase C) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, an aromatic amine and a member of methylpyridines.",CHEMBL570533,,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Branch1][=Branch2][O][C][=N][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2][=C][Ring1][=C][=C][Branch1][C][F][C][Branch1][#C][N][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][=C][F][=C][Ring2][Ring2][=Branch2],CN(C)c1ccc(C(=O)[O-])c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CCC([NH+](C)C)C3)c2F)c1,7.599999999999999,WIFBOPRNBMRLLS-UHFFFAOYSA-O,,,,CN(C)c1ccc(C(=O)[O-])c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CCC([NH+](C)C)C3)c2F)c1,
+[C][C][C][C][C][Branch1][C][O][=C][Branch2][Ring1][S][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][N][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CCC1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1,7.599999999999999,GOKCBBJQDMIWKP-UHFFFAOYSA-N,,,,CCC1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1,
+[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][Ring1][C][=N][Ring1][=N],Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2C=C2)cn1,7.599999999999999,OJOPNXMJPXJFEJ-UHFFFAOYSA-N,,,,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2C=C2)cn1,
+[C][C][Branch1][C][C][C][C][Branch2][=C][S][N][C][=Branch1][C][=O][C][C][S][S][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch2][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][Ring2][=Branch1][=N][=O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][Ring2][=Branch2][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C1CSSCC2NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CSSCC(NC(=O)C(CC(C)C)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)[O-])NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(CCCC[NH3+])NC2=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(N)=O,7.599999999999999,AKZMPBSVLCDRPQ-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C1CSSCC2NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CSSCC(NC(=O)C(CC(C)C)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)[O-])NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(CCCC[NH3+])NC2=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(N)=O,
+[C][C][C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C][C][=N][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2],CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,7.599999999999999,BNRNXUUZRGQAQC-UHFFFAOYSA-O,,,,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,
+[C][C][=C][N][Branch2][=Branch1][C][C][=C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=C][N][C][=N][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][N][=C][Ring1][#Branch2][Ring1][=N][=C][Ring2][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring2][Ring1][C][=N][Ring2][Ring2][Branch2],Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C=Cn4cnc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1,7.599999999999999,XQBYDVRVYRYLCH-UHFFFAOYSA-N,,,,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C=Cn4cnc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccccc1)C(=O)[O-],7.599999999999999,VGGGPCQERPFHOB-UHFFFAOYSA-N,3238.0,This molecule is a peptide.,CHEMBL1161364,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][Branch2][Ring2][=N][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][P],NC(=[NH2+])c1cccc(CC(NC(=O)NC2C3CC4CC(C3)CC2C4)C(=O)NCCc2ccccc2)c1,7.599999999999999,XSQORGPXMPYHJJ-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cccc(CC(NC(=O)NC2C3CC4CC(C3)CC2C4)C(=O)NCCc2ccccc2)c1,
+[C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][C][C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][C][O][=C][Ring1][=C][O][C][Branch1][C][C][C][Ring2][Ring1][O][O],CCCNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(C)C1O,7.599999999999999,LOQQCXYJTZBLGY-UHFFFAOYSA-N,,,,CCCNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(C)C1O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][B][Branch1][C][O][O][C][=C][Ring1][#C],O=C([O-])c1ccc(CS(=O)(=O)NCB(O)O)cc1,7.599999999999999,XFGLPAZMEWKDFW-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(CS(=O)(=O)NCB(O)O)cc1,
+[C][C][N][C][C][Branch1][C][C][N][C][=Branch2][Ring2][=N][=C][Branch1][C][O][C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=Ring2][Ring1][Ring2][Ring2][Ring1][Branch2][C][Ring2][Ring1][=N][=O],CCN1CC(C)n2c(c(O)c3c(=O)n(Cc4ccc(F)c(Cl)c4)nc(C(=O)NC)c32)C1=O,7.599999999999999,JSRREMIKIHJGAA-UHFFFAOYSA-N,,,,CCN1CC(C)n2c(c(O)c3c(=O)n(Cc4ccc(F)c(Cl)c4)nc(C(=O)NC)c32)C1=O,
+[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=S][S],CN(Cc1ccccc1)C(=S)S,7.599999999999999,KVRJHAJGPHILSK-UHFFFAOYSA-N,,,CHEMBL2010499,,
+[C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Ring2][C][=N][N][=C][NH1][Ring1][Branch1],Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1nnc[nH]1,7.599999999999999,HJUDFJRTVGXBRF-UHFFFAOYSA-N,,,CHEMBL1614820,,315491.0
+[C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C,7.599999999999999,XYFQIILXCPQDND-UHFFFAOYSA-K,,,,CC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Ring1][Branch1][Re+9][Ring1][Ring2][Ring1][Ring1][Ring1][Branch1][Ring1][=Branch1][Branch1][Ring1][C][#O+1][Branch1][Ring1][C][#O+1][C][#O+1][C][=C][Ring2][Ring1][=Branch1],NS(=O)(=O)c1ccc(CNC(=O)C23C4=C5C6=C2[Re+9]5643(C#[O+])(C#[O+])C#[O+])cc1,7.599999999999999,KFGSFQBVFMEBFN-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(CNC(=O)C23C4=C5C6=C2[Re+9]5643(C#[O+])(C#[O+])C#[O+])cc1,
+[C][C][C][C][C][C][=C][C][C][=C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C],CCCCCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,7.599999999999999,WSXMIFGRYXQZQZ-UHFFFAOYSA-N,11707590.0,"This molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It has a role as an antigen. It is functionally related to an alpha-D-galactose.",,CCCCCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,
+[O][=C][Branch1][#Branch2][N][O][C][C][Branch1][C][O][C][O][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F],O=C(NOCC(O)CO)c1oc2ccncc2c1Nc1ccc(I)cc1F,7.599999999999999,MOKOPMFVODBALH-UHFFFAOYSA-N,24743899.0,"cid is 24743899,compound_name is N-{[(2r)-2,3-Dihydroxypropyl]oxy}-3-[(2-Fluoro-4-Iodophenyl)amino]furo[3,2-C]pyridine-2-Carboxamide,cid_paras is 24743899,Molecular_Weight is 487.22,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 487.00405,Monoisotopic_Mass is 487.00405,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 505.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NOCC(O)CO)c1oc2ccncc2c1Nc1ccc(I)cc1F,
+[N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],Nc1c2ccccc2nc2ccccc12,7.599999999999999,XJGFWWJLMVZSIG-UHFFFAOYSA-N,7019.0,This molecule appears as yellow needles. Free soluble in alcohol.,CHEMBL43184,,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][NH1][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=Ring1][#Branch2][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1][O][C],COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1OC,7.599999999999999,UIEXDKQSWATHMD-UHFFFAOYSA-N,,,CHEMBL3109932,,401103.0
+[C][C][C][Branch1][Ring1][NH2+1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Ring1][Branch2][C][O][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch2][#Branch1][=Branch1][C][C][C][C][C][=C][C][=C][Branch2][=Branch1][=Branch1][C][C][C][C][N][C][=C][Branch2][Branch1][#Branch1][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Branch1][Ring1][C][O][C][Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][NH2+1][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring2][Ring2][C][=C][Ring2][Ring2][=C][N][=N][Ring2][Branch1][#Branch1],CCC([NH2+]C)C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc(C(NC(=O)C4CCC5CCC(CO)C(NC(=O)C(CC)[NH2+]C)C(=O)N54)c4ccccc4)nn3)cc2)nn1,7.599999999999999,XKEIDWZKJDOBEL-UHFFFAOYSA-P,,,,CCC([NH2+]C)C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc(C(NC(=O)C4CCC5CCC(CO)C(NC(=O)C(CC)[NH2+]C)C(=O)N54)c4ccccc4)nn3)cc2)nn1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][N][C][=N][N][=C][Branch2][Ring1][Branch2][C][=C][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][Ring1][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring2][Ring1][P],CS(=O)(=O)c1ccc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,7.599999999999999,HIWVLHPKZNBSBE-UHFFFAOYSA-N,,,CHEMBL5723351,,
+[C][C][=Branch1][=C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O-1][C][=C][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],CC(=CC=CC(C)=CC(=O)[O-])C=C1CCC(C)c2ccccc21,7.599999999999999,IUAWGSHMQSZQSY-UHFFFAOYSA-M,,,,CC(=CC=CC(C)=CC(=O)[O-])C=C1CCC(C)c2ccccc21,
+[C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][C][N][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][#C][C][C][C][C][C][Ring1][Branch1],CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1,7.599999999999999,XQVVPGYIWAGRNI-UHFFFAOYSA-O,,,,CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][#C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][O][C],CC(=O)N1c2ccc(-c3ccc(C(=O)[O-])cc3)cc2C(Nc2ccc(Cl)cc2)CC1C,7.599999999999999,FAWSUKOIROHXAP-UHFFFAOYSA-M,,,,CC(=O)N1c2ccc(-c3ccc(C(=O)[O-])cc3)cc2C(Nc2ccc(Cl)cc2)CC1C,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][#C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][O][C],CC(=O)N1c2ccc(-c3ccc(C(=O)[O-])cc3)cc2C(Nc2ccc(Cl)cc2)CC1C,7.599999999999999,FAWSUKOIROHXAP-UHFFFAOYSA-M,,,,CC(=O)N1c2ccc(-c3ccc(C(=O)[O-])cc3)cc2C(Nc2ccc(Cl)cc2)CC1C,
+[C][C][O][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],Cc1o[nH]c(=O)c1CC([NH3+])C(=O)[O-],7.61,UUDAMDVQRQNNHZ-UHFFFAOYSA-N,1221.0,This molecule is a non-proteinogenic alpha-amino acid.,CHEMBL13378,,4261.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][O][S][Branch1][C][N][=Branch1][C][=O][=O],NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O,7.61,XPDWKENHTJHZSC-UHFFFAOYSA-N,,,CHEMBL171476,,101096.0
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-],7.61,BQVDCZQTFQFZJW-UHFFFAOYSA-M,,,,CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[N][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][#C][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=N][C][Ring1][S][=N][Ring2][Ring1][Branch1],Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1,7.61,RSPDQFOJWPXTPN-UHFFFAOYSA-N,,,CHEMBL145979,,89280.0
+[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring2][#Branch1][C][C][Branch1][C][O][C][NH1+1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC(c1ccccc1)C(CC(O)C[NH+]1CC[NH+](Cc2cccnc2)CC1C(=O)NC(C)(C)C)C(=O)NC1c2ccccc2CC1O,7.62,AITMPVIQUIXEST-UHFFFAOYSA-P,,,,CC(c1ccccc1)C(CC(O)C[NH+]1CC[NH+](Cc2cccnc2)CC1C(=O)NC(C)(C)C)C(=O)NC1c2ccccc2CC1O,
+[O][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=CN(c1ccccc1)c1ccccc1,7.62,DCNUQRBLZWSGAV-UHFFFAOYSA-N,,,,O=CN(c1ccccc1)c1ccccc1,
+[C][NH1+1][C][C][C][N][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2][C][Branch1][C][N][=O][S][C][=Ring2][Ring1][=C][C][Ring2][Ring2][C],C[NH+]1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(N)=O)sc2C1,7.62,OVHHNKPYYVQCLN-UHFFFAOYSA-O,,,,C[NH+]1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(N)=O)sc2C1,
+[C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][F],Cc1cc(S(=O)(=O)NC(C(=O)NO)C2CCOCC2)ccc1F,7.62,LUCFRFDOOYLALP-UHFFFAOYSA-N,,,,Cc1cc(S(=O)(=O)NC(C(=O)NO)C2CCOCC2)ccc1F,
+[C][C][C][C][C][Branch2][#Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][Branch1][C][N][=O],CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)[NH2+]CC(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O,7.62,SGWAZUZKMXHYMB-UHFFFAOYSA-P,,,,CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)[NH2+]CC(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O,
+[C][C][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][O][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1,7.62,NNPCFFIJVKYGHR-UHFFFAOYSA-N,,,CHEMBL400754,,
+[C][C][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][O][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1,7.62,NNPCFFIJVKYGHR-UHFFFAOYSA-N,,,CHEMBL400754,,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,7.62,BJJPNOGMLLUCER-UHFFFAOYSA-N,21871574.0,"cid is 21871574,compound_name is benzyl N-[1-[[1-[[3,4-dihydroxy-5-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate,cid_paras is 21871574,Molecular_Weight is 909.1,XLogP3 is 6.4,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 25,Exact_Mass is 908.46839226,Monoisotopic_Mass is 908.46839226,Topological_Polar_Surface_Area is 234,""Unit"":""Ų"",Heavy_Atom_Count is 66,Formal_Charge is 0,Complexity is 1400.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 8,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,
+[C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],CNC(=O)CCC(=O)NC(Cc1ccccc1)C(O)CN(CC1CC1)S(=O)(=O)c1cccc(OC)c1,7.62,XCGCXCBWFPNYSI-UHFFFAOYSA-N,15947593.0,"cid is 15947593,compound_name is N-[(1s,2r)-1-Benzyl-3-{(Cyclopropylmethyl)[(3-Methoxyphenyl)sulfonyl]amino}-2-Hydroxypropyl]-N'-Methylsuccinamide,cid_paras is 15947593,Molecular_Weight is 517.6,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 14,Exact_Mass is 517.22465702,Monoisotopic_Mass is 517.22465702,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 807,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CNC(=O)CCC(=O)NC(Cc1ccccc1)C(O)CN(CC1CC1)S(=O)(=O)c1cccc(OC)c1,
+[C][C][NH1+1][C][C][N][Branch2][Ring1][=C][C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],CC[NH+]1CCN(c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)CC1,7.62,BIFHJPUTQBOBGJ-UHFFFAOYSA-O,,,,CC[NH+]1CCN(c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)CC1,
+[C][C][=Branch1][Branch2][=N][N][C][Branch1][C][N][=NH2+1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][NH1][Ring1][N][C][=C][Ring2][Ring1][Branch1],CC(=NNC(N)=[NH2+])c1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1,7.62,ZKHRFTLMLVMQMS-UHFFFAOYSA-O,,,,CC(=NNC(N)=[NH2+])c1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1,
+[O][=C][C][C][C][C][C][C][=N][N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][=Branch1][#Branch1][=N][C][=Ring1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch2],O=C1CCCCc2cnn3c(NC4CC4)nc(nc23)Nc2cccc(c2)N1,7.62,HIJNSOUPEZHEMC-UHFFFAOYSA-N,,,CHEMBL404508,,
+[C][C][Branch2][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-],7.62,LVONWXACRNGHPH-UHFFFAOYSA-M,,,,CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-],
+[C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch2][Branch1][=Branch1][C][C][=N][N][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][=C][C][=N][C][=Ring2][Ring1][N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring2][C],C[NH+](C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1,7.62,AIWJVLQNYNCDSL-UHFFFAOYSA-O,,,,C[NH+](C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1,
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch2][Ring1][=Branch2][O][C][O][C][Branch1][C][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][Ring1][=Branch2][N][C][Branch1][C][C][=O][C][Ring2][Ring1][#Branch1][O],CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COC1OC(CO)C(O)C(OC2OC(C)C([NH3+])C(O)C2NC(C)=O)C1O,7.62,QKFCFILLOPVIOX-UHFFFAOYSA-O,,,,CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COC1OC(CO)C(O)C(OC2OC(C)C([NH3+])C(O)C2NC(C)=O)C1O,
+[O][=C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Ring2][=C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring1][P],O=C1NC(=O)C(=Cc2cccc(C(F)(F)F)c2)S1,7.62,NGJLOFCOEOHFKQ-UHFFFAOYSA-N,,,CHEMBL3183803,,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2],COc1cccc(CNC(=O)c2nc3sccc3c(=O)[nH]2)c1,7.62,JBLVGKQIAQNLEM-UHFFFAOYSA-N,,,CHEMBL3337881,,428102.0
+[O][=C][NH1][C][S][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],O=c1[nH]c2sccc2c2ccccc12,7.62,LQJVOLSLAFIXSV-UHFFFAOYSA-N,,,CHEMBL3108871,,400707.0
+[C][C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=N][Ring1][O][=C][Branch1][C][C][C][=C][Ring2][Ring1][=N][C][Branch1][C][N][=O],CCC(C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O,7.62,LHGWWAFKVCIILM-UHFFFAOYSA-N,60147023.0,This molecule has been used in trials studying the treatment of Cancer and Melanoma.,,CCC(C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O,
+[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#C][O][C][C][=C][N][Branch2][Ring1][Ring1][C][C][C][C][=C][C][Branch1][Ring2][C][Ring1][#Branch1][N+1][Ring1][=Branch1][Branch1][C][C][C][N][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],Cn1c(=O)cc(OCc2cn(C3CC4C=CC(C3)[N+]4(C)C)nn2)c2ccccc21,7.62,HCQQOYVGEOVPRE-UHFFFAOYSA-N,,,,Cn1c(=O)cc(OCc2cn(C3CC4C=CC(C3)[N+]4(C)C)nn2)c2ccccc21,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Branch1][Ring1][=O],CC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CCCCCCCNC(=O)C2CCCN2C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,7.62,MEYYIZALDRYBJG-UHFFFAOYSA-P,,,,CC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CCCCCCCNC(=O)C2CCCN2C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,
+[C][NH1+1][Branch1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring1][N][N][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][N][=C][N][=C][Ring2][Ring1][=Branch2][O][Ring2][Ring1][N][C][=C][Ring2][Ring2][C],C[NH+](C)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1,7.62,GJFJLQXYFZSVOD-UHFFFAOYSA-O,,,,C[NH+](C)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=O],CN1C(=[NH2+])NC2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)C1=O,7.62,MPQDZTDGJUCWQL-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)C1=O,
+[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S],COc1ccc(Cl)cc1NCC(=O)NC1CCC(n2c(=O)[nH]c3ccccc32)CC1,7.62,ACLPRRFIFVCSJV-UHFFFAOYSA-N,,,,COc1ccc(Cl)cc1NCC(=O)NC1CCC(n2c(=O)[nH]c3ccccc32)CC1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO,7.62,BJCLOXWGWKEQQW-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO,
+[O][=C][Branch1][O][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,7.62,KPBNHDGDUADAGP-UHFFFAOYSA-N,6914657.0,This molecule is a member of benzamides and a N-acylpiperidine.,CHEMBL2131289,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1],NC(=[NH2+])c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1,7.63,KKJYVDXDZURHMA-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1,
+[NH3+1][C][Branch1][P][C][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-],7.63,DBWPFHJYSTVBCZ-UHFFFAOYSA-N,,,,[NH3+]C(Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-],
+[C][C][Branch1][C][C][C][NH2+1][C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2],CC(C)C1[NH2+]CCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,7.63,DARQQJKHXPXSRO-UHFFFAOYSA-P,,,,CC(C)C1[NH2+]CCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,
+[C][N+1][C][C][N][Branch2][Ring2][S][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][Ring1][Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P],C[N+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)C(O)c3ccccc3)C4)cc2)CC1,7.63,GGZWJMWFGBQHFW-UHFFFAOYSA-N,,,,C[N+]1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)C(O)c3ccccc3)C4)cc2)CC1,
+[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],COC(=O)CCCCCCCCOC1OC(CO)C(O)C(O)C1O,7.63,ZJZBQHWSENWEMY-UHFFFAOYSA-N,20303878.0,"cid is 20303878,compound_name is Methyl 9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate,cid_paras is 20303878,Molecular_Weight is 350.4,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 12,Exact_Mass is 350.19406791,Monoisotopic_Mass is 350.19406791,Topological_Polar_Surface_Area is 126,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 351.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC(=O)CCCCCCCCOC1OC(CO)C(O)C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1][Ring1][N][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1,7.639999999999999,QZKOOEFIMWKZPK-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1,
+[O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br],Oc1c(Br)cc(Br)cc1Br,7.639999999999999,BSWWXRFVMJHFBN-UHFFFAOYSA-N,1483.0,"Soft, long, white crystals with a bromine odor. (NTP, 1992)",CHEMBL220087,,
+[C][=C][C][NH1+1][Branch1][C][C][C][C][=C][C][O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][O][C][Ring1][N][=C][Ring1][S],C=CC[NH+](C)CC=CCOc1ccc2c(-c3ccc(Br)cc3)coc2c1,7.639999999999999,KCNKJCHARANTIP-UHFFFAOYSA-O,,,,C=CC[NH+](C)CC=CCOc1ccc2c(-c3ccc(Br)cc3)coc2c1,
+[C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][O][C][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2ccncc2)c1,7.639999999999999,MPTWCWHNLVMCRW-UHFFFAOYSA-N,,,CHEMBL24097,,10908.0
+[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=N][Ring2][Ring1][Branch1],Cc1cccc(-c2n[nH]cc2-c2ccc3ncccc3n2)n1,7.639999999999999,LBPKYPYHDKKRFS-UHFFFAOYSA-N,449054.0,This molecule is a pyrazolopyridine.,CHEMBL185238,,109053.0
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][NH2+1][C][C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]CC2COc2ccc3c(c2)NCCC3)cc1,7.639999999999999,JXFXZCANEQOOHW-UHFFFAOYSA-O,,,,COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]CC2COc2ccc3c(c2)NCCC3)cc1,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][=N][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C],O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,7.639999999999999,BQSKQGGQDUBLNS-UHFFFAOYSA-N,,,CHEMBL208472,,127129.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C],NS(=O)(=O)c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1,7.639999999999999,RMCYKIOWPVOBJX-UHFFFAOYSA-N,23424116.0,"cid is 23424116,compound_name is 4-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylamino)-benzenesulfonamide,cid_paras is 23424116,Molecular_Weight is 334.35,XLogP3 is -1.7,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 4,Exact_Mass is 334.08347209,Monoisotopic_Mass is 334.08347209,Topological_Polar_Surface_Area is 171,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 461.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1,
+[O][=C][Branch1][C][O-1][C][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][#C][=O],O=C([O-])CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O,7.639999999999999,JDARUOOLJCFUOY-UHFFFAOYSA-M,,,,O=C([O-])CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O,
+[C][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring2][Ring2][Ring2][Ring2][#Branch1],CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(OC)c3)cc21,7.639999999999999,BARAICYUEPEIRD-UHFFFAOYSA-O,,,,CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(OC)c3)cc21,
+[C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCNS(=O)(=O)c1ccccc1,7.639999999999999,IPRJXAGUEGOFGG-UHFFFAOYSA-N,19241.0,This molecule is a sulfonamide that is benzenesulfonamide substituted by a butyl group at the nitrogen atom. It has been isolated from the plant Prunus africana and has been shown to exhibit antiandrogenic activity. It has a role as a neurotoxin and a plant metabolite.,CHEMBL479880,,
+[C][C][O][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],Cc1o[nH]c(=O)c1CC([NH3+])C(=O)[O-],7.639999999999999,UUDAMDVQRQNNHZ-UHFFFAOYSA-N,1221.0,This molecule is a non-proteinogenic alpha-amino acid.,CHEMBL13378,,4261.0
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][C][=C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][C][=C][C][=C][C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch2][C][C][=C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1],NC(=[NH2+])NCCCC(NC(=O)C(CC=CCNC(=O)Cc1ccc(C2C=CC=CC2)cc1)NC(=O)CC1C=CC(C2C=CCCC2)CC1)C(=O)NC(CC1C=CC(=O)CC1)C(=O)NCCC1CCCCC1,7.639999999999999,ABZZNSODPNZBBD-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC(NC(=O)C(CC=CCNC(=O)Cc1ccc(C2C=CC=CC2)cc1)NC(=O)CC1C=CC(C2C=CCCC2)CC1)C(=O)NC(CC1C=CC(=O)CC1)C(=O)NCCC1CCCCC1,
+[O][=C][Branch1][Ring1][C][O][N][C][C][C][Branch2][Ring1][=N][C][NH1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,7.639999999999999,CATQHDWESBRRQA-UHFFFAOYSA-N,9865587.0,"These molecules is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a primary alcohol.",CHEMBL1090173,,
+[C][O][C][=C][C][=C][Branch1][=N][N][C][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Branch1][=N][N][C][C][C][N+1][Branch1][C][C][C][C][Ring1][Branch2][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N+1][Branch1][C][C][C],COc1cc2c(NC3CC[N+](C)CC3)nc(N3CCC[N+](C)CC3)nc2cc1OCCC[N+](C)C,7.639999999999999,HKIOKDVNHVMWOC-UHFFFAOYSA-N,,,,COc1cc2c(NC3CC[N+](C)CC3)nc(N3CCC[N+](C)CC3)nc2cc1OCCC[N+](C)C,
+[C][O][C][=C][C][=C][NH1][N][Branch1][S][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1],COc1ccc2[nH]n(CC3(C)NC(=O)NC3=O)c(=O)c2c1,7.639999999999999,PIEMRKVLYXWKFP-UHFFFAOYSA-N,11716217.0,"cid is 11716217,compound_name is 5-((5-methoxy-3-oxo-1H-indazol-2(3H)-yl)methyl)-5-methylimidazolidine-2,4-dione,cid_paras is 11716217,Molecular_Weight is 290.27,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 290.10150494,Monoisotopic_Mass is 290.10150494,Topological_Polar_Surface_Area is 99.8,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 497,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1078396,,216030.0
+[C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][C][=N][C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N],CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,7.639999999999999,ZYQXEVJIFYIBHZ-UHFFFAOYSA-N,11620908.0,"This molecule is an orally bioavailable, small molecule and dual kinase inhibitor of human epidermal growth factor receptors 1 (EGFR/ErbB1) and 2 (HER2/ErbB2), with potential antineoplastic activity. EGFR/HER2 kinase inhibitor TAK-285 binds to and inhibits EGFR and HER2, which may result in the inhibition of tumor growth and angiogenesis, and tumor regression in EGFR/HER2-expressing tumors. This agent may be active against EGFR/HER2-expressing tumor cells that are resistant to trastuzumab. EGFR and HER2, receptor tyrosine kinases overexpressed in a variety of tumor cell types, play major roles in tumor cell proliferation and tumor vascularization. In addition, TAK-285 appears to pass the blood brain barrier (BBB) and does not appear to be a substrate for efflux pumps.",CHEMBL1614725,,315467.0
+[C][S][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-],7.639999999999999,AWPLYTCEHNMVNJ-UHFFFAOYSA-L,,,,CSCCC(NC(=O)NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-],
+[O][=C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=C][Ring1][S][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1,7.639999999999999,YGKPLXQSJLTMCO-UHFFFAOYSA-N,,,,O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1,
+[C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][C][=Branch1][C][=NH2+1][O][C][C][Ring2][Ring1][=Branch2][Branch1][C][F][F],CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OCC1(F)F,7.639999999999999,DVMUZHLUMHPCGZ-UHFFFAOYSA-O,,,,CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OCC1(F)F,
+[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][=N],CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1,7.639999999999999,UAXHPOBBKRWJGA-UHFFFAOYSA-N,135565159.0,"This molecule is an orally bioavailable inhibitor of the class I phosphatidylinositol 3-kinase (PI3K) beta isoform with potential antineoplastic activity. PI3K beta inhibitor SAR260301 selectively inhibits PI3K beta kinase activity in the PI3K/Akt/mTOR pathway, which may result in apoptosis and growth inhibition in PI3K beta-expressing and/or phosphatase and tensin homolog (PTEN)-deficient tumor cells. Dysregulation of the PI3K/Akt/mTOR pathway is frequently found in solid tumors and contributes to increased tumor cell growth, tumor cell survival, and resistance to both chemotherapy and radiotherapy. PI3K beta is the p110-beta catalytic subunit of the class I PI3K. PTEN, a tumor suppressor protein and negative regulator of PI3K activity, is often mutated in a variety of cancer cells. By specifically targeting class I PI3K beta, this agent may be more efficacious and less toxic than pan-PI3K inhibitors.",CHEMBL3112862,,401514.0
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=O][C][C][Branch1][C][C][C],CC(=O)NC(Cc1cccnc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)NC(CCC(C)C)C(=O)NC(CC(=O)[O-])C(C)=O)CC(C)C,7.639999999999999,PLNOIGJLBMSPEL-UHFFFAOYSA-L,,,,CC(=O)NC(Cc1cccnc1)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)NC(CCC(C)C)C(=O)NC(CC(=O)[O-])C(C)=O)CC(C)C,
+[C][C][C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Branch1][O][C][C][F][=C][Ring1][N][=N][C][=Ring1][P][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2],CCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1,7.639999999999999,BLYJASYJWHXVPZ-UHFFFAOYSA-N,,,CHEMBL2426598,,393139.0
+[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][=C][Ring1][Ring1][=C][C][=C][Ring1][N][C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2],CCOC(=O)n1ccc2ccc(C(=O)Nc3cc(C(=O)NC4C=C4)ccc3C)cc21,7.639999999999999,JTZNUYIUSPMXIF-UHFFFAOYSA-N,,,,CCOC(=O)n1ccc2ccc(C(=O)Nc3cc(C(=O)NC4C=C4)ccc3C)cc21,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][Ring2][Branch2][#Branch2][=O],CCC(C)C1NC(=O)C(Cc2c[nH]cn2)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C2CCCN2C(=O)CNC1=O,7.639999999999999,KZAOAFKRSKVMSQ-UHFFFAOYSA-P,,,,CCC(C)C1NC(=O)C(Cc2c[nH]cn2)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C2CCCN2C(=O)CNC1=O,
+[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],Oc1c(Cl)cc(Cl)cc1Cl,7.639999999999999,LINPIYWFGCPVIE-UHFFFAOYSA-N,6914.0,"This molecule appears as yellow to pinkish-orange needles or orange fluffy solid. Strong phenolic odor. (NTP, 1992)",CHEMBL309917,,
+[O][=C][Branch2][Ring2][Branch2][C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][O][C][C][Ring2][Ring1][=Branch1][N][O],O=C(CC1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1)NO,7.639999999999999,ARIRIZBKMKMEBD-UHFFFAOYSA-N,,,CHEMBL1235735,,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCC(O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1,7.66,CSMMCRVALYBCPM-UHFFFAOYSA-N,10722050.0,"cid is 10722050,compound_name is benzyl N-[(2S)-1-[[2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate,cid_paras is 10722050,Molecular_Weight is 584.7,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 18,Exact_Mass is 584.32099976,Monoisotopic_Mass is 584.32099976,Topological_Polar_Surface_Area is 155,""Unit"":""Ų"",Heavy_Atom_Count is 42,Formal_Charge is 0,Complexity is 760,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCC(O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1,
+[N][C][=N][C][=C][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][C][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=C][Ring2][Ring1][#Branch2],Nc1nccc2ccc(CN3CCC(NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12,7.66,NVKDOURNRJCKJE-UHFFFAOYSA-N,,,,Nc1nccc2ccc(CN3CCC(NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12,
+[C][C][Branch1][C][C][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-])C(C)O)C(C)C,7.66,SHYSHCGJNPEXQE-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-])C(C)O)C(C)C,
+[C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1],CC(=O)NC(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)[O-],7.66,URRKGBLRIVECAH-UHFFFAOYSA-K,,,,CC(=O)NC(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)[O-],
+[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][O],O=C1Nc2ccccc2C1=C1Nc2ccccc2C1=NO,7.66,HBDSHCUSXQATPO-UHFFFAOYSA-N,,,,O=C1Nc2ccccc2C1=C1Nc2ccccc2C1=NO,
+[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][=C][C][=N][Ring2][Ring1][N],CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,7.66,MLDQJTXFUGDVEO-UHFFFAOYSA-N,216239.0,"This molecule is an oral multi-kinase inhibitor that is used in the therapy of advanced renal cell, liver and thyroid cancer. This molecule has been associated with a low rate of transient elevations in serum aminotransferase levels during therapy that are generally mild and asymptomatic. This molecule has also been linked to rare instances of clinically apparent liver injury which can be severe and even fatal.",CHEMBL1336,,
+[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][O][Ring1][P][=C][Ring2][Ring1][#Branch2],CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1,7.66,HTIZPBXCJPQDEM-UHFFFAOYSA-N,,,CHEMBL194176,,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,7.66,QLOIOASGERKBSU-UHFFFAOYSA-N,6102733.0,"cid is 6102733,compound_name is Cbz-D-Ala-Val-Phe-ol,cid_paras is 6102733,Molecular_Weight is 455.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 455.24202116,Monoisotopic_Mass is 455.24202116,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 615,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][P][C][C][C][C][NH1+1][Ring1][Branch1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(C(F)F)C3C3CCC[NH+]32)cc1,7.66,NZWWYNXVMVTCCT-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(C(F)F)C3C3CCC[NH+]32)cc1,
+[C][C][C][C][C][C][C][C][S][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],CCCCCCCCSCC(O)C(F)(F)F,7.66,NYQQLQHJFSOKJP-UHFFFAOYSA-N,23586157.0,"cid is 23586157,compound_name is (S)-1,1,1-Trifluoro-3-(octylthio)-2-propanol,cid_paras is 23586157,Molecular_Weight is 258.35,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 9,Exact_Mass is 258.12652095,Monoisotopic_Mass is 258.12652095,Topological_Polar_Surface_Area is 45.5,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 162.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCCSCC(O)C(F)(F)F,
+[N][=C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][Ring1][#C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][P],N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3)CC2)CC1,7.66,JSCXGRUVBVSETN-UHFFFAOYSA-N,,,,N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3)CC2)CC1,
+[C][C][C][Branch2][Ring1][Ring2][C][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][C][O][=C][Ring1][=Branch2][I][C][=Branch1][C][=O][O-1],CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-],7.66,GOIQOQCNFWYSTQ-UHFFFAOYSA-M,140821778.0,"cid is 140821778,compound_name is 2-[(3-Hydroxy-2,4,6-triiodophenyl)methyl]butanoate,cid_paras is 140821778,Molecular_Weight is 570.91,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 570.7764,Monoisotopic_Mass is 570.7764,Topological_Polar_Surface_Area is 60.4,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is -1.0,Complexity is 269.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-],
+[N][=C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][Ring1][#C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][P],N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3)CC2)CC1,7.66,JSCXGRUVBVSETN-UHFFFAOYSA-N,,,,N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3)CC2)CC1,
+[C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],Cn1nc(C(=O)NC2CC3CCCC(C2)[NH+]3C)c2ccccc21,7.66,MFWNKCLOYSRHCJ-UHFFFAOYSA-O,,,,Cn1nc(C(=O)NC2CC3CCCC(C2)[NH+]3C)c2ccccc21,
+[C][C][Branch1][C][C][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][O][=C][Branch2][Ring1][S][C][=N][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P][C][Ring2][Ring1][=N][=O],CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O,7.66,UNKTYNIAIAATDF-UHFFFAOYSA-N,,,CHEMBL401825,,
+[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][=N][C][=C][Branch1][P][C][C][N][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][S][Ring1][P],O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,7.66,JJHXPDTVQKWKHA-UHFFFAOYSA-N,,,CHEMBL472193,,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-],7.66,FUJDJURUVMMEDF-UHFFFAOYSA-K,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C)C(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring2][C],CC1CCCCCCCCC(=O)N(C)C(C)C(=O)NC(C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1,7.66,LHBBUGLYVFZUTH-UHFFFAOYSA-O,,,,CC1CCCCCCCCC(=O)N(C)C(C)C(=O)NC(C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1,
+[C][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][#N][C][C][Ring1][O][N][Branch1][C][C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12,7.66,UJLAWZDWDVHWOW-UHFFFAOYSA-N,9818231.0,"CID is 9818231,compound_name is racemic-Tasocitinib,cid_paras is 9818231,Molecular_Weight is 312.37,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 312.16985928,Monoisotopic_Mass is 312.16985928,Topological_Polar_Surface_Area is 88.9,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 488.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL234085,,
+[C][C][NH1][C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][Branch1][C][N][=O],Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(N)=O,7.66,WAHDFFHPBSCPOQ-UHFFFAOYSA-N,,,,Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(N)=O,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][=C][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][=N][C][=Ring1][=C][Ring1][P],Cc1ccccc1-n1ncc2c(=O)[nH]c(CC(C)C(F)(F)F)nc21,7.66,MEHMZERICUDVHA-UHFFFAOYSA-N,,,,Cc1ccccc1-n1ncc2c(=O)[nH]c(CC(C)C(F)(F)F)nc21,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=C][N][=C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][O][Ring2][Ring1][Branch1][=N][Ring2][Ring1][O],O=C([O-])c1cccc(-c2cnc(C(O)CCc3ccc(-c4ccccc4)cc3)o2)n1,7.66,RCWLHVQRMWRNKS-UHFFFAOYSA-M,,,,O=C([O-])c1cccc(-c2cnc(C(O)CCc3ccc(-c4ccccc4)cc3)o2)n1,
+[C][C][S][C][C][=N][C][=N][C][Branch2][Ring2][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N],CC1SCc2ncnc(N3CCN(C(=O)C([NH3+])Cc4c[nH]c5ccccc45)CC3)c21,7.66,JGLUXTFIRPYAQV-UHFFFAOYSA-O,,,,CC1SCc2ncnc(N3CCN(C(=O)C([NH3+])Cc4c[nH]c5ccccc45)CC3)c21,
+[C][NH1+1][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][C][Ring2][Ring1][=C][=O],C[NH+](C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O,7.66,SIUIQMQVKUUQQF-UHFFFAOYSA-O,,,,C[NH+](C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O,
+[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][=C][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC(C2CC2)Oc2ccc(CC(C)(C)C)cc21,7.66,IBLLHMQPQAMFLM-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC(C2CC2)Oc2ccc(CC(C)(C)C)cc21,
+[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][S][C][=C][Ring1][=C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][O],CCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCN(C(=O)OCC)C2,7.66,ZDMGIZFQKKDWAO-UHFFFAOYSA-N,,,CHEMBL1922946,,339783.0
+[O][=C][N][=C][Branch2][Ring1][O][N][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Ring1][=Branch2][C][C][Ring1][S][S][C][Ring2][Ring1][Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],O=C1N=C(N2CC[NH+](Cc3ccc(B(O)O)cc3)CC2)SC1=Cc1ccc(Cl)c(Cl)c1,7.66,CKUAZJLGUCZSNN-UHFFFAOYSA-O,,,,O=C1N=C(N2CC[NH+](Cc3ccc(B(O)O)cc3)CC2)SC1=Cc1ccc(Cl)c(Cl)c1,
+[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][Ring1][Branch1][C][O][N][=C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CNC(=O)NC(=[NH2+])NCCCC(NC(=O)Cn1nncc1CON=Cc1ccnc2ccccc12)C(=O)N(Cc1ccccc1)Cc1ccccc1,7.66,YASCYEPUKAYRJI-UHFFFAOYSA-O,,,,CNC(=O)NC(=[NH2+])NCCCC(NC(=O)Cn1nncc1CON=Cc1ccnc2ccccc12)C(=O)N(Cc1ccccc1)Cc1ccccc1,
+[C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch2][Ring1][#C][O][C][=C][N][=C][NH1][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O],CC(=O)NC1CCc2ccc(Oc3cnc4[nH]cc(C(=O)NC(C)C5CC5)c4n3)cc21,7.66,ZLMYXZMBDPHCEG-UHFFFAOYSA-N,,,,CC(=O)NC1CCc2ccc(Oc3cnc4[nH]cc(C(=O)NC(C)C5CC5)c4n3)cc21,
+[C][O][C][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][=C][N][=C][Ring2][Ring1][=Branch1][N],COCCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[N+](C)CC3)cc2)cnc1N,7.66,OTBSDPCNTMUNPX-UHFFFAOYSA-N,,,,COCCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[N+](C)CC3)cc2)cnc1N,
+[C][O][C][C][O][C][C][O][C][C][O][C][C][Ring1][Branch2][O][C][C][O][C],COCCOC1COCCOCC1OCCOC,7.66,TWCCITYCGPHWQR-UHFFFAOYSA-N,,,,COCCOC1COCCOCC1OCCOC,
+[C][C][C][Branch1][#C][NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][NH3+1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][F],CCC([NH2+]C(C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F,7.66,MPOXTYMLTZWDMB-UHFFFAOYSA-P,,,,CCC([NH2+]C(C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F,
+[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][N][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][=N][C][=C][Ring2][Ring1][#Branch1][C][#N][S][Ring2][Ring1][#C],CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1,7.66,SSEDQERECATUBR-UHFFFAOYSA-N,,,CHEMBL2312189,,373974.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][#C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][O][C],CC(=O)N1c2ccc(-c3ccc(C(=O)[O-])cc3)cc2C(Nc2ccc(Cl)cc2)CC1C,7.66,FAWSUKOIROHXAP-UHFFFAOYSA-M,,,,CC(=O)N1c2ccc(-c3ccc(C(=O)[O-])cc3)cc2C(Nc2ccc(Cl)cc2)CC1C,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][N][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring2][Ring1][=N],CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnco2)n3C(=O)OC(C)(C)C)c(Cl)c1,7.66,VGVIWBCNXYVLQY-UHFFFAOYSA-N,,,CHEMBL3109940,,401111.0
+[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Branch2][Ring2][Ring1][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][Ring2][N][Ring2][Ring1][N][C],Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)n1C,7.66,GTPKZTQLTICGMS-UHFFFAOYSA-O,,,,Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)n1C,
+[C][C][Branch1][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][Ring1][N][C][C][Ring2][Ring1][C],CC(C)[NH+]1CCCC1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,7.66,XDHQVHVOFHWRNB-UHFFFAOYSA-O,,,,CC(C)[NH+]1CCCC1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1,
+[N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring1][=N],NC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c21,7.66,UDFCLWFXSYGXAC-UHFFFAOYSA-N,,,CHEMBL594576,,
+[O][=C][Branch2][Branch1][Ring2][N][C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1,7.66,OXWKLJPAKUDPJY-UHFFFAOYSA-N,,,,O=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1,
+[O][=C][Branch2][Branch1][Ring2][N][C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],O=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1,7.66,OXWKLJPAKUDPJY-UHFFFAOYSA-N,,,,O=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1,
+[C][C][Branch1][C][C][C][N][C][=Branch2][Ring2][Branch1][=N+1][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=N][C][S][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring1][=C][=Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch2],CC1(C)CNC(=[N+]2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1,7.66,SFDROHXKTATJBI-UHFFFAOYSA-O,,,,CC1(C)CNC(=[N+]2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1,
+[C][C][Branch1][C][C][C][C][Branch2][P][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][#Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][S][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][Branch1][C][C][O][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(C)NC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)[O-])c1)C(C)O)C(N)=O,7.66,KPCWXAWGNZFNOQ-UHFFFAOYSA-H,,,,CC(C)CC(NC(=O)C(C)NC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)[O-])c1)C(C)O)C(N)=O,
+[NH3+1][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],7.66,HNDVDQJCIGZPNO-UHFFFAOYSA-N,773.0,"This molecule is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).",,[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],
+[NH3+1][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],7.66,HNDVDQJCIGZPNO-UHFFFAOYSA-N,773.0,"This molecule is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).",,[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],
+[O][=C][Branch2][Ring2][#Branch1][N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Branch1][N][C][=N][C][=C][S][Ring1][Branch1],O=C(Nc1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)Nc1nccs1,7.66,NJPVZSIGDRLLTD-UHFFFAOYSA-N,,,,O=C(Nc1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)Nc1nccs1,
+[C][C][=C][C][Branch2][Ring1][=C][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=N][Ring1][P][=N][C][Branch1][Branch2][N][C][Branch1][C][C][C][O][=N][Ring2][Ring1][=N],Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(NC(C)CO)n1,7.66,SMUCRZPXLSRBNU-UHFFFAOYSA-N,,,,Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(NC(C)CO)n1,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,7.66,QLOIOASGERKBSU-UHFFFAOYSA-N,6102733.0,"cid is 6102733,compound_name is Cbz-D-Ala-Val-Phe-ol,cid_paras is 6102733,Molecular_Weight is 455.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 455.24202116,Monoisotopic_Mass is 455.24202116,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 615,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,
+[C][C][C][C][C][Branch1][C][O][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][NH1+1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],CC1CCC(O)C1NC(=O)C(Cc1ccccc1)CC(O)C[NH+]1CCN(C(=O)C=Cc2cccnc2)CC1C(=O)NC(C)(C)C,7.67,MZRXCKYLBGADET-UHFFFAOYSA-O,,,,CC1CCC(O)C1NC(=O)C(Cc1ccccc1)CC(O)C[NH+]1CCN(C(=O)C=Cc2cccnc2)CC1C(=O)NC(C)(C)C,
+[C][S][C][C][C][Branch2][#Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])C(C)C)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-],7.67,WYMXCTRWZRCAAW-UHFFFAOYSA-S,,,,CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])C(C)C)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][=Branch1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=O],CC(C)CC(NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C=O,7.679999999999999,PSIMNODNPFYVGS-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C=O,
+[C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,7.679999999999999,PMATZTZNYRCHOR-UHFFFAOYSA-N,2909.0,"This molecule appears as white prismatic needles (from acetone) or white powder. (NTP, 1992)",,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,7.679999999999999,QGXBDMJGAMFCBF-UHFFFAOYSA-N,225.0,This molecule is a natural product found in Arabidopsis thaliana with data available.,CHEMBL4744187,,
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][N+1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1],C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,7.679999999999999,VMVDKYYLBXQMAD-UHFFFAOYSA-O,,,,C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,
+[C][C][C][=C][NH1][C][=Branch1][Branch1][=C][Ring1][Branch1][C][C][C][NH1][C][=Branch1][#C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][C][NH1][C][=Branch1][#C][=C][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch1][#Branch2][=C][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][Ring2][Ring2][#Branch1],CCc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(C)c1CCC(=O)[O-])Cc1[nH]c(c(C)c1CC)C2,7.679999999999999,XUHCJAPDIYIBNN-UHFFFAOYSA-L,,,,CCc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(C)c1CCC(=O)[O-])Cc1[nH]c(c(C)c1CC)C2,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][O][NH1][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Cl],NC(=[NH2+])c1cc2cc(-c3cccc(OC4CCCC4)c3O)[nH]c2cc1Cl,7.679999999999999,QXAURVOBXQBPAP-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2cc(-c3cccc(OC4CCCC4)c3O)[nH]c2cc1Cl,
+[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2],Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,7.679999999999999,RZEKVGVHFLEQIL-UHFFFAOYSA-N,2662.0,"This molecule is a nonsteroidal antiinflammatory drug (NSAID) with selectively for inhibition of cycloxgenase-2 (Cox-2), which is widely used in the therapy of arthritis. This molecule has been linked to rare instances of idiosyncratic drug induced liver disease.",CHEMBL118,,
+[C][=C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][N][O][C][C][C][O][N][C][Branch1][C][N][=NH2+1][=C][Ring1][S][C][C][C][C][C][Ring1][Branch1],C=CCN(C(=O)c1cc(Cl)cc(OCCCONC(N)=[NH2+])c1)C1CCCC1,7.679999999999999,XWIUMAPBZWNFNV-UHFFFAOYSA-O,,,,C=CCN(C(=O)c1cc(Cl)cc(OCCCONC(N)=[NH2+])c1)C1CCCC1,
+[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2],CCCCS(=O)(=O)NC(CO)C(=O)NC(C)C(=O)NCc1ccc(C(N)=[NH2+])cc1,7.679999999999999,GDNHYCQJIXDFDC-UHFFFAOYSA-O,,,,CCCCS(=O)(=O)NC(CO)C(=O)NC(C)C(=O)NCc1ccc(C(N)=[NH2+])cc1,
+[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Ring1][#C][C],CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C,7.679999999999999,MSYGAHOHLUJIKV-UHFFFAOYSA-N,,,CHEMBL1230564,,
+[C][C][=C][C][Branch1][C][C][=N+1][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring2],Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1,7.679999999999999,UXBCHTZINZNVRG-UHFFFAOYSA-N,,,CHEMBL1184499,,
+[C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],C[NH+]1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,7.679999999999999,RKUNBYITZUJHSG-UHFFFAOYSA-O,,,,C[NH+]1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,
+[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][C][=C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][Branch1][C][Cl][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)c1c(O)cccc1OCCCCCNC(=O)C(Cc1ccc(C2CC(=O)NS2(=O)=O)c(Cl)c1)NS(=O)(=O)c1ccccc1,7.679999999999999,LZJDVHWALQMKBR-UHFFFAOYSA-N,9549202.0,"cid is 9549202,compound_name is Methyl 2-{[5-({3-Chloro-4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]-N-(Phenylsulfonyl)-L-Phenylalanyl}amino)pentyl]oxy}-6-Hydroxybenzoate,cid_paras is 9549202,Molecular_Weight is 708.2,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 16,Exact_Mass is 707.1374143,Monoisotopic_Mass is 707.1374143,Topological_Polar_Surface_Area is 211,""Unit"":""Ų"",Heavy_Atom_Count is 47,Formal_Charge is 0,Complexity is 1280,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COC(=O)c1c(O)cccc1OCCCCCNC(=O)C(Cc1ccc(C2CC(=O)NS2(=O)=O)c(Cl)c1)NS(=O)(=O)c1ccccc1,
+[NH3+1][C][C][C][Branch2][Ring1][Branch2][NH1+1][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][C][C][Ring2][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],[NH3+]C1CC([NH+]2CCn3c(nnc3C(F)(F)F)C2)CCC1c1cc(F)c(F)cc1F,7.679999999999999,CNKRZILQBKJWDS-UHFFFAOYSA-P,,,,[NH3+]C1CC([NH+]2CCn3c(nnc3C(F)(F)F)C2)CCC1c1cc(F)c(F)cc1F,
+[C][C][N][C][=Branch1][C][=O][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][=C][Ring1][S][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N],CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1,7.679999999999999,NDAZATDQFDPQBD-UHFFFAOYSA-O,,,,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1,
+[C][C][N][C][=Branch1][C][=O][C][=N][O][C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][Ring1][=C][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N],CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1,7.679999999999999,APGOABVITLQCKW-UHFFFAOYSA-O,,,,CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1,
+[C][=C][C][=C][Branch1][P][C][=N][C][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][S][Ring1][#Branch2][C][=C][Ring1][S],c1ccc(-c2ncc(-c3ccn[nH]3)s2)cc1,7.679999999999999,NRAHRUHGPGBWSI-UHFFFAOYSA-N,,,CHEMBL261777,,
+[C][C][Branch1][C][C][N][N][=C][Branch1][=C][C][#C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring1],CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc21,7.679999999999999,HFGDXJQGICLTIE-UHFFFAOYSA-N,,,CHEMBL1213120,,226772.0
+[NH3+1][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1],[NH3+]C(CS)C(=O)[O-],7.679999999999999,XUJNEKJLAYXESH-UHFFFAOYSA-N,594.0,"This molecule is a sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has a role as a fundamental metabolite. It is an alpha-amino acid, a polar amino acid and a sulfur-containing amino acid. It contains a sulfanylmethyl group. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion.",CHEMBL54943,,28138.0
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Branch2][Ring2][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(N(C)C(=O)C[NH+]2CC[NH+](C)CC2)cc1)c1ccccc1,7.679999999999999,XZXHXSATPCNXJR-UHFFFAOYSA-P,,,,COC(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(N(C)C(=O)C[NH+]2CC[NH+](C)CC2)cc1)c1ccccc1,
+[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,7.679999999999999,FBOZXECLQNJBKD-UHFFFAOYSA-L,24906324.0,This molecule is a dicarboxylic acid dianion. It is a conjugate base of a methotrexate(1-).,,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][C][O][C][=C][C][=C][Branch2][Ring2][=N][C][=N][C][=C][C][Branch2][Ring1][O][C][=N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][NH1][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][NH1][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C],CCOc1ccc(-c2nc3cc(-c4nc5ccc(N6CC[NH+](C)CC6)cc5[nH]4)ccc3[nH]2)cc1,7.679999999999999,PRDFBSVERLRRMY-UHFFFAOYSA-O,6958716.0,"cid is 6958716,compound_name is 2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole,cid_paras is 6958716,Molecular_Weight is 453.6,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 453.24028457,Monoisotopic_Mass is 453.24028457,Topological_Polar_Surface_Area is 74.3,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 1,Complexity is 664,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCOc1ccc(-c2nc3cc(-c4nc5ccc(N6CC[NH+](C)CC6)cc5[nH]4)ccc3[nH]2)cc1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][N][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=N+1][Ring1][P][O],Cc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1O,7.679999999999999,UPWMDLQOKVKABT-UHFFFAOYSA-O,,,,Cc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1O,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C][C],CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,7.679999999999999,WINHZLLDWRZWRT-UHFFFAOYSA-O,,,,CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,
+[C][C][Branch1][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2],CC(C)C1CCC(O)C(O)C(O)C1,7.679999999999999,BQUGXRPPVDFMJZ-UHFFFAOYSA-N,,,,CC(C)C1CCC(O)C(O)C(O)C1,
+[C][N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][=C][N][=C][Ring1][P][N],CNC(=O)c1nc(-c2cccc(-c3nnn[nH]3)c2)cnc1N,7.679999999999999,PLUDSXLHMVRUKP-UHFFFAOYSA-N,10357196.0,"cid is 10357196,compound_name is 3-Amino-N-Methyl-6-[3-(1h-Tetrazol-5-Yl)phenyl]pyrazine-2-Carboxamide,cid_paras is 10357196,Molecular_Weight is 296.29,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 296.11340704,Monoisotopic_Mass is 296.11340704,Topological_Polar_Surface_Area is 135,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 394,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2152125,,362241.0
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO,7.679999999999999,DAAUVSVERFXBSX-UHFFFAOYSA-N,,,,CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO,
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=C][Branch1][#C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][NH1][Ring1][P][C][=C][Ring2][Ring1][=N],COc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3C)c(=O)[nH]2)cc1,7.679999999999999,VHGPQZWYIWLLDA-UHFFFAOYSA-N,,,,COc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3C)c(=O)[nH]2)cc1,
+[C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][=C][C][=C][Ring2][Ring1][Branch1][Ring1][S],Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)[O-])cc3Cl)ccc12,7.679999999999999,PGFIIDLKOWRJOX-UHFFFAOYSA-M,,,,Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)[O-])cc3Cl)ccc12,
+[C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][N][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][NH2+1][C][C][=Branch1][C][=O][O-1],CC(C(=O)NCc1ccc(C(N)=[NH2+])nc1)N(C)C(=O)C(CC1CCCCC1)[NH2+]CC(=O)[O-],7.69,XVBUQSSETBYPJB-UHFFFAOYSA-O,,,,CC(C(=O)NCc1ccc(C(N)=[NH2+])nc1)N(C)C(=O)C(CC1CCCCC1)[NH2+]CC(=O)[O-],
+[NH2+1][=C][N][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][O][C][C][Ring2][Ring1][=Branch1][C][S][Ring2][Ring1][#Branch2],[NH2+]=C1NC2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COCC2CS1,7.69,NIDRNVHMMDAAIK-UHFFFAOYSA-O,148631056.0,"cid is 148631056,compound_name is N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide,cid_paras is 148631056,Molecular_Weight is 391.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 391.1040283,Monoisotopic_Mass is 391.1040283,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 1,Complexity is 610.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH2+]=C1NC2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COCC2CS1,
+[C][C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)C(F)(F)C(F)(F)F,7.7,LCDPHQXHADUKOW-UHFFFAOYSA-N,23585810.0,"cid is 23585810,compound_name is (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S,4S)-5,5,6,6,6-pentafluoro-4-hydroxy-2-methylhexan-3-yl]pyrrolidine-2-carboxamide,cid_paras is 23585810,Molecular_Weight is 634.6,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 10,Exact_Mass is 634.27897579,Monoisotopic_Mass is 634.27897579,Topological_Polar_Surface_Area is 128,""Unit"":""Ų"",Heavy_Atom_Count is 44,Formal_Charge is 0,Complexity is 1030.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)C(NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)C(F)(F)C(F)(F)F,
+[C][C][C][C][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][Branch1][C][N][=O],CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O,7.7,WHNPDJREGWVMCG-UHFFFAOYSA-O,,,,CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)[O-],7.7,JJIXGGRYEUBGKS-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][C][Branch1][C][C][C],CC(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C,7.7,XTOQWMLQBSGKOK-UHFFFAOYSA-O,,,,CC(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C,
+[C][C][Branch1][C][O][C][Branch1][Ring1][C][=O][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch2][Ring1][Ring2][S][C][C][NH2+1][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C],CC(O)C(C=O)C1N=C(C(=O)[O-])C(SC2C[NH2+]C(C(=O)N(C)C)C2)C1C,7.7,UUIYVKJXUXGPKB-UHFFFAOYSA-N,,,,CC(O)C(C=O)C1N=C(C(=O)[O-])C(SC2C[NH2+]C(C(=O)N(C)C)C2)C1C,
+[C][C][Branch2][#Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NC(CO)C(N)=O,7.7,QSQVZYOUXFFYNG-UHFFFAOYSA-M,,,,CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NC(CO)C(N)=O,
+[O][C][C][NH1+1][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][#Branch2][O],OC1C[NH+]2CCCC(O)C2C1O,7.7,FXUAIOOAOAVCGD-UHFFFAOYSA-O,,,,OC1C[NH+]2CCCC(O)C2C1O,
+[C][C][Branch1][C][C][Branch2][Ring1][O][O][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(=O)[O-],7.7,ZECCQELUYUPTSB-UHFFFAOYSA-M,,,,CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O],CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(N)=O,7.7,WWTORRPIIMGMSP-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(N)=O,
+[C][S][C][C][C][Branch2][N][Ring2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][N][=O],CSCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(N)=O,7.7,WTYRSLKDAYHIBN-UHFFFAOYSA-O,,,,CSCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(N)=O,
+[C][C][O][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Ring1][Branch2][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],Cc1onc(C(=O)[O-])c1CC([NH3+])C(=O)[O-],7.7,JDNMYUBSFDGCSX-UHFFFAOYSA-M,,,,Cc1onc(C(=O)[O-])c1CC([NH3+])C(=O)[O-],
+[O][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][S][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],O=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1,7.7,XCVGQMUMMDXKCY-UHFFFAOYSA-N,72404.0,"This molecule is a 1,3-diazepanone ring with two 4-(hydroxymethyl)benzyl groups as substituents at positions N-1 and N-4, two benzyl groups at C-4 and C-7, and two hydroxy groups at C-5 and C-6 respectively. It has a role as a metabolite and an anti-HIV agent. It is a diazepanone and a member of ureas.",,O=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1,
+[NH3+1][C][Branch1][=N][C][N][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],7.7,ASNFTDCKZKHJSW-UHFFFAOYSA-N,6971145.0,This molecule is a natural product found in Apis cerana with data available.,,[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],
+[NH3+1][C][Branch1][=N][C][N][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],7.7,ASNFTDCKZKHJSW-UHFFFAOYSA-N,6971145.0,This molecule is a natural product found in Apis cerana with data available.,,[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][Branch1][Ring1][C][O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],O=C([O-])C(CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],7.7,SBQZBOCQYMVLTC-UHFFFAOYSA-M,,,,O=C([O-])C(CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)N(C)C(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C,7.7,NENSKKSJAIPIST-UHFFFAOYSA-N,,,,CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)N(C)C(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C,
+[C][C][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)C,7.7,MEGTVROTTPHGNP-UHFFFAOYSA-M,,,,CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)C,
+[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][P],CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21,7.7,PBBRWFOVCUAONR-UHFFFAOYSA-N,4878.0,"This molecule is a member of the class of pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 4-chlorophenyl substituents at positions 1 and 3 respectively. It is a potent ATP-competitive inhibitor of the Src family of protein tyrosine kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, a beta-adrenergic antagonist and a geroprotector. It is a pyrazolopyrimidine, an aromatic amine and a member of monochlorobenzenes.",CHEMBL406845,,20193.0
+[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],Nc1nc2ccccc2c(=O)[nH]1,7.7,SDTFBAXSPXZDKC-UHFFFAOYSA-N,135403814.0,"This molecule is a member of the class of quinazolines that is 1,2,3,4-tetrahydroquinazoline in which the hydrogens at positions 2 and 4 have been replaced by imino and oxo groups, respectively.",CHEMBL6993,,
+[C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=N],COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)C3C=NN(C(C)(C)C)C3=O)c2C)cc1,7.7,ALPNELOEPSPZOZ-UHFFFAOYSA-N,23586068.0,"cid is 23586068,compound_name is 2-tert-butyl-4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-4H-pyrazol-3-one,cid_paras is 23586068,Molecular_Weight is 442.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 442.15624311,Monoisotopic_Mass is 442.15624311,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 818.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)C3C=NN(C(C)(C)C)C3=O)c2C)cc1,
+[N][C][=C][C][C][N][Ring1][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Cl],NC1=CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl,7.7,ZGOYDFXAUZSPCF-UHFFFAOYSA-N,23586093.0,"cid is 23586093,compound_name is 6-[(5-amino-2,3-dihydropyrrol-1-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione,cid_paras is 23586093,Molecular_Weight is 242.66,XLogP3 is -0.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 242.0570533,Monoisotopic_Mass is 242.0570533,Topological_Polar_Surface_Area is 87.5,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 416.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NC1=CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C],NC(=[NH2+])c1ccc(CNC(=O)C(CO)NC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1,7.7,ZNOKJHWJKULOGM-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C(CO)NC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1,
+[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][C][Br][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring2][Ring1][C],O=C1C(c2ccc(O)cc2)=C(Br)c2ccc(O)cc21,7.7,DHPCBFMFERFZLR-UHFFFAOYSA-N,,,CHEMBL190467,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][O],CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,7.7,JZODKRWQWUWGCD-UHFFFAOYSA-N,2374.0,"This molecule is a member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5.",CHEMBL480626,,
+[C][C][C][=N][N][Branch1][S][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][N][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][N][=Ring1][S],CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12,7.7,OPRAIFVPXXVXDL-UHFFFAOYSA-N,,,CHEMBL425181,,
+[C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][S],CC(C)c1cnc(Nc2ccc(S(N)(=O)=O)cc2)s1,7.7,LPQUJAANWFHCJV-UHFFFAOYSA-N,,,,CC(C)c1cnc(Nc2ccc(S(N)(=O)=O)cc2)s1,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][S][O][C][=N][C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][=C][Branch1][C][F][C][Branch1][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][F][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][Ring1],CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(C(N)=[NH2+])c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)[O-])c1,7.7,JLWMMYZWEHHTFF-UHFFFAOYSA-N,11957383.0,"cid is 11957383,compound_name is 2-{[6-{3-[amino(Imino)methyl]phenoxy}-4-(Diisopropylamino)-3,5-Difluoropyridin-2-Yl]oxy}-5-[(Isobutylamino)carbonyl]benzoic Acid,cid_paras is 11957383,Molecular_Weight is 583.6,XLogP3 is 5.6,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 12,Exact_Mass is 583.26062556,Monoisotopic_Mass is 583.26062556,Topological_Polar_Surface_Area is 151,""Unit"":""Ų"",Heavy_Atom_Count is 42,Formal_Charge is 0,Complexity is 917,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1182001,,
+[N][C][=Branch1][C][=NH2+1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][O],NC(=[NH2+])NCc1ccccc1CCCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NO,7.7,DPKFTMHWVJEOMW-UHFFFAOYSA-P,,,,NC(=[NH2+])NCc1ccccc1CCCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NO,
+[C][C][C][C][C][Branch2][Ring2][=Branch1][NH2+1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][=N],CC1CCC([NH2+]Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(C(=O)[O-])cc2)CC1,7.7,MEDLHZCDTXWLOC-UHFFFAOYSA-N,,,,CC1CCC([NH2+]Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(C(=O)[O-])cc2)CC1,
+[C][C][Branch1][C][C][C][C][Branch2][=C][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][O][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(C)O)C(=O)[O-],7.7,NIWGWFDZHKSDFZ-UHFFFAOYSA-K,,,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(C)O)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=N][=C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][#Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(N)=O)C(C)CC)C(C)O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],7.7,HLQZFIQTZDFJMW-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(N)=O)C(C)CC)C(C)O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][Ring1][S],CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2,7.7,GBXSOZDYCSBLQX-UHFFFAOYSA-N,6914627.0,"cid is 6914627,compound_name is N-{2-[6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-YL]ethyl}acetamide,cid_paras is 6914627,Molecular_Weight is 398.5,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 398.20663871,Monoisotopic_Mass is 398.20663871,Topological_Polar_Surface_Area is 137,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 615,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL240355,,
+[C][N][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][#C][C][NH1+1][Branch1][S][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][S][Ring1][Branch2][C][C][Ring1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12C[NH+](Cc1cc(C(=O)[O-])cs1)CC2c1ccc(C#N)cc1,7.7,NXNKJLOEGWSJGI-UHFFFAOYSA-N,,,,CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12C[NH+](Cc1cc(C(=O)[O-])cs1)CC2c1ccc(C#N)cc1,
+[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1,7.7,CJIIERPDFZUYPI-UHFFFAOYSA-N,448487.0,This molecule is a member of pyrazines. It has a role as a member of oxidized luciferins. It is functionally related to an Oplophorus luciferin.,,O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][N][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][Ring1][P],COc1ccccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12,7.7,GYQRHHQPEMOLKH-UHFFFAOYSA-N,16750094.0,"cid is 16750094,compound_name is 5-[3-(2-Methoxyphenyl)-1h-Pyrrolo[2,3-B]pyridin-5-Yl]-N,N-Dimethylpyridine-3-Carboxamide,cid_paras is 16750094,Molecular_Weight is 372.4,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 372.15862589,Monoisotopic_Mass is 372.15862589,Topological_Polar_Surface_Area is 71.1,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 543,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1235103,,
+[Cl][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring1][#C][C][C][NH2+1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],Clc1ccc(C2(c3ccc(-c4ncnc5nc[nH]c45)cc3)CC[NH2+]CC2)cc1,7.7,HPWBHQIUIBFTQC-UHFFFAOYSA-O,,,,Clc1ccc(C2(c3ccc(-c4ncnc5nc[nH]c45)cc3)CC[NH2+]CC2)cc1,
+[O][=C][Branch1][Ring1][N][O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=C(NO)C(Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1,7.7,MMOUXLMPQFMDRD-UHFFFAOYSA-N,,,,O=C(NO)C(Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1,
+[O][=C][C][=C][C][=C][C][=C][Branch1][Branch1][N][C][C][O][C][=C][C][=Branch1][=Branch1][=C][Ring1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1,7.7,JZCUVYNOSDWORZ-UHFFFAOYSA-N,,,CHEMBL559638,,
+[O][=C][NH1][N][=C][C][=C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][O][N][Ring2][Ring1][Ring2][Ring1][P],O=c1[nH]nc2cc(CO)c3ccc(-c4ccc[nH]4)cc3n12,7.7,FEKDFTQZRBQDGS-UHFFFAOYSA-N,,,CHEMBL2012881,,348885.0
+[O][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Ring2][Ring1][Ring1][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=Ring1][=N],O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,7.7,AFSDNFLWKVMVRB-UHFFFAOYSA-N,5281855.0,"This molecule appears as cream-colored needles (from pyridine) or yellow powder. Odorless. (NTP, 1992)",CHEMBL6246,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=C][NH1][C][=C][Ring1][#C][Ring1][Branch1],Cc1cccc(C)c1Nc1ncc(-c2ccccc2)[n+]2c[nH]cc12,7.7,KKYYLKPGILUPOA-UHFFFAOYSA-O,,,,Cc1cccc(C)c1Nc1ncc(-c2ccccc2)[n+]2c[nH]cc12,
+[C][C][Branch1][C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)[O-])C1)c1ccc(Cl)cc1C(O)c1ccccc1Cl,7.7,SGSZXPGOMQXFLD-UHFFFAOYSA-M,,,,CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)[O-])C1)c1ccc(Cl)cc1C(O)c1ccccc1Cl,
+[NH3+1][C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)[O-],7.7,BYSBXIPCDJNEBG-UHFFFAOYSA-N,,,,[NH3+]C(CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)[O-],
+[C][S][C][C][O][C][Branch1][S][N][C][=N][C][=C][Ring1][Branch1][N][=C][N][C][C][Ring1][#Branch1][O][C][Branch1][C][O][C][Ring1][P][O],CSCC1OC(n2cnc3c2N=CNCC3O)C(O)C1O,7.7,QLPPCUVJNCMYFD-UHFFFAOYSA-N,,,,CSCC1OC(n2cnc3c2N=CNCC3O)C(O)C1O,
+[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=Branch2][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][O][NH1][Ring1][=C][C][=Branch1][C][=O][N][=C][C][Ring1][S],CC(C)(C)c1nc2c3c(c4cc(F)ccc4c2[nH]1)C(=O)N=CC3,7.7,GUMZYMMHHKLMRT-UHFFFAOYSA-N,,,,CC(C)(C)c1nc2c3c(c4cc(F)ccc4c2[nH]1)C(=O)N=CC3,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC([NH3+])C(=O)[O-],7.7,ROHFNLRQFUQHCH-UHFFFAOYSA-N,5255803.0,"This molecule is a natural product found in Populus tremula, Synechocystis, and other organisms with data available.",CHEMBL46575,,
+[C][C][O][C][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][Ring2][C][C][=Branch1][C][=O][O-1],CCOC(Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1C)C(=O)[O-],7.7,OTUKSARQRIIQDU-UHFFFAOYSA-M,,,,CCOC(Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1C)C(=O)[O-],
+[C][C][NH1][C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][Branch1][C][N][=O],Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(N)=O,7.7,WAHDFFHPBSCPOQ-UHFFFAOYSA-N,,,,Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(N)=O,
+[C][C][Branch2][Ring1][C][C][=C][C][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][=C][C][Branch1][C][C][C][C][O],CC(C=CC1C(C)CCCC1(C)C)CC=CC(C)CCO,7.7,WXGIBIBFCDZXQG-UHFFFAOYSA-N,,,,CC(C=CC1C(C)CCCC1(C)C)CC=CC(C)CCO,
+[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O],Oc1cc(Cl)c(Cl)cc1O,7.7,ACCHWUWBKYGKNM-UHFFFAOYSA-N,,,CHEMBL1230231,,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][=C][=O],CN1C(=[NH2+])NC(c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)C1=O,7.7,RNJTYVPMRSKRKE-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)C1=O,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][=C][C][=C][N][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=Branch2],O=C([O-])c1cccc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)n1,7.7,WLABLOBUPDZBNJ-UHFFFAOYSA-M,,,,O=C([O-])c1cccc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)n1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][=C][C][Ring2][Ring1][#Branch2][=O],CN1C(=[NH2+])NC(c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)C1=O,7.7,RKYFABJLGJZOBA-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)C1=O,
+[O][=C][Branch2][Ring2][=Branch1][N][C][C][C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S],O=C(NC1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,7.7,CGDZXLJGHVKVIE-UHFFFAOYSA-N,,,,O=C(NC1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,
+[NH3+1][C][C][C][C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][C][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N],[NH3+]CCCCC(NC(=O)C(Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,7.7,ITIXDWVDFFXNEG-UHFFFAOYSA-O,,,,[NH3+]CCCCC(NC(=O)C(Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,
+[C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring2][Ring1][C],Cc1cc(C(=O)[O-])ccc1NC(=O)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21,7.7,XAVJTYOBWCSWFJ-UHFFFAOYSA-M,,,,Cc1cc(C(=O)[O-])ccc1NC(=O)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][N][Branch1][#Branch1][C][Ring1][O][=C][Ring1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][C][C][C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch2],O=C([O-])C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3ccccc3-5)CCCC2)cc1,7.7,HDBNVTWMHMMKNY-UHFFFAOYSA-M,,,,O=C([O-])C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3ccccc3-5)CCCC2)cc1,
+[N][C][=N][C][Branch1][P][C][C][=C][C][=C][Branch1][C][N][NH1][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][=C][C][Branch2][Ring1][Branch2][N][C][C][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][#C],Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCOC(C(=O)Nc3ccccc3)C2)n1,7.7,NCSQDKMOKNQGSG-UHFFFAOYSA-N,,,,Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCOC(C(=O)Nc3ccccc3)C2)n1,
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][C][=Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccnc1,7.7,ZDFKJVWFYGHALK-UHFFFAOYSA-N,,,CHEMBL2377864,,384736.0
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][C][=Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-],7.7,JXJHPQHLHQTQQI-UHFFFAOYSA-N,,,CHEMBL2377825,,384708.0
+[C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][P],CC1Cc2cc(F)ccc2S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C1,7.7,KMJVCYPPUACVBA-UHFFFAOYSA-N,,,,CC1Cc2cc(F)ccc2S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C1,
+[C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,7.7,VPNIQGRFZCTBEZ-UHFFFAOYSA-O,,,,CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][Branch1],CC(C)(C)c1nc(-c2cnc3ccccc3c2)c(-c2ccncc2)[nH]1,7.7,WOMTUQORZZQBPJ-UHFFFAOYSA-N,,,CHEMBL2030517,,
+[C][NH1+1][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1],C[NH+](C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1,7.7,HULMMZPBCUBDJN-UHFFFAOYSA-O,,,,C[NH+](C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1,
+[C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1],c1ccc(-c2nc(-n3cnnc3)c3ccccc3n2)cc1,7.7,PNPWQEYBCDBCSQ-UHFFFAOYSA-N,17436861.0,"CID is 17436861,compound_name is 2-Phenyl-4-(1,2,4-Triazol-4-Yl)quinazoline,cid_paras is 17436861,Molecular_Weight is 273.29,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 273.10144537,Monoisotopic_Mass is 273.10144537,Topological_Polar_Surface_Area is 56.5,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 338.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3988703,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][C],Oc1ccccc1-c1nc(Nc2ccccc2Cl)c2ccccc2n1,7.7,GSYZTHAJOOZUCI-UHFFFAOYSA-N,,,CHEMBL3989129,,
+[C][NH1+1][C][C][N][Branch2][Ring2][=N][C][=C][C][=C][Branch2][Ring1][P][N][=C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][C][=N][N][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][S],C[NH+]1CCN(c2ccc(N=C3CC(=O)N(c4ccc(Cl)cc4)N=C3c3nnc[nH]3)cc2)CC1,7.7,VEXFHHCOJVSZAM-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2ccc(N=C3CC(=O)N(c4ccc(Cl)cc4)N=C3c3nnc[nH]3)cc2)CC1,
+[N][C][=N][O][N][=C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][Ring1][Ring1],Nc1nonc1-c1nc2ccccc2n1CC1CC1,7.7,LLDVRUBUBPSOMY-UHFFFAOYSA-N,607858.0,"CID is 607858,compound_name is 4-[1-(Cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine,cid_paras is 607858,Molecular_Weight is 255.28,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 255.11201006,Monoisotopic_Mass is 255.11201006,Topological_Polar_Surface_Area is 82.8,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 337.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1078930,,216638.0
+[O][=C][Branch1][Ring1][N][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O],O=C(NO)C1C(c2ccccc2)C1c1ccc(-c2cnco2)cc1,7.7,PYWCXCBMYMFPTR-UHFFFAOYSA-N,,,,O=C(NO)C1C(c2ccccc2)C1c1ccc(-c2cnco2)cc1,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=Branch1][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring2][#Branch2][C][C][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C,7.7,NKAIBDUEJMTLGH-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C,
+[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][NH1][C][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][=C][C][=Ring1][N][C][Branch1][C][N][=O],Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O,7.7,DQDASFFHMDSYAZ-UHFFFAOYSA-N,,,CHEMBL3330104,,426918.0
+[C][N][C][=C][Branch2][Branch1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][C][=N][Ring2][Ring1][S],Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)c2)cn1,7.7,KADWYJUBGMHRCN-UHFFFAOYSA-N,,,CHEMBL4103500,,597087.0
+[C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1,7.7,CNVKZYLQZYULJV-UHFFFAOYSA-N,,,CHEMBL203682,,125375.0
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][C][NH3+1][C][C][Ring1][=Branch2][=C][Ring2][Ring2][Branch1],NC(=[NH2+])c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(CC[NH3+])CC2)c1,7.7,ZLCINVZAICQINL-UHFFFAOYSA-P,,,,NC(=[NH2+])c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(CC[NH3+])CC2)c1,
+[C][O][C][=C][C][=C][Branch2][Ring2][N][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][N][C][=C][Ring2][Ring1][#C],COc1ccc(-c2nsc(C)c2C(=O)NC(=[NH2+])NCc2cc(C)c(NC(C)=O)c(Cl)c2)cc1,7.7,MQPJKTGBSCCWTI-UHFFFAOYSA-O,,,,COc1ccc(-c2nsc(C)c2C(=O)NC(=[NH2+])NCc2cc(C)c(NC(C)=O)c(Cl)c2)cc1,
+[N][C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][C][=Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-],7.7,JXJHPQHLHQTQQI-UHFFFAOYSA-N,,,CHEMBL2377825,,384708.0
+[N][C][=Branch1][C][=O][C][C][C][Branch2][=Branch1][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],NC(=O)CCC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)[O-],7.7,PMJHFLMVLOVGDJ-UHFFFAOYSA-N,,,,NC(=O)CCC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)[O-],
+[N][#C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2],N#CC(c1ccc(F)cc1)c1cccc(C(F)(F)F)n1,7.7,DXQNDKQUHKVTTC-UHFFFAOYSA-N,,,CHEMBL5284520,,
+[O][C][C][C][C][Branch1][C][O][C][C][NH1+1][Ring1][#Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][S][Ring1][=N][C][=C][Ring2][Ring1][Ring2],OCC1CC(O)CC[NH+]1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1,7.7,SQJKFWCRPARYPY-UHFFFAOYSA-O,,,,OCC1CC(O)CC[NH+]1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1,
+[NH3+1][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][Ring2][Ring1][Ring2],[NH3+]CC1(c2cccc(Cl)c2)CCC(N2CCCCC2=O)CC1,7.7,HPAJLBAQCKXNNT-UHFFFAOYSA-O,,,,[NH3+]CC1(c2cccc(Cl)c2)CCC(N2CCCCC2=O)CC1,
+[C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1],CCC[NH+](Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1,7.7,PWRYHBNVYOIZJC-UHFFFAOYSA-O,,,,CCC[NH+](Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][Ring1][Branch2][C][N][C][Ring2][Ring1][Ring2][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][#C][Ring2][Ring1][Branch2],COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1C[NH+](C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21,7.7,ZTTKEBYSXUCBSE-UHFFFAOYSA-O,,,,COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1C[NH+](C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21,
+[C][O][C][=C][C][Branch2][Ring1][#C][N][C][=N][C][=C][C][=C][C][Branch1][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][#C][O][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C],COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc(OC)c1OC,7.7,ZDYXRELDNKSUBF-UHFFFAOYSA-N,,,CHEMBL3297945,,422449.0
+[C][C][=C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],Cc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2,7.7,WLNBQNXELZHTAX-UHFFFAOYSA-N,,,CHEMBL3235352,,416870.0
+[O][=C][Branch2][Ring1][N][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][#Branch2][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring1],O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1,7.7,DVVVOLSRHWJCHV-UHFFFAOYSA-N,,,CHEMBL3337845,,428071.0
+[O][=C][Branch1][C][O-1][C][Branch1][C][S][=C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],O=C([O-])C(S)=Cc1c(Cl)ccc(Cl)c1Cl,7.7,ZCOCHUAGSBNGCP-UHFFFAOYSA-M,,,,O=C([O-])C(S)=Cc1c(Cl)ccc(Cl)c1Cl,
+[C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][O][C][=C][Ring1][#C],COc1ccc(S(=O)(=O)NCC(=O)NO)cc1,7.71,WLZISXXOYYGJNT-UHFFFAOYSA-N,10445302.0,"cid is 10445302,compound_name is N-Hydroxy-N~2~-[(4-Methoxyphenyl)sulfonyl]glycinamide,cid_paras is 10445302,Molecular_Weight is 260.27,XLogP3 is -0.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 260.04669266,Monoisotopic_Mass is 260.04669266,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 343,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL83508,,47103.0
+[C][C][N][C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][=N][C][=C][N][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][S],CCn1c(-c2nonc2N)nc2cnc(Br)cc21,7.71,BDVLCOBTGBLROW-UHFFFAOYSA-N,,,,CCn1c(-c2nonc2N)nc2cnc(Br)cc21,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,7.71,SQVRNKJHWKZAKO-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(O)(C(=O)[O-])OC1C(O)C(O)CO,
+[O][=S][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=S1(=O)N(Cc2ccccc2)C(COc2ccccc2)C(O)C(O)C(COc2ccccc2)N1Cc1ccccc1,7.72,CAGHBXQSDLNCES-UHFFFAOYSA-N,,,,O=S1(=O)N(Cc2ccccc2)C(COc2ccccc2)C(O)C(O)C(COc2ccccc2)N1Cc1ccccc1,
+[N][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,7.72,VSPFURGQAYMVAN-UHFFFAOYSA-O,,,,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,
+[O][=C][Branch1][C][O-1][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][C],O=C([O-])C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1,7.72,ULOTXPTWJAUGGE-UHFFFAOYSA-M,,,,O=C([O-])C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][NH3+1][C][=C][Ring2][Ring1][=Branch1],NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)C[NH3+])cc1,7.72,OIKKGRHOXPAPMW-UHFFFAOYSA-O,,,,NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)C[NH3+])cc1,
+[C][O][C][=C][C][Branch2][Branch1][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][=Branch2][O][C],COc1cc(C(F)(F)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC,7.72,NBYCDVVSYOMFMS-UHFFFAOYSA-N,446414.0,This molecule is an organofluorine compound. It is functionally related to a L-pipecolate ester.,,COc1cc(C(F)(F)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC,
+[O][C][C][C][NH2+1][C][C][Branch1][C][O][C][Ring1][#Branch1][O],OCC1C[NH2+]CC(O)C1O,7.72,QPYJXFZUIJOGNX-UHFFFAOYSA-O,,,,OCC1C[NH2+]CC(O)C1O,
+[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,7.72,UREBDLICKHMUKA-UHFFFAOYSA-N,3003.0,This molecule is a 21-hydroxy steroid.,CHEMBL1393513,,
+[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C],Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCC[NH+]2CCCCC2)cc1,7.72,FMWVCTJKLAVRPB-UHFFFAOYSA-O,,,,Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCC[NH+]2CCCCC2)cc1,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Ring1][C][=N][C][Ring1][#Branch1],CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC1CCN(C=N)C1,7.72,ZWUZBIOJOKPRED-UHFFFAOYSA-N,23586114.0,"cid is 23586114,compound_name is benzyl N-[(2S)-1-[[(3R)-1-methanimidoylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate,cid_paras is 23586114,Molecular_Weight is 360.5,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 9,Exact_Mass is 360.21614077,Monoisotopic_Mass is 360.21614077,Topological_Polar_Surface_Area is 94.5,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 477.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC1CCN(C=N)C1,
+[C][C][=C][C][Branch2][Ring1][=Branch2][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][C][C][=C][Ring1][O][C][=C][Branch1][C][N][C][=C][Ring2][Ring1][Branch1][O],Cc1cc(N=Nc2cc(S(=O)(=O)[O-])c(C)cc2C)c(N)cc1O,7.72,UUECJWRVDTUDCB-UHFFFAOYSA-M,,,,Cc1cc(N=Nc2cc(S(=O)(=O)[O-])c(C)cc2C)c(N)cc1O,
+[C][C][N][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=Branch2][C],CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C,7.72,JAQQVYMOVUUAHB-UHFFFAOYSA-O,,,,CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C,
+[C][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],CCCCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,7.72,TYFOVYYNQGNDKH-UHFFFAOYSA-N,,,,CCCCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccccc1)Nc1ccccc1,7.72,GWEHVDNNLFDJLR-UHFFFAOYSA-N,7595.0,"This molecule is an off-white powder. (NTP, 1992)",CHEMBL354676,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][O][C][Branch2][Ring1][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2][C][Branch1][C][F][=C][Ring2][Ring1][O],CS(=O)(=O)c1ccc(-c2noc(C(CC3CC3)C([NH3+])C(=O)N3CCC(F)C3)n2)c(F)c1,7.72,FSNIVKZQDIWUIY-UHFFFAOYSA-O,,,,CS(=O)(=O)c1ccc(-c2noc(C(CC3CC3)C([NH3+])C(=O)N3CCC(F)C3)n2)c(F)c1,
+[C][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch2][Ring1][N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][Ring1][C][=O][C][=C][C][=C][C][=C][N][Ring1][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][SH1+1][=Branch1][C][=O][O-1].[C][C][=C][C][C][C][C][C][C][Ring1][=Branch1].[O][C][C][O][C][Branch2][Ring2][Ring2][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][S][O][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][S][O],CC(COC(=O)Cc1ccc(O)c(O)c1)(C(Nc1c(C=O)cc2ccccn12)C(=O)[O-])[SH+](=O)[O-].CC=CC1CCCCC1.OCC1OC(OC2C(CO)OC(OCCCCCCC3CCCCC3)C(O)C2O)C(O)C(O)C1O,7.72,UYSIDTJXICZFBP-UHFFFAOYSA-M,,,,CC(COC(=O)Cc1ccc(O)c(O)c1)(C(Nc1c(C=O)cc2ccccn12)C(=O)[O-])[SH+](=O)[O-].CC=CC1CCCCC1.OCC1OC(OC2C(CO)OC(OCCCCCCC3CCCCC3)C(O)C2O)C(O)C(O)C1O,
+[C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][=C][Ring1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][C][Ring1][Branch2],COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1,7.72,RDSACQWTXKSHJT-UHFFFAOYSA-N,15985330.0,"cid is 15985330,compound_name is Bay 869766;rdea119,cid_paras is 15985330,Molecular_Weight is 572.3,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 9,Exact_Mass is 572.00897,Monoisotopic_Mass is 572.00897,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 711,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3349342,,
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,7.72,QAGYKUNXZHXKMR-UHFFFAOYSA-O,40467346.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir.,,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,
+[C][O][C][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][C][=C][S][C][Ring2][Ring1][Branch2][=Ring1][Branch1][C][=Branch1][C][=O][O-1],COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)[O-],7.72,DAYKLWSKQJBGCS-UHFFFAOYSA-M,,,,COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)[O-],
+[C][S][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CSCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1,7.72,UYRQVAFRIYOHSH-UHFFFAOYSA-O,,,,CSCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1,
+[C][C][C][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][O][C][Ring2][Ring1][Branch2][C][Branch1][#Branch2][C][C][Ring2][Ring1][=N][C][Ring2][Ring1][N][O][Ring2][Ring1][#C],CC12CC34C=CC(=O)C(C)(CCC(=O)Nc5c(O)ccc(C(=O)[O-])c5O)C3C(CC1C4)O2,7.72,CSOMAHTTWTVBFL-UHFFFAOYSA-M,,,,CC12CC34C=CC(=O)C(C)(CCC(=O)Nc5c(O)ccc(C(=O)[O-])c5O)C3C(CC1C4)O2,
+[C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][Ring1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,7.72,HUNAOTXNHVALTN-UHFFFAOYSA-N,4369536.0,"This molecule is an aromatic amide obtained by formal condensation of the carboxy group of 5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)pyrazole-3-carboxylic acid with the amino group of ethylamine. It has a role as a Hsp90 inhibitor. It is a member of pyrazoles, a member of resorcinols, a member of monochlorobenzenes, a monomethoxybenzene and an aromatic amide.",CHEMBL365617,,
+[C][=C][Branch2][Branch1][S][C][C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][Branch1][Ring2][O][Ring1][S][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=C][O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C=C(CCC12OC(C(=O)[O-])C(O)(C(=O)[O-])C(C(=O)[O-])(O1)C(OC(=O)C=CC(C)CC(C)CC)C2O)C(OC(C)=O)C(C)Cc1ccccc1,7.72,DFKDOZMCHOGOBR-UHFFFAOYSA-K,15940205.0,"cid is 15940205,compound_name is (3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate,cid_paras is 15940205,Molecular_Weight is 687.7,XLogP3 is 6.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 16,Exact_Mass is 687.26528104,Monoisotopic_Mass is 687.26528104,Topological_Polar_Surface_Area is 232,""Unit"":""Ų"",Heavy_Atom_Count is 49,Formal_Charge is -3,Complexity is 1270,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 9,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=C(CCC12OC(C(=O)[O-])C(O)(C(=O)[O-])C(C(=O)[O-])(O1)C(OC(=O)C=CC(C)CC(C)CC)C2O)C(OC(C)=O)C(C)Cc1ccccc1,
+[O][=C][Branch2][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring2][Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][C][C][=C][N][Branch1][#Branch1][C][C][O][C][C][O][C][Ring1][#C][=Ring1][O][C][=C][Ring2][Ring1][=Branch1][Cl][=C][Ring2][Ring1][=C][N][C][C][C][C][C][C][Ring1][=Branch1],O=C(Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1)NC1CCCCC1,7.72,WDGCQQKABPWBPZ-UHFFFAOYSA-N,,,CHEMBL2322330,,376133.0
+[C][O][C][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring2][Ring1][C][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C],COc1cc(CCc2ccccc2)c(C(=O)[O-])c(O)c1CC=C(C)CCC=C(C)C,7.72,DKNIJLWIVUCTHW-UHFFFAOYSA-M,,,,COc1cc(CCc2ccccc2)c(C(=O)[O-])c(O)c1CC=C(C)CCC=C(C)C,
+[C][C][C][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2],CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,7.72,WYZWZEOGROVVHK-UHFFFAOYSA-N,5033.0,This molecule is a macrocyclic antifungal antibiotic that inhibits signal-dependent transcriptional activation and induces differentiation in leukemia. (NCI),CHEMBL3972342,,
+[C][C][C][C][C][C][C][C][=C][C][=C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][Ring1][#C][=O][C][Branch1][C][C][O],CCCCCCCC=CC=CC(=O)NC(C(=O)NC1CC(O)CCNC(=O)CCC(C)NC1=O)C(C)O,7.72,MCYAPDZYLYAJFS-UHFFFAOYSA-N,,,,CCCCCCCC=CC=CC(=O)NC(C(=O)NC1CC(O)CCNC(=O)CCC(C)NC1=O)C(C)O,
+[C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][NH2+1][C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],CC(NC(=O)C[NH+]1CCc2cccc3c2C1C[NH2+]C3O)C(=O)N1CCC(c2ccc(F)cc2)CC1,7.72,NGTTYBPRYRZGGB-UHFFFAOYSA-P,,,,CC(NC(=O)C[NH+]1CCc2cccc3c2C1C[NH2+]C3O)C(=O)N1CCC(c2ccc(F)cc2)CC1,
+[C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][N][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][O],CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O,7.72,ODYYFDDUIDLRBK-UHFFFAOYSA-N,,,,CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O,
+[O][=C][Branch2][Ring2][O][N][C][C][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring2],O=C(NCCCNc1nc(Nc2cccc(C[NH+]3CCOCC3)c2)ncc1C1CC1)C1CCC1,7.72,UKBGBACORPRCGG-UHFFFAOYSA-O,,,,O=C(NCCCNc1nc(Nc2cccc(C[NH+]3CCOCC3)c2)ncc1C1CC1)C1CCC1,
+[N][#C][C][=C][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][C][Branch1][Ring1][C][F][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][=Branch1][C][=NH2+1][N][Ring1][=N][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=N],N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(CF)CC(C(F)(F)F)OC(=[NH2+])N3)c2)nc1,7.72,QCMXWFUAVCHHIA-UHFFFAOYSA-O,,,,N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(CF)CC(C(F)(F)F)OC(=[NH2+])N3)c2)nc1,
+[C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][Ring1][C][NH2+1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][Branch1],COc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccsc2)c1,7.72,FARFGOOSWAQYQX-UHFFFAOYSA-O,,,,COc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccsc2)c1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2],CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,7.72,NGQPRVWTFNBUHA-UHFFFAOYSA-N,,,CHEMBL3105156,,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O],CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,7.73,OVCDSSHSILBFBN-UHFFFAOYSA-O,6957671.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amodiaquine.,,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,
+[N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2ccccc2)cc1,7.73,KGICPKKIUBLFER-UHFFFAOYSA-L,,,,NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2ccccc2)cc1,
+[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][S],COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1,7.74,MCSWSPNUKWMZHM-UHFFFAOYSA-N,,,CHEMBL115727,,67782.0
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][=N],COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2C(=O)NO)cc1,7.74,DNGGPLKVDUPXFN-UHFFFAOYSA-N,,,CHEMBL332134,,74098.0
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][#Branch2][=O],CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(C)C)C(O)C(F)(F)F)c1=O,7.74,VTKBPMHVWPRNHP-UHFFFAOYSA-N,23585841.0,"cid is 23585841,compound_name is 2-[3-(methylsulfamoylamino)-2-oxo-6-phenylpyridin-1-yl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]acetamide,cid_paras is 23585841,Molecular_Weight is 490.5,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 9,Exact_Mass is 490.14977557,Monoisotopic_Mass is 490.14977557,Topological_Polar_Surface_Area is 136,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 890.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(C)C)C(O)C(F)(F)F)c1=O,
+[O][=C][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C1C(NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1,7.74,PLXOQMHGHDZMSX-UHFFFAOYSA-N,,,,O=C1C(NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1,
+[C][NH1+1][Branch2][Ring1][#C][C][C][=C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][C][C][Ring1][Ring1],C[NH+](CC=CCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1,7.74,JAZMZJDLZUDIDG-UHFFFAOYSA-O,,,,C[NH+](CC=CCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1,
+[C][O][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C],COC(=O)C(NC(=O)C(NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)C)C(C)C,7.74,IUDCAKKZLXFOQA-UHFFFAOYSA-O,,,,COC(=O)C(NC(=O)C(NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)C)C(C)C,
+[NH3+1][C][C][C][C][C][Branch2][Ring1][Ring2][NH2+1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)N1CC=CC1C(=O)[O-],7.74,CZUHIGCKPAIESK-UHFFFAOYSA-N,,,,[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)N1CC=CC1C(=O)[O-],
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(CC(C)C)NC(=O)c1cccc(N)c1,7.74,WQUBEIMCFHCJCO-UHFFFAOYSA-N,,,,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(CC(C)C)NC(=O)c1cccc(N)c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=O][=C][Ring2][Ring1][O],NC(=[NH2+])c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1,7.74,PRMSFVUWLBPPLY-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1,
+[C][C][=Branch1][C][=N][N][C][C][C][Branch2][Ring2][=N][O][C][=C][C][=C][N][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],CC(=N)N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1,7.74,JABMRQOJSAZJAD-UHFFFAOYSA-O,,,,CC(=N)N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1,
+[C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][Branch1][C][C][NH2+1][C][C][C][NH2+1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C][C][C][C],CCCCOc1ccc(C(C)[NH2+]CCC[NH2+]CCC(c2ccccc2)c2ccccc2)cc1OCCCC,7.74,VSFIKHFVWBEFKU-UHFFFAOYSA-P,,,,CCCCOc1ccc(C(C)[NH2+]CCC[NH2+]CCC(c2ccccc2)c2ccccc2)cc1OCCCC,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],7.74,ITJPXEQXTKELKT-UHFFFAOYSA-I,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=N][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-],7.74,GKGJFUXSTSUKPB-UHFFFAOYSA-N,,,CHEMBL1233907,,
+[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][NH1][Ring1][Branch1],CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,7.74,QAHXABIFJPGWDD-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccccc1)C(=O)[O-],7.74,VGGGPCQERPFHOB-UHFFFAOYSA-N,3238.0,This molecule is a peptide.,CHEMBL1161364,,
+[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1],CNC(=O)C(Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1,7.74,HZAXNPDJVFUGDS-UHFFFAOYSA-N,,,,CNC(=O)C(Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1,
+[O][=C][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][N][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1],O=C(c1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,7.74,NSAQIPHWHHJZTN-UHFFFAOYSA-N,,,,O=C(c1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,
+[NH3+1][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],[NH3+]C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,7.74,MFFMDFFZMYYVKS-UHFFFAOYSA-O,,,,[NH3+]C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,
+[C][C][=C][C][=C][C][Branch1][Branch2][C][=C][NH1][N][=N][Ring1][Branch1][=C][Ring1][O],Cc1cccc(-c2c[nH]nn2)c1,7.74,XQHCBHNLRWLGQS-UHFFFAOYSA-N,,,CHEMBL194853,,118678.0
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][O][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl,7.74,UVSAHJWEJXWVGO-UHFFFAOYSA-N,,,CHEMBL96434,,54523.0
+[C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring2][Ring1][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][O][C],COc1ccc2c(nc(NC(=O)c3cccnc3)n3ccnc23)c1OC,7.74,UPKZCDMMPFGKML-UHFFFAOYSA-N,,,,COc1ccc2c(nc(NC(=O)c3cccnc3)n3ccnc23)c1OC,
+[O][=N][C][=Branch1][C][=O][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],O=NC(=O)CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1,7.74,WXANCNKNSTWLDT-UHFFFAOYSA-N,,,,O=NC(=O)CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1,
+[NH3+1][C][Branch2][Ring1][#Branch2][C][O][C][=C][N][=C][C][Branch1][=C][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][=C][Ring1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],[NH3+]C(COc1cncc(-c2ccc3n[nH]cc3c2)c1)Cc1c[nH]c2ccccc12,7.74,GQEPXNDANQTLHI-UHFFFAOYSA-O,,,,[NH3+]C(COc1cncc(-c2ccc3n[nH]cc3c2)c1)Cc1c[nH]c2ccccc12,
+[Cl][C][=C][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][O][C][C][NH2+1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CC[NH2+]CC2)cc1,7.74,LZMOSYUFVYJEPY-UHFFFAOYSA-O,,,,Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CC[NH2+]CC2)cc1,
+[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][Ring1][O][N],COc1cccc(OC)c1-c1cc2cnc(N)nc2nc1N,7.74,LRPHIAJXODIASX-UHFFFAOYSA-N,21850055.0,"cid is 21850055,compound_name is 6-(2,6-Dimethoxyphenyl)pyrido[2,3-D]pyrimidine-2,7-Diamine,cid_paras is 21850055,Molecular_Weight is 297.31,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 297.12257474,Monoisotopic_Mass is 297.12257474,Topological_Polar_Surface_Area is 109,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 360.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1234133,,
+[C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(NC(=O)C(CC(=O)NO)Cc1ccccc1)C(=O)O,7.74,OJCFZTVYDSKXNM-UHFFFAOYSA-N,10402181.0,"cid is 10402181,compound_name is 2-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-propionic acid,cid_paras is 10402181,Molecular_Weight is 294.30,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 294.12157168,Monoisotopic_Mass is 294.12157168,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 380,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL16046,,6081.0
+[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21,7.74,ILKDWZKZLIHMFM-UHFFFAOYSA-N,,,CHEMBL1231371,,228829.0
+[C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][O][C][C][O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][Ring2][Ring1][Branch1][C],CC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C,7.74,WRHOGNMBUWCIAC-UHFFFAOYSA-N,24784164.0,"cid is 24784164,compound_name is 5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-1H-pyrrole-3-carboxamide,cid_paras is 24784164,Molecular_Weight is 461.23,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 461.02478,Monoisotopic_Mass is 461.02478,Topological_Polar_Surface_Area is 92.6,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 484.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1169814,,223771.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2],NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1,7.74,MALIONKMKPITBV-UHFFFAOYSA-N,11624852.0,"cid is 11624852,compound_name is 2-(3-Chloro-4-Hydroxyphenyl)-N-[2-(4-Sulfamoylphenyl)ethyl]acetamide,cid_paras is 11624852,Molecular_Weight is 368.8,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 368.0597559,Monoisotopic_Mass is 368.0597559,Topological_Polar_Surface_Area is 118,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 515,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL606453,,209596.0
+[C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Branch1][Ring1][C][NH3+1][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch1],Cc1ccc(-c2c(C[NH3+])c(CC(C)C)nc(C)c2C(=O)[O-])cc1,7.74,NOAXOYPKZRNSHN-UHFFFAOYSA-N,,,CHEMBL1614729,,315470.0
+[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring2][Branch1],CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C#N)ccc21,7.74,ZAVRTXWWDAGODB-UHFFFAOYSA-O,,,,CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C#N)ccc21,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring2][Ring1][=N],CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1,7.74,SNHWMEWYAPKRQL-UHFFFAOYSA-N,11605092.0,"cid is 11605092,compound_name is 1-{5-Tert-Butyl-3-[(5-Oxo-1,4-Diazepan-1-Yl)carbonyl]thiophen-2-Yl}-3-Naphthalen-1-Ylurea,cid_paras is 11605092,Molecular_Weight is 464.6,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 464.18821194,Monoisotopic_Mass is 464.18821194,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 740,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1929215,,340840.0
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][N][N][=C][Branch1][C][C][N][=C][Ring1][N][Ring1][Branch2][C][=N][Ring2][Ring1][Branch1],COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1,7.74,IBOOEVQOPIWXHO-UHFFFAOYSA-N,,,,COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1,
+[C][C][=C][Branch2][Ring2][Ring2][C][C][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring1][#C][C][Ring2][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring2][Ring1][=C][C][C][#N],Cc1c(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CC#N,7.74,OZRJTNXVIRAQAD-UHFFFAOYSA-N,,,CHEMBL1761455,,323759.0
+[N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][C],NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1,7.74,KNOYHJOPRUTPSQ-UHFFFAOYSA-M,,,,NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1],COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccc(N)cc2)cc1NC(=O)CCC(=O)[O-],7.74,LOWPPNMRMWEKTJ-UHFFFAOYSA-M,,,,COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccc(N)cc2)cc1NC(=O)CCC(=O)[O-],
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#C],CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21,7.74,DFQAJLQXPSPNJE-UHFFFAOYSA-N,54592204.0,This molecule is a member of piperidines.,CHEMBL4649424,,670886.0
+[C][N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1][=C][N][=C][Ring2][Ring1][=Branch2][N],CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N,7.74,GEYLKEHPEKRUTC-UHFFFAOYSA-N,,,CHEMBL2152252,,362354.0
+[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][P][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring2][C],CC(C)c1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1,7.74,IVXKQJAJTVBVLV-UHFFFAOYSA-N,,,CHEMBL2152126,,362243.0
+[O][C][C][#C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C],OCC#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,7.74,GNTPQQUJBAFHOR-UHFFFAOYSA-N,,,,OCC#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,
+[O][C][C][#C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][C],OCC#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,7.74,GNTPQQUJBAFHOR-UHFFFAOYSA-N,,,,OCC#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][O][Ring2][Ring1][Branch1][=C][Ring2][Ring1][N],COc1cccc(Cc2nnc(-c3sc4ccccc4c3OC3CC[NH2+]CC3)o2)c1,7.74,RWKJYYGODHUKPP-UHFFFAOYSA-O,,,,COc1cccc(Cc2nnc(-c3sc4ccccc4c3OC3CC[NH2+]CC3)o2)c1,
+[C][=C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch2][Branch1][C][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Ring2][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C],C=CCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2cccnc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccc(CC=C)cc1)C(C)C,7.74,UMAUBNLPGFTUOF-UHFFFAOYSA-O,,,,C=CCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2cccnc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccc(CC=C)cc1)C(C)C,
+[O][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],O=C(NS(=O)(=O)c1ccccc1)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCOCC3)c2c1,7.74,GQYVRIAVVLRHPU-UHFFFAOYSA-N,10438092.0,"cid is 10438092,compound_name is 3-Cyclohexyl-2-(Furan-3-Yl)-1-[2-(Morpholin-4-Yl)-2-Oxoethyl]-N-(Phenylsulfonyl)-1h-Indole-6-Carboxamide,cid_paras is 10438092,Molecular_Weight is 575.7,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 575.20900695,Monoisotopic_Mass is 575.20900695,Topological_Polar_Surface_Area is 119,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 1020,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NS(=O)(=O)c1ccccc1)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCOCC3)c2c1,
+[N][C][=N][C][=N][C][C][Branch1][P][C][NH1+1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch1][C][O][=C][NH1][C][Ring2][Ring1][Ring1][=Ring1][#C],Nc1ncnc2c(C[NH+]3CC(O)C(O)C3CO)c[nH]c12,7.74,RCLRGJMFVIDWTM-UHFFFAOYSA-O,,,,Nc1ncnc2c(C[NH+]3CC(O)C(O)C3CO)c[nH]c12,
+[C][C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][Ring1][O],CCCOc1ccc(C(=O)C[NH+]2CC[NH+](C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1,7.74,WTKMCYZVMOTXKM-UHFFFAOYSA-P,,,,CCCOc1ccc(C(=O)C[NH+]2CC[NH+](C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1,
+[C][C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][=N][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][N][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=N],CCOc1cc(C(C)(C)C)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CC[NH+](CCCS(C)(=O)=O)CC1,7.74,QBGKPEROWUKSBK-UHFFFAOYSA-O,,,,CCOc1cc(C(C)(C)C)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CC[NH+](CCCS(C)(=O)=O)CC1,
+[C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P][Cl][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][Branch2],Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3Cl)ccc12,7.74,QJNFNCVAIRRBKM-UHFFFAOYSA-O,,,,Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3Cl)ccc12,
+O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCCC(=O)C1=C2C3=C4C1[Fe+10]2341567C2=C1C5C6=C27,O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCCC(=O)C1=C2C3=C4C1[Fe+10]2341567C2=C1C5C6=C27,7.74,LKKFECLGWHCVBV-UHFFFAOYSA-N,,,,O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCCC(=O)C1=C2C3=C4C1[Fe+10]2341567C2=C1C5C6=C27,
+[N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][#Branch2][N][C][C][C][C][NH2+1][C][Ring1][=Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][#Branch1][Ring1][N],NC(=O)c1ncc(NC2CCC[NH2+]C2)c2nc(-c3ccc(Cl)cc3)cn12,7.74,VUQDZGWRLHHYTB-UHFFFAOYSA-O,,,,NC(=O)c1ncc(NC2CCC[NH2+]C2)c2nc(-c3ccc(Cl)cc3)cn12,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][N][C][C][O][C][C][Ring1][=Branch1],C[NH2+]C(C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(C(=O)[O-])ccc23)c2ccccc2OC12CCOCC2,7.74,PXBQMHIHZVFKSD-UHFFFAOYSA-N,123480301.0,"cid is 123480301,compound_name is 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid,cid_paras is 123480301,Molecular_Weight is 547.6,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 7,Exact_Mass is 547.23185040,Monoisotopic_Mass is 547.23185040,Topological_Polar_Surface_Area is 126,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 925,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C[NH2+]C(C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(C(=O)[O-])ccc23)c2ccccc2OC12CCOCC2,
+[C][NH2+1][C][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],C[NH2+]C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,7.74,VGKDLMBJGBXTGI-UHFFFAOYSA-O,,,,C[NH2+]C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,
+[N][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][#Branch1],Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1,7.74,XXSDLQLNIVFIJI-UHFFFAOYSA-N,,,CHEMBL3781415,,520037.0
+[C][C][=Branch1][=C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O-1][C][=C][C][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Ring1][O],CC(=CC=CC(C)=CC(=O)[O-])C=C1CCCc2c(C)cccc21,7.74,PUNLLTFBKSEJRJ-UHFFFAOYSA-M,,,,CC(=CC=CC(C)=CC(=O)[O-])C=C1CCCc2c(C)cccc21,
+[C][C][=Branch1][C][=O][N][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(C=O)CC(=O)[O-])C(C)C,7.75,UKLBUYOCSAIWEW-UHFFFAOYSA-M,,,,CC(=O)NC(C(=O)NC(C=O)CC(=O)[O-])C(C)C,
+[C][NH2+1][C][C][C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][C][Ring2][Ring2][Ring1],C[NH2+]C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)NC(C)C)n3)c(OC)c2)C1,7.75,IMWRTDKZVXEHLE-UHFFFAOYSA-O,,,,C[NH2+]C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)NC(C)C)n3)c(OC)c2)C1,
+[O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][N][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][S][Ring1][N][C][C][N][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],O=C(NCc1ccc(OC(F)(F)F)c(F)c1)C1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1,7.75,JQLOVYLALGSISI-UHFFFAOYSA-N,57519700.0,"This molecule has been used in trials studying the treatment of Hepatitis C Virus Infection, Response to Therapy of.",,O=C(NCc1ccc(OC(F)(F)F)c(F)c1)C1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1,
+[O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1,7.75,TUVCWJQQGGETHL-UHFFFAOYSA-N,9884685.0,"This molecule is an organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a member of phenols, an organic heterotricyclic compound, a tertiary amino compound and an aromatic amine., This molecule is an inhibitor of p110α of class I PI3K.",CHEMBL573339,,
+[C][C][Branch1][C][O][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)[O-],7.76,NVXWTYLMZADTNN-UHFFFAOYSA-N,,,,CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][=C][C][=N][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][Branch2][N+1][Branch1][C][C][=C][Ring1][=N][C][=C][Ring1][P][C],Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](C)c2cc1C,7.76,KPDQZGKJTJRBGU-UHFFFAOYSA-O,6102786.0,"cid is 6102786,compound_name is 7,8,10-trimethyl-1H-benzo[g]pteridin-10-ium-2,4-dione,cid_paras is 6102786,Molecular_Weight is 257.27,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 0,Exact_Mass is 257.10385067,Monoisotopic_Mass is 257.10385067,Topological_Polar_Surface_Area is 75,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 1,Complexity is 413,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](C)c2cc1C,
+[C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(NC(=O)C1CCC[NH2+]1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(C(=O)[O-])C(C)C,7.76,OSBBIWRLQYDACH-UHFFFAOYSA-N,,,,CC(NC(=O)C1CCC[NH2+]1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(C(=O)[O-])C(C)C,
+[C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][=Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][O],Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O,7.76,MHPMAOLCNNEBOA-UHFFFAOYSA-N,,,CHEMBL501724,,186592.0
+[C][C][N][C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][=N][C][=C][N][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][S],CCn1c(-c2nonc2N)nc2cnc(C)cc21,7.76,QHFQFSACHXZZDN-UHFFFAOYSA-N,,,,CCn1c(-c2nonc2N)nc2cnc(C)cc21,
+[C][C][=N][C][Branch1][C][N][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][=C][Ring1][P][=C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][N],Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)C([NH3+])C(C)O)c3)cc2n1,7.76,CTJLRNBGVURJQO-UHFFFAOYSA-O,,,,Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)C([NH3+])C(C)O)c3)cc2n1,
+[O][=C][Branch1][C][O-1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][C][=C][Ring2][Ring1][Ring1],O=C([O-])CCCNC(=O)c1ccc(C2CCC(c3ccccc3)CC2O)cc1,7.769999999999999,OBWILOKKNDYPLX-UHFFFAOYSA-M,,,,O=C([O-])CCCNC(=O)c1ccc(C2CCC(c3ccccc3)CC2O)cc1,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][=Branch1],O=C(Nc1ccc(I)cc1)NC1CCCCC1,7.769999999999999,AQTBUVAFYDVTFD-UHFFFAOYSA-N,4357.0,This molecule is a member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodophenyl group. It is an organoiodine compound and a member of phenylureas.,CHEMBL1231797,,
+[C][C][O][N][=C][Branch1][C][O][C][=Ring1][=Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],Cc1onc(O)c1CC([NH3+])C(=O)[O-],7.769999999999999,UUDAMDVQRQNNHZ-UHFFFAOYSA-N,1221.0,This molecule is a non-proteinogenic alpha-amino acid.,CHEMBL13378,,4261.0
+[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C(Cc1cccs1)NC(B(O)O)c1cccc(C(=O)[O-])c1,7.769999999999999,HQLQTGGLHBYZSA-UHFFFAOYSA-M,,,,O=C(Cc1cccs1)NC(B(O)O)c1cccc(C(=O)[O-])c1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2],CCC(C)C(NS(=O)(=O)Cc1cccc(C(=O)[O-])c1)C(=O)NC(CCC(N)=[NH2+])C(=O)NCc1ccc(C(N)=[NH2+])cc1,7.769999999999999,UBGNMISWPGURDN-UHFFFAOYSA-O,,,,CCC(C)C(NS(=O)(=O)Cc1cccc(C(=O)[O-])c1)C(=O)NC(CCC(N)=[NH2+])C(=O)NCc1ccc(C(N)=[NH2+])cc1,
+[C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][C],CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1,7.769999999999999,NYQLXXDGJNYPPH-UHFFFAOYSA-O,,,,CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1,
+[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2],Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1,7.769999999999999,KWJVADNYZMUTJY-UHFFFAOYSA-O,,,,Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][Branch1][C][N][=O][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][=Branch2][Ring2][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][Ring2][#Branch2][Branch1][=O],CCC(C)C1NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C([NH3+])CC(N)=O)CSCC(=O)NCCCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CC(C)C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])NC(=O)C(C(C)O)NC1=O,7.769999999999999,OCGPXOGZBHMHGJ-UHFFFAOYSA-R,,,,CCC(C)C1NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C([NH3+])CC(N)=O)CSCC(=O)NCCCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CC(C)C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])NC(=O)C(C(C)O)NC1=O,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][Branch1][Ring1][C][O][C][Ring1][=Branch2],O=[N+]([O-])c1ccc2c(c1)C[NH2+]C(CO)C2,7.769999999999999,RNUCRXHRBPLYTA-UHFFFAOYSA-O,,,,O=[N+]([O-])c1ccc2c(c1)C[NH2+]C(CO)C2,
+[C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][P][=O],CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)CCc2ccc(Cl)s2)C1=O,7.769999999999999,IAUZEBLXCOCAFL-UHFFFAOYSA-N,10343728.0,"cid is 10343728,compound_name is 2-(5-Chloro-2-Thienyl)-N-{(3s)-1-[(1s)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}ethanesulfonamide,cid_paras is 10343728,Molecular_Weight is 450.0,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 449.0845909,Monoisotopic_Mass is 449.0845909,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 681,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)CCc2ccc(Cl)s2)C1=O,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][=O][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1,7.769999999999999,NGVLDCVDCLRYQG-UHFFFAOYSA-N,23586113.0,"cid is 23586113,compound_name is 2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-oxoacetamide,cid_paras is 23586113,Molecular_Weight is 314.36,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 314.09364285,Monoisotopic_Mass is 314.09364285,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 450.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1,
+[O][=C][Branch1][C][O-1][C][C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Branch2][=O],O=C([O-])CC1CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(CC2CC2)C1=O,7.769999999999999,OMAPWASVHLHIRY-UHFFFAOYSA-M,,,,O=C([O-])CC1CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(CC2CC2)C1=O,
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=N][Ring1][=Branch1],Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,7.769999999999999,NESXBRNDMQUVNG-UHFFFAOYSA-N,,,CHEMBL245549,,
+[C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc1ccccc1C(=O)[O-],7.769999999999999,LBMZLHCAPBBOFS-UHFFFAOYSA-M,,,,CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc1ccccc1C(=O)[O-],
+[C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][O][Ring2][Ring1][O],Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,7.769999999999999,GXPHKUHSUJUWKP-UHFFFAOYSA-N,5591.0,"This molecule was the first thiazolidinedione approved for use in the United States and was licensed for use in type 2 diabetes in 1997, but withdrawn 3 years later because of the frequency of liver injury including acute liver failure associated with its use.",CHEMBL408,,
+[C][C][=N][C][=C][Branch2][Ring2][Branch2][C][=C][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][C][=C][Ring1][S][=N][Ring2][Ring1][#Branch1][N][Ring2][Ring1][N][C][Branch1][C][C][C],Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C,7.769999999999999,PVTKDXZNSUHUMO-UHFFFAOYSA-N,,,CHEMBL477786,,
+[NH3+1][C][Branch2][Ring1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)Nc1ccc(OCC(O)c2ccccc2)cc1)C(=O)[O-],7.769999999999999,HHPPMARBWOSMFL-UHFFFAOYSA-N,,,,[NH3+]C(CCC(=O)Nc1ccc(OCC(O)c2ccccc2)cc1)C(=O)[O-],
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,7.769999999999999,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][S][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CSCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],7.769999999999999,AUSWZMPQDDVDBG-UHFFFAOYSA-K,,,,CSCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][Branch1][C][S][=N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O][C][=C][Ring1][P][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][Ring1][=Branch1][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1],O=C([O-])C[NH+](CC(=O)[O-])C(Cc1ccc(NC(S)=NC(CO)(CO)CO)cc1)C[NH+](CC(=O)[O-])C1CCCCC1[NH+](CC(=O)[O-])CC(=O)[O-],7.769999999999999,ZDJITWBUQUCYMP-UHFFFAOYSA-L,,,,O=C([O-])C[NH+](CC(=O)[O-])C(Cc1ccc(NC(S)=NC(CO)(CO)CO)cc1)C[NH+](CC(=O)[O-])C1CCCCC1[NH+](CC(=O)[O-])CC(=O)[O-],
+[O][=C][C][C][=C][C][Branch2][Ring2][S][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][P][N][Ring2][Ring2][Ring2],O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4S(=O)(=O)N4CCCC4)n3)ccc2N1,7.769999999999999,CKRPEFXFIJADJE-UHFFFAOYSA-N,,,CHEMBL529889,,170730.0
+[C][NH2+1][C][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],C[NH2+]C(C)Cc1ccc2c(c1)OCO2,7.769999999999999,SHXWCVYOXRDMCX-UHFFFAOYSA-O,,,,C[NH2+]C(C)Cc1ccc2c(c1)OCO2,
+[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][Branch2][NH2+1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][O],O=C(NC1c2ccccc2CC1O)C(Cc1cccc(O)c1)C([NH2+]CC1CC1)C(=O)NO,7.769999999999999,UACUZULRKJKTHE-UHFFFAOYSA-O,,,,O=C(NC1c2ccccc2CC1O)C(Cc1cccc(O)c1)C([NH2+]CC1CC1)C(=O)NO,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][O][C][=C][C][Branch1][P][C][C][Branch1][C][N][=N][N][C][=C][C][=N][C][=Ring1][#Branch2][Ring1][=Branch1][=N][C][=N][Ring1][S][C][Ring2][Ring1][=Branch1],CCN(CC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1,7.769999999999999,DKQKJWFBAJGEBC-UHFFFAOYSA-N,,,CHEMBL584934,,
+[C][O][C][=C][C][=N][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch2][C][=C][N][=C][C][Branch1][S][O][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][O][C],COc1cc2ncc3c(N)nc(-c4cncc(OCC([NH3+])Cc5ccccc5)c4)cc3c2cc1OC,7.769999999999999,XNXUJUXYVTYIGP-UHFFFAOYSA-O,,,,COc1cc2ncc3c(N)nc(-c4cncc(OCC([NH3+])Cc5ccccc5)c4)cc3c2cc1OC,
+[C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][Branch1][C][O][C][NH2+1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][N][Ring2][Ring2][Branch1],COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2,7.769999999999999,GCZHKZTYTMTFGU-UHFFFAOYSA-O,,,,COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2,
+[N][C][=C][N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][N][C][C][C][N+1][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O],NC=C1NN(c2cccc(C(F)(F)F)c2)C(=O)N(CCC[N+]2CCCCC2)C1=O,7.769999999999999,OMACZUDHDSCKDV-UHFFFAOYSA-N,,,,NC=C1NN(c2cccc(C(F)(F)F)c2)C(=O)N(CCC[N+]2CCCCC2)C1=O,
+[C][O][C][=C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],COc1cc2cncnc2cc1OCCc1ccc2ccccc2n1,7.769999999999999,REIGRVDNVZOVDL-UHFFFAOYSA-N,,,CHEMBL1738857,,322908.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=N][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][N][=N][Ring1][S][C][=N][Ring2][Ring1][#Branch1],CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1,7.769999999999999,PARUULGUCQEWNM-UHFFFAOYSA-N,,,CHEMBL1825096,,334447.0
+[C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][C][=N][C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N],CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,7.769999999999999,ZYQXEVJIFYIBHZ-UHFFFAOYSA-N,11620908.0,"This molecule is an orally bioavailable, small molecule and dual kinase inhibitor of human epidermal growth factor receptors 1 (EGFR/ErbB1) and 2 (HER2/ErbB2), with potential antineoplastic activity. EGFR/HER2 kinase inhibitor TAK-285 binds to and inhibits EGFR and HER2, which may result in the inhibition of tumor growth and angiogenesis, and tumor regression in EGFR/HER2-expressing tumors. This agent may be active against EGFR/HER2-expressing tumor cells that are resistant to trastuzumab. EGFR and HER2, receptor tyrosine kinases overexpressed in a variety of tumor cell types, play major roles in tumor cell proliferation and tumor vascularization. In addition, TAK-285 appears to pass the blood brain barrier (BBB) and does not appear to be a substrate for efflux pumps.",CHEMBL1614725,,315467.0
+[N][C][=C][C][Branch2][Branch1][Branch1][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][NH1][C][=C][S][C][=C][Ring1][Branch1][C][Ring1][#Branch2][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][O][=C][C][=N][Ring2][Ring2][C],Nc1cc(Cn2c(C(=O)[O-])c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)ccn1,7.769999999999999,DKKCMDSCGHLOLY-UHFFFAOYSA-M,,,,Nc1cc(Cn2c(C(=O)[O-])c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)ccn1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1,7.769999999999999,FHYUGAJXYORMHI-UHFFFAOYSA-N,4521392.0,"This molecule is a member of the class of benzamides that is 4-(imidazol-2-yl)benzamide carrying additional 1,3-benzodioxol-5-yl and pyridin-2-yl substituents at positions 4 and 5 respectively on the imidazole ring. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of benzamides, a member of imidazoles, a member of pyridines and a member of benzodioxoles.",CHEMBL440084,,100.0
+[O][=C][Branch2][Branch1][Ring1][N][C][=C][C][Branch2][Ring2][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][C][=C][Ring1][N][C][Ring2][Ring1][C][=O][=C][C][=C][Ring2][Ring1][=N][F][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCC(O)CO)cc2C3=O)ccc1F)c1ccccc1,7.769999999999999,ZPBRNNLSMHDHFY-UHFFFAOYSA-N,,,,O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCC(O)CO)cc2C3=O)ccc1F)c1ccccc1,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1,7.769999999999999,WZRFLSDVFPIXOV-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1,
+[O][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=C][Ring1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2],O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Br)cc12,7.769999999999999,UGRPNQCFWPYERM-UHFFFAOYSA-N,,,CHEMBL2035603,,352733.0
+[C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring2][#Branch2][C][C][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][C][S][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(C2C=CCS2)cc1)C(C)(C)C,7.769999999999999,STWLMMZJLVEECY-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(C2C=CCS2)cc1)C(C)(C)C,
+[C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],COC(C)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.769999999999999,OMMVFRZSBCRMQD-UHFFFAOYSA-O,,,,COC(C)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][Ring1][C][NH3+1][=C][Branch1][C][N][N][=C][Ring1][S][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O],Cn1c(=O)c2c(-c3ccccc3Br)c(C[NH3+])c(N)nc2n(C)c1=O,7.769999999999999,JGBNONXELAWFNR-UHFFFAOYSA-O,,,,Cn1c(=O)c2c(-c3ccccc3Br)c(C[NH3+])c(N)nc2n(C)c1=O,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,7.769999999999999,YWAYRCRFIWCXTL-UHFFFAOYSA-N,,,,CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,
+[C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][N][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][O],CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O,7.769999999999999,ODYYFDDUIDLRBK-UHFFFAOYSA-N,,,,CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O,
+[C][C][O][C][=C][C][Branch2][Ring2][P][C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring2][C][O][C][Branch1][C][C][C],CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C,7.769999999999999,QHVDUHFNSHQJRC-UHFFFAOYSA-N,11758260.0,"cid is 11758260,compound_name is 2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)-N-(3-sulfamoylphenyl)sulfonylacetamide,cid_paras is 11758260,Molecular_Weight is 598.7,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 11,Exact_Mass is 598.15559166,Monoisotopic_Mass is 598.15559166,Topological_Polar_Surface_Area is 184,""Unit"":""Ų"",Heavy_Atom_Count is 41,Formal_Charge is 0,Complexity is 1080,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2431608,,393670.0
+[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][S][NH2+1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][Ring1][P][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring1][#C],CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2,7.769999999999999,NUISAGYICVEVAE-UHFFFAOYSA-O,,,,CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2,
+[C][C][C][C][=C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCCC=CCCOC1OC(CO)C(O)C(O)C1O,7.769999999999999,IZUYBOMZSNVQJI-UHFFFAOYSA-N,163061695.0,This molecule is a natural product found in Baccaurea ramiflora with data available.,,CCCC=CCCOC1OC(CO)C(O)C(O)C1O,
+[C][C][C][C][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2],CCCCNc1ncc(-c2ccccn2)c(NC2CCC(O)CC2)n1,7.769999999999999,DMDQOCLVSGUEJT-UHFFFAOYSA-N,,,,CCCCNc1ncc(-c2ccccn2)c(NC2CCC(O)CC2)n1,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][C],O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3cccs3)c12,7.769999999999999,GPIHPADNHDARBD-UHFFFAOYSA-N,,,CHEMBL4210889,,615651.0
+[C][C][O][C][=C][C][Branch2][Ring2][P][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][N][=N][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring2][Ring1][O][C][Branch1][C][C][C],CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C(C)C)ccc1OC(C)C,7.769999999999999,QHJUWQXHNUKLAP-UHFFFAOYSA-N,,,CHEMBL3114841,,402186.0
+[N][C][=N][C][=N][C][=C][C][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][P][Ring1][=N],Nc1ncnc2ccc(-c3ccnc(F)c3)nc12,7.769999999999999,CLODUYRNZMIONW-UHFFFAOYSA-N,,,CHEMBL3262590,,419383.0
+[C][C][#C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][C][N][Ring1][S][C][=C][C][=C][Branch1][S][S][=Branch1][C][=N][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N],CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=N)(=O)C(F)(F)F)cc1,7.769999999999999,ULWPZVFGWXVNBJ-UHFFFAOYSA-N,123365937.0,"cid is 123365937,compound_name is 5-[3-Prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazin-1-yl]sulfonylpyridin-2-amine,cid_paras is 123365937,Molecular_Weight is 487.5,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 4,Exact_Mass is 487.09596635,Monoisotopic_Mass is 487.09596635,Topological_Polar_Surface_Area is 137,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 954,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=N)(=O)C(F)(F)F)cc1,
+[C][O][C][C][C][N][Branch2][Ring2][Ring2][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=C][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O],COC1CCN(c2nccc(Nc3cc4c(ccn4C4CCCC4)cn3)n2)CC1,7.769999999999999,BYMFSZLMPVZBJV-UHFFFAOYSA-N,,,CHEMBL3354189,,430747.0
+[C][O][C][=C][C][=C][Branch2][Branch1][C][O][C][C][N][C][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][C][C][C][C][Branch1][Branch1][C][Ring1][=N][=O][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring2][Ring1][O][C],COc1ccc(OCCN2CC(C(O)CO)C3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC,7.769999999999999,JKYLGBPUGDRSCP-UHFFFAOYSA-N,,,,COc1ccc(OCCN2CC(C(O)CO)C3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][S][S][C][C][N][C][=Branch1][C][=O][C][N][C][Ring2][Ring2][=C][=O],CC(C)CC1NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C2CCC[NH2+]2)CSSCCNC(=O)CNC1=O,7.769999999999999,FYWCLFRHBDHUPA-UHFFFAOYSA-O,,,,CC(C)CC1NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C2CCC[NH2+]2)CSSCCNC(=O)CNC1=O,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)[O-])C(C)C)C(C)C,7.769999999999999,FAXGPCHRFPCXOO-UHFFFAOYSA-M,24916841.0,This molecule is a pentapeptide and a monocarboxylic acid anion. It is a conjugate base of a pepstatin A.,,CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)[O-])C(C)C)C(C)C,
+[C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][N][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],CC1CN(C(=O)C(C)(O)C(F)(F)F)C(C)CN1C(=O)c1ccc(C#N)cc1,7.78,IWFSHKKFDSWNLZ-UHFFFAOYSA-N,,,,CC1CN(C(=O)C(C)(O)C(F)(F)F)C(C)CN1C(=O)c1ccc(C#N)cc1,
+[C][C][Branch1][C][C][N][C][Branch2][Ring1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][P][Ring2][Ring2][=Branch1],CC(C)n1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3ccccc3)c(=O)c21,7.78,UFHOPRVARZPTSH-UHFFFAOYSA-M,,,,CC(C)n1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3ccccc3)c(=O)c21,
+[C][C][C][C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Branch1][O][C][C][F][=C][Ring1][N][=N][C][=Ring1][P][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2],CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1,7.78,FZFMUZLLFBZGTQ-UHFFFAOYSA-N,,,CHEMBL2426558,,393100.0
+[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][Cl][=C][Ring1][O][=N][Ring2][Ring1][=Branch1],Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1,7.78,XWPREILQIYDJMT-UHFFFAOYSA-N,,,CHEMBL2443204,,395641.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][Cl],NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl,7.78,ZQEDEEFNLDNUEW-UHFFFAOYSA-N,,,CHEMBL2443188,,395625.0
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch2][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(C)O)C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)[O-],7.79,QLFOSKNNLYZCAT-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(C)O)C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)[O-],7.79,JTKGEXMJNNEBRH-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][NH2+1][C][Branch1][Ring1][C][NH3+1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1[NH2+]C(C[NH3+])C(O)C(O)C1O,7.79,AKIVXVRDQKFDJC-UHFFFAOYSA-P,,,,CC1[NH2+]C(C[NH3+])C(O)C(O)C1O,
+[C][C][C][C][C][C][Branch1][=Branch1][C][C][C][C][C][S][C][NH1][N][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1],CCCCCC(CCCCC)Sc1[nH]nnc1C(=O)[O-],7.8,GROSWUGUHPUYIU-UHFFFAOYSA-M,,,,CCCCCC(CCCCC)Sc1[nH]nnc1C(=O)[O-],
+[C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Branch2][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][=N][C],CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)CC)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,7.8,WVOQFNOZCJSUSJ-UHFFFAOYSA-N,,,,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)CC)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[C][C][=N][C][=C][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][S][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Ring1][#C][=O][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][C][=Branch1][C][=O][NH1][Ring2][Ring2][Ring2],Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN(C(CCC(=O)[O-])C(=O)[O-])C5=O)cc3c2c(=O)[nH]1,7.8,BRVFNEZMTRVUGW-UHFFFAOYSA-L,,,,Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN(C(CCC(=O)[O-])C(=O)[O-])C5=O)cc3c2c(=O)[nH]1,
+[C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][#Branch1],CCCCOc1ccc(S(=O)(=O)N2CC(NS(C)(=O)=O)CC2C(=O)NO)cc1,7.8,ULDXUWXTVRRUND-UHFFFAOYSA-N,,,,CCCCOc1ccc(S(=O)(=O)N2CC(NS(C)(=O)=O)CC2C(=O)NO)cc1,
+[C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][=C][Ring1][=C][S][Ring2][Ring1][Ring2],CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1,7.8,JFVNFXCESCXMBC-UHFFFAOYSA-N,6852167.0,"cid is 6852167,compound_name is N-(5-(4-Chloro-3-(N-(2-hydroxyethyl)sulfamoyl)phenyl)-4-methylthiazol-2-yl)acetamide,cid_paras is 6852167,Molecular_Weight is 389.9,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 389.0270760,Monoisotopic_Mass is 389.0270760,Topological_Polar_Surface_Area is 145,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 543,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1229535,,
+[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2][C],CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1C,7.8,MGUQWAOYPINSIT-UHFFFAOYSA-M,,,,CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1C,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][S],NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1,7.8,MRLVIVXGUGNENL-UHFFFAOYSA-N,,,CHEMBL386049,,
+[C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][C][Ring1][=Branch1][C][C][Ring2][Ring1][C],CC(=O)N(C)C1CCC(C(C)C([NH3+])C(=O)N2CCC(F)C2)CC1,7.8,BZFQBRSDORUYAB-UHFFFAOYSA-O,,,,CC(=O)N(C)C1CCC(C(C)C([NH3+])C(=O)N2CCC(F)C2)CC1,
+[C][NH1+1][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][N][Branch1][P][C][=C][C][=C][O][N][=C][Branch1][C][N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][F][C][Branch1][C][F][=C][Ring2][Ring1][=C],C[NH+](C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,7.8,MGUDDBRJHXFTEY-UHFFFAOYSA-O,,,,C[NH+](C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][P][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring2][Branch1][C][C][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C,7.8,AWOPQBWUWCOWJO-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C,
+[C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O],CC(NC(=O)CCCCCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(=O)NCCCCCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(N)=O,7.8,SOPDRJHPMMUFQM-UHFFFAOYSA-P,,,,CC(NC(=O)CCCCCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(=O)NCCCCCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(N)=O,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,7.8,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][S][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][Ring2][=Branch2][Branch1][=O],CSCCC1NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC1=O,7.8,IGCLQHYRDWNMGE-UHFFFAOYSA-K,,,,CSCCC1NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CSSCC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC1=O,
+[C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N],CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1,7.8,BEFAEFLFXOZVJY-UHFFFAOYSA-N,,,CHEMBL549725,,198957.0
+[C][NH1+1][C][C][C][Branch2][Ring2][Branch1][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch2],C[NH+]1CCC(N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1,7.8,HMOAZJHSXXENHE-UHFFFAOYSA-O,,,,C[NH+]1CCC(N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2],Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)C1CCN(S(C)(=O)=O)C1,7.8,OTRAFCFYTZJLKH-UHFFFAOYSA-N,,,,Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)C1CCN(S(C)(=O)=O)C1,
+[O][=C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Branch2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][N][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],O=c1n(C2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1,7.8,YZJYYYWPZRYBLV-UHFFFAOYSA-N,,,CHEMBL1644639,,317831.0
+[C][NH1+1][C][C][N][Branch2][Branch1][=N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring2][Branch2],C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccc(Cl)cc2)cn3Cc2ccc(S(C)(=O)=O)cc2)CC1,7.8,UNFJKYZUZIXOQX-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccc(Cl)cc2)cn3Cc2ccc(S(C)(=O)=O)cc2)CC1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=N][C][=C][C][=C][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][Ring1][#C][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch2],NS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(-c5ccccc5)cc4c3n2)c1,7.8,ZSSGEBJSMMYEMX-UHFFFAOYSA-N,,,,NS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(-c5ccccc5)cc4c3n2)c1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(C)CC(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,7.8,GDWPXDCWMHONRV-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)C,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C],NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1,7.8,QTBXXSHAPCGITL-UHFFFAOYSA-N,10379020.0,"CID is 10379020,compound_name is 4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide,cid_paras is 10379020,Molecular_Weight is 282.24,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 282.02859781,Monoisotopic_Mass is 282.02859781,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 394.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL451234,,
+[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][C][=C][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][=Branch2][C][=Ring1][=N],Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)C)nnc2c1,7.8,QOUXRSOLEJEKEB-UHFFFAOYSA-N,,,CHEMBL2087500,,358238.0
+[O][=C][N][C][C][Branch1][P][C][=C][NH1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][C][Ring1][S][C][=C][NH1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],O=C1NCC(c2c[nH]c3cc(Br)ccc23)=NC1c1c[nH]c2cc(Br)ccc12,7.8,DWXXRVSDSQITSJ-UHFFFAOYSA-N,,,,O=C1NCC(c2c[nH]c3cc(Br)ccc23)=NC1c1c[nH]c2cc(Br)ccc12,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1,7.8,DSRXYFSONVBAKS-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1,7.8,UXGJAOIJSROTTN-UHFFFAOYSA-N,,,CHEMBL179583,,104822.0
+[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C][=N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring1][P][=O],Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O,7.8,ZMAZXHICVRYLQN-UHFFFAOYSA-O,,,,Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O,
+[O][=C][Branch1][Ring1][N][O][C][=C][NH1][C][Branch2][Ring1][#C][N][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=NH1+1][C][Ring2][Ring1][=Branch1][=O],O=C(NO)c1c[nH]c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH+]c1=O,7.8,FNNKXGWDBVPDKY-UHFFFAOYSA-O,,,,O=C(NO)c1c[nH]c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH+]c1=O,
+[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][=N][O][C][=C][C][=C][O][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Ring1][=N][=C][Ring1][P][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C],COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c3)c2cc1OC,7.8,ZCCVUGDQCAGCAA-UHFFFAOYSA-N,,,CHEMBL3809422,,
+[C][O][C][=C][C][Branch2][Branch1][Ring1][N][C][=N][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Ring2][O][C],COc1cc(Nc2nccc(N3CCCC(C(=O)NCc4cccc(OC(F)(F)F)c4)C3)n2)cc(OC)c1OC,7.8,LDRVTAIULYJYRP-UHFFFAOYSA-N,,,,COc1cc(Nc2nccc(N3CCCC(C(=O)NCc4cccc(OC(F)(F)F)c4)C3)n2)cc(OC)c1OC,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][O][N][=C][Ring1][#C][N],NC(=O)c1cc2cc(Br)c(C(F)(F)F)nc2nc1N,7.8,CENBBVPSOFGGNG-UHFFFAOYSA-N,,,CHEMBL2163365,,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=C][C][=C][Branch1][#C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=N][Ring1][S][C][=C][Ring2][Ring1][Branch2],FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1,7.8,NODCQQSEMCESEC-UHFFFAOYSA-N,11545419.0,"cid is 11545419,compound_name is 5-(1h-Pyrrolo[2,3-B]pyridin-3-Ylmethyl)-N-[4-(Trifluoromethyl)benzyl]pyridin-2-Amine,cid_paras is 11545419,Molecular_Weight is 382.4,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 382.14053105,Monoisotopic_Mass is 382.14053105,Topological_Polar_Surface_Area is 53.6,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 493,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL4224714,,618463.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][S][C][=C][C][=C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][=Branch2],NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccnc(Cl)c4)s3)cccc2s1,7.8,SKAFXNGFXPGQIG-UHFFFAOYSA-N,,,CHEMBL5074567,,701207.0
+[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1],COCCNC(=O)c1ccc(-c2ccc3c(C)cc(=O)[nH]c3c2)c(Cl)c1,7.8,BENWFAKBOBCZKA-UHFFFAOYSA-N,,,CHEMBL2381639,,
+[C][N][C][=C][N][=C][Ring1][Branch1][C][NH1+1][C][C][C][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring1][P][=O][C][C][Ring2][Ring1][#Branch1],Cn1ccnc1C[NH+]1CCC2(CCN(c3ccc(-c4ccccc4)cc3)C2=O)CC1,7.8,QFZKAEGCEQQJEP-UHFFFAOYSA-O,,,,Cn1ccnc1C[NH+]1CCC2(CCN(c3ccc(-c4ccccc4)cc3)C2=O)CC1,
+[N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1],Nc1nccnc1C(=O)Nc1cnccc1N1CCCC([NH3+])C1,7.8,PKUDLMDWOHMCHC-UHFFFAOYSA-O,,,,Nc1nccnc1C(=O)Nc1cnccc1N1CCCC([NH3+])C1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C([O-])C=Cc1ccc(O)cc1,7.8,NGSWKAQJJWESNS-UHFFFAOYSA-M,,,,O=C([O-])C=Cc1ccc(O)cc1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][#Branch2][C][C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][Ring2][Ring1][#C][=O],CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC(NC(=O)Nc3ccccc3)C2)C1=O,7.8,CVMRAJSOLFSMNH-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC(NC(=O)Nc3ccccc3)C2)C1=O,
+[C][O][C][C][C][N][Branch2][Ring2][O][C][=N][C][=C][C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][Ring1][N][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][=C],COC1CCN(c2nccc(Nc3cc4c(cn3)cc(-c3cn[nH]c3)n4C(C)C)n2)CC1,7.8,GZCREURYZWXRHS-UHFFFAOYSA-N,,,CHEMBL3354187,,430745.0
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1],Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,7.8,PHXJVRSECIGDHY-UHFFFAOYSA-P,,,,Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,
+[C][O][C][=C][C][=C][Branch2][Branch1][C][O][C][C][N][C][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][C][C][C][C][Branch1][Branch1][C][Ring1][=N][=O][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring2][Ring1][O][C],COc1ccc(OCCN2CC(C(O)CO)C3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC,7.8,JKYLGBPUGDRSCP-UHFFFAOYSA-N,,,,COc1ccc(OCCN2CC(C(O)CO)C3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC,
+[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][P][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccccc1,7.809999999999999,TUWDLUFFAHHNEF-UHFFFAOYSA-N,,,CHEMBL2153434,,362861.0
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C1CC=CN1C(=O)C(C)NC(=O)C1CCC[NH2+]1)C(=O)NCC(=O)[O-],7.809999999999999,MEGZFSXWACZTMG-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C1CC=CN1C(=O)C(C)NC(=O)C1CCC[NH2+]1)C(=O)NCC(=O)[O-],
+[C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],7.82,BQEJZTFGVLTXOM-UHFFFAOYSA-P,,,,CCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][Branch1][C][C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring2][Ring1][C][=O][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)C(O)C(F)(F)F,7.82,YBXORUXIJUKPMR-UHFFFAOYSA-N,23585842.0,"cid is 23585842,compound_name is 2-[2-(4-aminophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]acetamide,cid_paras is 23585842,Molecular_Weight is 491.5,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 8,Exact_Mass is 491.14502454,Monoisotopic_Mass is 491.14502454,Topological_Polar_Surface_Area is 163,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 906.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)C(NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)C(O)C(F)(F)F,
+[C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][O],CN1C(=O)C(O)c2cc(S(=O)(=O)N3CCCC3COc3ccccc3)ccc21,7.82,ALVJJWYMQFQZSA-UHFFFAOYSA-N,23585881.0,"cid is 23585881,compound_name is (3S)-3-hydroxy-1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-3H-indol-2-one,cid_paras is 23585881,Molecular_Weight is 402.5,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 402.12494298,Monoisotopic_Mass is 402.12494298,Topological_Polar_Surface_Area is 95.5,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 673.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CN1C(=O)C(O)c2cc(S(=O)(=O)N3CCCC3COc3ccccc3)ccc21,
+[O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][N][C][=N][C][Branch1][S][S][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][S],Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CC[NH2+]CC3)n2)cc1,7.82,AIBKIFHSQQYXLG-UHFFFAOYSA-O,,,,Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CC[NH2+]CC3)n2)cc1,
+[C][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][O][C][=Branch1][C][=O][O-1],C=C(OC1C=CC=C(C(=O)[O-])C1O)C(=O)[O-],7.82,NTGWPRCCOQCMGE-UHFFFAOYSA-L,5460580.0,This molecule is a dicarboxylic acid dianion. It is a conjugate base of an isochorismic acid.,,C=C(OC1C=CC=C(C(=O)[O-])C1O)C(=O)[O-],
+[N][C][=N][C][Branch1][C][N][=C][Branch2][Branch1][#Branch1][C][C][C][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C][Branch1][C][O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][NH1][Ring2][Ring2][Branch1],Nc1nc(N)c(CCCC(c2ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc2)C(O)(O)C(F)(F)F)c(=O)[nH]1,7.82,FMIDASIQPIKMCV-UHFFFAOYSA-L,,,,Nc1nc(N)c(CCCC(c2ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc2)C(O)(O)C(F)(F)F)c(=O)[nH]1,
+[O][=C][N][C][=Branch1][C][=O][C][C][Ring1][=Branch1][=C][C][C][=C][C][=C][C][=Ring1][=Branch1][N][C][Ring1][=Branch2][=C][C][=Ring1][=N][C][C][=C][C][=C][C][=Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][Ring1][#C][O][Ring1][Branch1],O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1,7.82,OTPNDVKVEAIXTI-UHFFFAOYSA-N,3387354.0,This molecule is an indolocarbazole.,CHEMBL304428,,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,7.82,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[C][C][Branch1][C][C][Branch2][Ring1][O][O][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(=O)[O-],7.82,ZECCQELUYUPTSB-UHFFFAOYSA-M,,,,CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(=O)[O-],
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],CC(C)COC(=O)NC(C(=O)NC(CC1CC1)C(=O)NC(CC1CC1)C(O)C(=O)NCC(=O)NC(C(=O)[O-])c1ccccc1)C1CCCCC1,7.82,CBUBHKAGTNFQLO-UHFFFAOYSA-M,,,,CC(C)COC(=O)NC(C(=O)NC(CC1CC1)C(=O)NC(CC1CC1)C(O)C(=O)NCC(=O)NC(C(=O)[O-])c1ccccc1)C1CCCCC1,
+[C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,7.82,VPNIQGRFZCTBEZ-UHFFFAOYSA-O,,,,CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,
+[C][C][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][O][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][#C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCC(NC(=O)OC1CN(C(=O)Nc2c(C)noc2C)CC1(C)C)C(O)C(=O)NC(C)c1ccccc1,7.82,VVZICJQTDYOKIN-UHFFFAOYSA-N,11840909.0,"cid is 11840909,compound_name is (3S)-1-{[(3,5-Dimethylisoxazol-4-YL)amino]carbonyl}-4,4-dimethylpyrrolidin-3-YL{(1S)-1-[1-hydroxy-2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl]pentyl}carbamate,cid_paras is 11840909,Molecular_Weight is 543.7,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 11,Exact_Mass is 543.30568404,Monoisotopic_Mass is 543.30568404,Topological_Polar_Surface_Area is 146,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 835,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCC(NC(=O)OC1CN(C(=O)Nc2c(C)noc2C)CC1(C)C)C(O)C(=O)NC(C)c1ccccc1,
+[C][O][C][=C][C][=C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][C][C][NH1+1][Ring1][Branch1][C][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#C],COc1ccc(CN2C(=O)C3C(C2C(C)C)C2CCC[NH+]2C3c2ccc(C(N)=[NH2+])cc2)cc1,7.82,XETNTDPUFDNJKX-UHFFFAOYSA-P,,,,COc1ccc(CN2C(=O)C3C(C2C(C)C)C2CCC[NH+]2C3c2ccc(C(N)=[NH2+])cc2)cc1,
+[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=N][Ring1][N][N][=C][Ring2][Ring1][Ring1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=N][=O],CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O,7.82,AHJRHEGDXFFMBM-UHFFFAOYSA-O,,,,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][N][C][=Branch1][C][=O][N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],CC(C)COC(=O)NC(C(=O)NN(CC1CC1)C(=O)NC(CC1CC1)C(O)C(=O)NCC(=O)NC(C(=O)[O-])c1ccccc1)C1CCCCC1,7.82,PLFWZBVXDUFZCY-UHFFFAOYSA-M,,,,CC(C)COC(=O)NC(C(=O)NN(CC1CC1)C(=O)NC(CC1CC1)C(O)C(=O)NCC(=O)NC(C(=O)[O-])c1ccccc1)C1CCCCC1,
+[C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=O],CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O,7.82,PHLKBODTBJLXRD-UHFFFAOYSA-N,9549258.0,"cid is 9549258,compound_name is 6-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide,cid_paras is 9549258,Molecular_Weight is 472.0,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 471.0689409,Monoisotopic_Mass is 471.0689409,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 771,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O,
+[O][C][C][O][C][Branch2][Ring1][O][N][C][=N][C][C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][Branch1][C][O][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O],OCC1OC(NC2=NC3C(S2)C(O)C(O)C3(O)CO)C(O)C(O)C1O,7.82,UISBBVOCYJQFAA-UHFFFAOYSA-N,15991560.0,"cid is 15991560,compound_name is (3aS,4R,5S,6S,6aS)-4-(hydroxymethyl)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazole-4,5,6-triol,cid_paras is 15991560,Molecular_Weight is 382.39,XLogP3 is -4.3,Hydrogen_Bond_Donor_Count is 9,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 4,Exact_Mass is 382.10460146,Monoisotopic_Mass is 382.10460146,Topological_Polar_Surface_Area is 221,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 540,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 10,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,OCC1OC(NC2=NC3C(S2)C(O)C(O)C3(O)CO)C(O)C(O)C1O,
+[C][C][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][=C][Branch2][Ring2][N][C][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1],CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,7.82,SUJUHGSWHZTSEU-UHFFFAOYSA-N,54682461.0,"This molecule is an antiretroviral protease inhibitor used in the therapy and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels and is a rare cause of clinically apparent, acute liver injury. In coinfected patients, hepatic injury during highly active antiretroviral therapy including tipranavir may be a result of exacerbation of the underlying chronic hepatitis B or C, rather than a direct effect of the medication.",,CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][NH1][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][C][Ring2][Ring1][C][=Ring1][=N][C][=C][Ring2][Ring1][=N],CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1,7.82,BFHQTAMNYUCFBP-UHFFFAOYSA-N,16758212.0,"cid is 16758212,compound_name is 2-(2,4-Dichloro-Phenyl)-7-Hydroxy-1h-Benzoimidazole-4-Carboxylic Acid [2-(4-Methanesulfonylamino-Phenyl)-Ethyl]-Amide,cid_paras is 16758212,Molecular_Weight is 519.4,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 518.0582317,Monoisotopic_Mass is 518.0582317,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 805,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL436837,,154885.0
+[N][#C][C][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][P][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],N#CC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCCC12Cc1ccc(C#N)cc1,7.82,TZCXQSNBTXDAJG-UHFFFAOYSA-N,11697164.0,"cid is 11697164,compound_name is 8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolizine-1-carbonitrile,cid_paras is 11697164,Molecular_Weight is 408.3,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 407.0592175,Monoisotopic_Mass is 407.0592175,Topological_Polar_Surface_Area is 67.9,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 772,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,N#CC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCCC12Cc1ccc(C#N)cc1,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Branch1][C][O][C][Branch1][C][N][=O][C][Ring2][Ring1][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1],CC(C)(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(O)C(N)=O)C2(C)C)C1CCCCC1,7.82,PFCUTOZLTMAHAU-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(O)C(N)=O)C2(C)C)C1CCCCC1,
+[C][C][=C][C][Branch2][Branch1][Branch2][C][N+1][C][C][N][Branch2][Ring2][O][C][=C][Branch1][C][Br][C][=N][C][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][NH1][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][C][C][C][Ring2][Ring1][=N][=N][O][Ring2][Ring2][Ring1],Cc1cc(C[N+]2CCN(c3c(Br)cnc4nc(-c5ccc(N6CC[N+](C)CC6)cc5)[nH]c34)CC2)no1,7.82,OPRIRJKVKSURBT-UHFFFAOYSA-N,,,,Cc1cc(C[N+]2CCN(c3c(Br)cnc4nc(-c5ccc(N6CC[N+](C)CC6)cc5)[nH]c34)CC2)no1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F][C][Ring2][Ring1][S],CS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)cc2)C(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1,7.82,CUZHVTKMXOGVKA-UHFFFAOYSA-N,,,,CS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)cc2)C(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1,
+[C][C][Branch2][Branch1][=Branch1][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,7.82,PSSKPAZTPVDDNS-UHFFFAOYSA-O,,,,CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,
+[C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][Branch1][C][C][C],COc1cc(O)c(C(=O)N2Cc3ccccc3C2)cc1C(C)C,7.82,RFBYLLKEEZKILL-UHFFFAOYSA-N,11955555.0,"cid is 11955555,compound_name is 1,3-Dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone,cid_paras is 11955555,Molecular_Weight is 311.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 311.15214353,Monoisotopic_Mass is 311.15214353,Topological_Polar_Surface_Area is 49.8,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 411,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1215468,,
+[C][N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Branch1][C][O][C][=C][Ring1][P][C][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=N][Ring2][Ring1][#C][C][=Branch1][C][=O][N][C][Ring1][S][=O],Cn1c2cc(C(=O)NCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,7.82,LFRLUVCEFWYSFT-UHFFFAOYSA-O,,,,Cn1c2cc(C(=O)NCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,
+[C][=C][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][O][C][Branch1][N][C][NH1+1][Branch1][C][C][C][C][C][C][O][NH3+1][C][Branch1][C][O][C][Ring1][#C][O],C=Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCCCO[NH3+])C(O)C1O,7.82,VBMQGBHLTGUKSA-UHFFFAOYSA-O,,,,C=Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCCCO[NH3+])C(O)C1O,
+[C][S+1][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],C[S+](O)c1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1,7.82,KYGLHXZEPHFBSK-UHFFFAOYSA-N,,,,C[S+](O)c1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1,
+[O][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N],O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ncccn2)CC1,7.82,UZEPPAOAIDTLTK-UHFFFAOYSA-N,24748513.0,"cid is 24748513,compound_name is N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide,cid_paras is 24748513,Molecular_Weight is 381.3,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 380.0806812,Monoisotopic_Mass is 380.0806812,Topological_Polar_Surface_Area is 67.4,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 429.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL589136,,206835.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N+1][Branch2][Ring2][=Branch2][C][C][=C][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=C],CS(=O)(=O)N1CC[N+](Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1,7.82,UIWOSVVREDNFNM-UHFFFAOYSA-N,,,,CS(=O)(=O)N1CC[N+](Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1,
+[C][C][=C][C][Branch2][Ring2][N][N][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][N+1][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=C][=N][NH1][Ring2][Ring1][#C],Cc1cc(Nc2nn(C3CCOCC3)c(=O)c3cc(C[N+]4CC[N+](C)CC4)ccc23)n[nH]1,7.82,FMVLUWVWILMOHE-UHFFFAOYSA-N,,,,Cc1cc(Nc2nn(C3CCOCC3)c(=O)c3cc(C[N+]4CC[N+](C)CC4)ccc23)n[nH]1,
+[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#Branch2][S][C][=C][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][NH2+1][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][S][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2],COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(C[NH2+]C(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1,7.82,ZHXNIYGJAOPMSO-UHFFFAOYSA-O,,,,COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(C[NH2+]C(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],NS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1,7.82,MTGVDZIMBQRGPD-UHFFFAOYSA-N,,,CHEMBL1614844,,315492.0
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][N][Ring1][S][C][C][C][C][NH2+1][C][C][Ring1][=Branch1],Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CC[NH2+]CC1,7.82,MMRLNUFECMEMSQ-UHFFFAOYSA-O,,,,Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CC[NH2+]CC1,
+[NH3+1][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=C][Ring1][O][Cl][C][C][Ring2][Ring1][Branch1],[NH3+]C1CCC(C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)CC1,7.82,WHXKGHDWNQPZNP-UHFFFAOYSA-O,,,,[NH3+]C1CCC(C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)CC1,
+[C][=C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],C=CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,7.82,BICRTLVBTLFLRD-UHFFFAOYSA-N,,,,C=CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C],CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,7.82,NCDNCNXCDXHOMX-UHFFFAOYSA-N,5076.0,This molecule is a N-acyl-amino acid.,CHEMBL3182552,,
+[C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,7.82,VPNIQGRFZCTBEZ-UHFFFAOYSA-O,,,,CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1,7.82,BAZFHAGOCKJYHX-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][C][=C][C][=N][C][Ring1][=Branch1][=O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],CS(=O)(=O)NC(=O)c1c(C2C=CC=NC2=O)c2c3occc3ccc2n1Cc1cc(F)ccc1F,7.82,YCZGWKQGNGSJNZ-UHFFFAOYSA-N,,,,CS(=O)(=O)NC(=O)c1c(C2C=CC=NC2=O)c2c3occc3ccc2n1Cc1cc(F)ccc1F,
+[C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch2][Ring1][=Branch2][C][C][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][C][Ring2][Ring1][Ring2],CCc1cncnc1N1CC[NH+](Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1,7.82,FBLPQCAQRNSVHB-UHFFFAOYSA-O,,,,CCc1cncnc1N1CC[NH+](Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1,
+[C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][=C][C][=N][C][Branch2][Ring1][S][N][C][=C][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][=Branch2],Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CC[NH+](C)CC3)ccc2OC(F)(F)F)n1,7.82,HGBZKLOZYQAERY-UHFFFAOYSA-O,,,,Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CC[NH+](C)CC3)ccc2OC(F)(F)F)n1,
+[C][C][=C][C][Branch2][Ring2][Branch2][C][NH1+1][C][C][N][Branch2][Ring1][O][C][=C][Branch1][C][Br][C][=N][C][NH1][C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][=N][C][Ring1][S][=Ring1][O][C][C][Ring2][Ring1][=Branch1][=N][O][Ring2][Ring1][N],Cc1cc(C[NH+]2CCN(c3c(Br)cnc4[nH]c(-c5cncn5C)nc34)CC2)no1,7.82,QWRJMSZUKHRINI-UHFFFAOYSA-O,,,,Cc1cc(C[NH+]2CCN(c3c(Br)cnc4[nH]c(-c5cncn5C)nc34)CC2)no1,
+[C][O][C][=C][C][=C][Branch2][Ring2][P][N][C][Branch2][Ring1][=C][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][=O][=N][N][=C][Ring2][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][Ring2],COc1ccc(-n2c(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)nnc2-c2ccncc2)cc1,7.82,RNUXIZKXJOGYQP-UHFFFAOYSA-N,,,CHEMBL4303453,,
+[C][O][C][=C][C][Branch2][Ring1][#C][C][=C][N][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc(-c2cncc(-c3ccc(N4CC[NH2+]CC4)cc3)c2)cc(OC)c1OC,7.82,WFZZPLAPENBNIY-UHFFFAOYSA-O,,,,COc1cc(-c2cncc(-c3ccc(N4CC[NH2+]CC4)cc3)c2)cc(OC)c1OC,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=N][N][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][C][=Ring1][S][Ring1][=N],O=C(Nc1ccc(F)cc1)c1cnn2c(O)cc(C3CC[NH2+]CC3)nc12,7.82,SBDJADVTLNKDBC-UHFFFAOYSA-O,,,,O=C(Nc1ccc(F)cc1)c1cnn2c(O)cc(C3CC[NH2+]CC3)nc12,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],O=C(Nc1cccnc1)c1ccc2c(c1)ncn2CC1CCN(C(=O)c2ccccc2)CC1,7.82,UROBXDPDOFZURE-UHFFFAOYSA-N,,,CHEMBL3116399,,402682.0
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][C][C][O],CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(O)C(C)CO,7.82,BQCZUBTUMXOONX-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(O)C(C)CO,
+[O][=C][Branch2][Ring2][Branch2][N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][=C][N][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,7.82,LKBHAGGICJWHQQ-UHFFFAOYSA-N,,,CHEMBL3260358,,418361.0
+[C][C][=Branch1][=C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O-1][C][=C][C][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][O],CC(=CC=CC(C)=CC(=O)[O-])C=C1CCCc2cc(C)ccc21,7.82,KHXSEEGTXMJURJ-UHFFFAOYSA-M,,,,CC(=CC=CC(C)=CC(=O)[O-])C=C1CCCc2cc(C)ccc21,
+[C][C][O][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Ring1][Branch2][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],Cc1onc(C(=O)[O-])c1CC([NH3+])C(=O)[O-],7.83,JDNMYUBSFDGCSX-UHFFFAOYSA-M,,,,Cc1onc(C(=O)[O-])c1CC([NH3+])C(=O)[O-],
+[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][=Branch1][C][=O][N][=O][C][=C][Ring2][Ring1][Ring1],CN(C)c1ccc(C(=O)NCCCCCCC(=O)N=O)cc1,7.83,ADRCVYPZXHBRDV-UHFFFAOYSA-N,,,,CN(C)c1ccc(C(=O)NCCCCCCC(=O)N=O)cc1,
+[C][C][O][C][Branch2][Branch2][Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][Ring1][O][C][C][Branch1][Ring1][C][O][=C][C][Branch2][Branch1][=C][NH2+1][C][C][Branch1][C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Branch1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)=CC([NH2+]C4C(C)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,7.83,DPMZCIRBUMLZIZ-UHFFFAOYSA-P,,,,CC1OC(OC2C(CO)OC(OC3C(CO)=CC([NH2+]C4C(C)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[C][C][Branch1][C][C][N][C][Branch2][Ring1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)n1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1,7.84,VZMMUQFHUUOVEM-UHFFFAOYSA-M,,,,CC(C)n1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][O][S][Branch1][C][N][=Branch1][C][=O][=O],NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O,7.84,IPTXSYCLIWBHBX-UHFFFAOYSA-N,20043772.0,"cid is 20043772,compound_name is Octane-1,8-Diyl Disulfamate,cid_paras is 20043772,Molecular_Weight is 304.4,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 11,Exact_Mass is 304.07627871,Monoisotopic_Mass is 304.07627871,Topological_Polar_Surface_Area is 156,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 354.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL182455,,108015.0
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][=N],COc1ccc(S(=O)(=O)N(CCOC2OC(CO)C(O)C(O)C2O)CC(=O)NO)cc1,7.84,RBZQWZODGBMNHX-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CCOC2OC(CO)C(O)C(O)C2O)CC(=O)NO)cc1,
+[C][C][O][C][Branch2][Branch2][Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][Ring1][O][C][C][Branch1][Ring1][C][O][=C][C][Branch2][Branch1][=C][NH2+1][C][C][Branch1][C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Branch1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)=CC([NH2+]C4C(C)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,7.84,DPMZCIRBUMLZIZ-UHFFFAOYSA-P,,,,CC1OC(OC2C(CO)OC(OC3C(CO)=CC([NH2+]C4C(C)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[NH3+1][C][C][C][C][NH2+1][C][C][C][NH3+1],[NH3+]CCCC[NH2+]CCC[NH3+],7.84,ATHGHQPFGPMSJY-UHFFFAOYSA-Q,6992097.0,"This molecule is an ammonium ion that is the trication of spermidine, formed by protonation at all three nitrogens. It has a role as a human metabolite and a fundamental metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a spermidine.",,[NH3+]CCCC[NH2+]CCC[NH3+],
+[O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O],O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,7.84,GDVRVPIXWXOKQO-UHFFFAOYSA-N,,,CHEMBL3218011,,414067.0
+[C][C][C][Branch1][Ring1][C][C][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1C=C(C(=O)[O-])CC([NH3+])C1NC(C)=O,7.84,NENPYTRHICXVCS-UHFFFAOYSA-N,,,CHEMBL3417720,,
+[C][C][C][C][C][Branch2][#Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][Branch1][C][N][=O],CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O,7.849999999999999,WHNPDJREGWVMCG-UHFFFAOYSA-O,,,,CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O,
+[O][=C][Branch1][C][O-1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][C],O=C([O-])CNS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1,7.849999999999999,GNSLACGSDSJAIQ-UHFFFAOYSA-M,,,,O=C([O-])CNS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)C([NH3+])Cc2ccccc2)cc1,7.849999999999999,QNZDHHNWUXIYOH-UHFFFAOYSA-O,,,,NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)C([NH3+])Cc2ccccc2)cc1,
+[NH2+1][=C][Branch1][Ring1][N][O][N][C][C][C][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][P][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=C],[NH2+]=C(NO)N1CCC(CNC(=O)C2CCC3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1,7.849999999999999,DHTSUHWLPAEEQB-UHFFFAOYSA-O,,,,[NH2+]=C(NO)N1CCC(CNC(=O)C2CCC3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],7.849999999999999,ODKSFYDXXFIFQN-UHFFFAOYSA-O,5231987.0,This molecule is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine.,,NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],
+[NH3+1][C][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH3+])C(=O)[O-],7.849999999999999,KDXKERNSBIXSRK-UHFFFAOYSA-O,5242389.0,"This molecule is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate base of a lysinium(2+). It is a conjugate acid of a lysine.",,[NH3+]CCCCC([NH3+])C(=O)[O-],
+[C][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][Ring2][Ring1][=Branch2],COc1cc(-c2ccccc2)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1,7.849999999999999,MINVOLKUPZPDNX-UHFFFAOYSA-O,,,,COc1cc(-c2ccccc2)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N],NC(=[NH2+])NCCCC(C=O)NC(=O)CN1C(=O)C(NS(=O)(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21,7.849999999999999,JVZSQVNCJHGRDE-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC(C=O)NC(=O)CN1C(=O)C(NS(=O)(=O)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21,
+[N][#C][C][C][=C][C][Branch1][C][O][=C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][P][=Ring1][N],N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12,7.849999999999999,ZKJVCUXZMYKTLT-UHFFFAOYSA-N,,,CHEMBL184151,,
+[C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C],CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)NC(Cc1ccccc1)C(O)C(O)C(CC1CCCCC1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C,7.849999999999999,JQIFSYRTTKZQMY-UHFFFAOYSA-N,15942654.0,"cid is 15942654,compound_name is (2s,2's)-N,N'-[(2s,3s,4s,5s)-1-Cyclohexyl-3,4-Dihydroxy-6-Phenylhexane-2,5-Diyl]bis[3-Methyl-2-({[methyl(Pyridin-2-Ylmethyl)amino]carbonyl}amino)butanamide],cid_paras is 15942654,Molecular_Weight is 801.0,XLogP3 is 5.2,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 19,Exact_Mass is 800.49488179,Monoisotopic_Mass is 800.49488179,Topological_Polar_Surface_Area is 189,""Unit"":""Ų"",Heavy_Atom_Count is 58,Formal_Charge is 0,Complexity is 1260,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 6,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)NC(Cc1ccccc1)C(O)C(O)C(CC1CCCCC1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C,
+[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][C][Ring1][=Branch2][C][C][Ring1][P][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring2][=C],CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(=O)C3CCN(C(N)=[NH2+])CC3)CC2)c(C(C)C)c1,7.849999999999999,KSEVHDWJTMMENT-UHFFFAOYSA-P,,,,CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(=O)C3CCN(C(N)=[NH2+])CC3)CC2)c(C(C)C)c1,
+[C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][Branch2][Branch1][C][C][C][Ring1][=C][C][C][C][Ring2][Ring1][C][Ring2][Ring1][Branch2][C],CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,7.849999999999999,UWFYSQMTEOIJJG-UHFFFAOYSA-N,,,CHEMBL5307723,,
+[C][C][=C][C][NH1][NH1][C][=Branch1][C][=O][N+1][=Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][N],Cc1cc2[nH][nH]c(=O)[n+]2c2cc(-c3ccncc3)ccc12,7.849999999999999,YGUAWOFLBYIMBS-UHFFFAOYSA-O,,,,Cc1cc2[nH][nH]c(=O)[n+]2c2cc(-c3ccncc3)ccc12,
+[C][O][C][=C][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][#C][C][C][N+1][C][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][S][Ring1][#Branch1][C][C][Ring1][P][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],COc1ccc2ncc(C#N)c(CC[N+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)c2c1,7.849999999999999,FCAIXMBHTOUTCX-UHFFFAOYSA-O,,,,COc1ccc2ncc(C#N)c(CC[N+]3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)c2c1,
+[C][O][C][C][O][N][=C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P],COCCON=Cc1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1,7.849999999999999,KSGYKTRNRCPDHT-UHFFFAOYSA-N,,,,COCCON=Cc1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1,
+[N][#C][N][=C][S][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],N#CN=C1SCCN1Cc1ccc(Cl)nc1,7.849999999999999,HOKKPVIRMVDYPB-UHFFFAOYSA-N,115224.0,"These molecules is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-chloropyridin-3-yl)methyl group at the ring nitrogen. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a member of thiazolidines, a nitrile and a monochloropyridine. It is functionally related to a 2-chloropyridine and a cyanamide.",,N#CN=C1SCCN1Cc1ccc(Cl)nc1,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][Ring1][=N][=C][Ring2][Ring2][Ring1],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Cc3ccccc3)CC[NH2+]2)c1,7.849999999999999,UKXYKYZOSFWZIM-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Cc3ccccc3)CC[NH2+]2)c1,
+[O][=C][Branch1][C][O-1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][Branch1][#C][C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CCC(NC(=O)NC(CSCc1ccc(F)cc1)C(=O)[O-])C(=O)[O-],7.849999999999999,IDTMSHGCAZPVLC-UHFFFAOYSA-K,,,,O=C([O-])CCC(NC(=O)NC(CSCc1ccc(F)cc1)C(=O)[O-])C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S],NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2,7.849999999999999,BIASYWBGUYOWJR-UHFFFAOYSA-N,,,CHEMBL476937,,
+[C][C][Branch1][C][C][C][C][N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][=C][Branch2][Ring1][S][C][=N][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P][C][Ring2][Ring1][=N][=O],CC(C)CCn1nc(N2CCCC2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O,7.849999999999999,QUWPELVBLLLYGL-UHFFFAOYSA-N,,,CHEMBL515012,,
+[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][NH1+1][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][F][=C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][C][O][C],COc1cc2nccc(Oc3ccc(-c4c[nH+]c(Nc5ccc(F)cc5)n(C)c4=O)cc3F)c2cc1OC,7.849999999999999,DUTNABYDBFVZOA-UHFFFAOYSA-O,,,,COc1cc2nccc(Oc3ccc(-c4c[nH+]c(Nc5ccc(F)cc5)n(C)c4=O)cc3F)c2cc1OC,
+[NH3+1][C][C][=C][C][=C][Branch2][Branch1][=Branch1][C][=C][N][=C][NH1][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S][C][=C][Ring2][Ring2][=Branch1],[NH3+]Cc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1,7.849999999999999,KSTUYVHCHCYOAB-UHFFFAOYSA-O,,,,[NH3+]Cc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1,
+[C][O][C][=C][N][=C][C][Branch2][Ring1][#Branch2][N][C][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N][=C][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],COc1cnc2c(NCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1,7.849999999999999,GZLYPLRRKZCYLV-UHFFFAOYSA-N,,,CHEMBL566875,,205770.0
+[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][O][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][N][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][O][C][=N][C][=C][Ring2][Ring1][=Branch1][Cl][=C][Ring2][Ring1][=C],CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[N+](C)CC4)cc3OC)ncc2Cl)c1,7.849999999999999,AWSTVXRUHFMKHG-UHFFFAOYSA-N,,,,CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[N+](C)CC4)cc3OC)ncc2Cl)c1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][C][#C][C][C][C][F][=C][Ring1][=N][C][Ring2][Ring1][=N][=O],CN1C(=[NH2+])NC(c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)C1=O,7.849999999999999,ZSIZOKHLIKKQIV-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)C1=O,
+[C][N][C][=C][Branch2][Ring1][S][C][C][=C][C][=N][C][=C][Branch1][S][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][S][N][=Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=Branch2],Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1,7.849999999999999,RNCNPRCUHHDYPC-UHFFFAOYSA-N,44206063.0,"CID is 44206063,compound_name is 6-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl)methyl)quinoline,cid_paras is 44206063,Molecular_Weight is 340.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 340.14364454,Monoisotopic_Mass is 340.14364454,Topological_Polar_Surface_Area is 60.9,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 487.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1738731,,322877.0
+[C][C][=Branch1][C][=O][N][C][C][Branch1][S][NH2+1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C([NH2+]OC(=O)Nc2ccccc2)OC(CO)C(O)C1O,7.849999999999999,BBEBTBDOQNIYPZ-UHFFFAOYSA-O,,,,CC(=O)NC1C([NH2+]OC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[C][C][=C][Branch2][Ring1][Branch1][C][N+1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][Ring1][O][S][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Branch1][N][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][Ring2][Ring2][C][Ring2][Ring1][Ring1],Cc1c(C[N+]2CCN(C(=O)C(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,7.849999999999999,CCEAEKBDFWYWJT-UHFFFAOYSA-N,,,,Cc1c(C[N+]2CCN(C(=O)C(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,
+[C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][Branch2][C][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][NH1][C][=Ring1][=N][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring2][Ring1][#Branch2],CNC(=O)c1cn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)cn1,7.849999999999999,HFRCANFHOYZAQE-UHFFFAOYSA-N,,,CHEMBL1940324,,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1,7.849999999999999,WZRFLSDVFPIXOV-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1,
+[N][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1,7.849999999999999,WUDBUIUHVNECTM-UHFFFAOYSA-N,11681588.0,"This molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, an aminopyrimidine and a member of monofluorobenzenes. It is a conjugate base of a This molecule(2+).",CHEMBL1951415,,344776.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][N+1][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][NH1][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],CC(C)(C)c1ccc(C(=O)Nc2c[n+]3cc(-n4ccnc4)ccc3[nH]2)cc1,7.849999999999999,SMJAMOAYGIVKRI-UHFFFAOYSA-O,,,,CC(C)(C)c1ccc(C(=O)Nc2c[n+]3cc(-n4ccnc4)ccc3[nH]2)cc1,
+[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],O=c1[nH]c2ccccc2c2ccccc12,7.849999999999999,RZFVLEJOHSLEFR-UHFFFAOYSA-N,1853.0,"This molecule is a member of the class of phenanthridines that is phenanthridine with an oxo substituent at position 6. A poly(ADP-ribose) polymerase (PARP) inhibitor, it has been shown to exhibit immunosuppressive activity. It has a role as a mutagen, an immunosuppressive agent and an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a lactam and a member of phenanthridines.",CHEMBL45245,,22827.0
+[C][NH2+1][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Branch1],C[NH2+]Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,7.849999999999999,HMABYWSNWIZPAG-UHFFFAOYSA-O,60131295.0,This molecule is an organic cation obtained by protonation of the secondary amino function of rucaparib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rucaparib.,,C[NH2+]Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,
+[C][C][=C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1],Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12,7.849999999999999,WDNCPCMRTFYNIQ-UHFFFAOYSA-N,,,,Cc1c(CN(C)C(=O)CCc2cnc3c(c2)CCC(=O)N3)oc2ccccc12,
+[C][C][C][C][N][C][Branch1][P][C][=C][Branch1][C][C][C][=C][C][=N][NH1][C][=C][Ring1][#Branch2][Ring1][Branch1][=C][N+1][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=Branch2][NH1][C][Ring2][Ring1][=Branch2][=Ring1][N],CCCCn1c(-c2c(C)ccc3n[nH]cc23)c[n+]2c3c(=O)[nH]c(=O)n(C)c3[nH]c12,7.849999999999999,XXHDAWDZEAZDGL-UHFFFAOYSA-O,,,,CCCCn1c(-c2c(C)ccc3n[nH]cc23)c[n+]2c3c(=O)[nH]c(=O)n(C)c3[nH]c12,
+[C][O][C][=C][C][Branch2][Ring1][#Branch2][C][=C][N][=C][NH1][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][O][=N][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C],COc1cc(-c2cnc3[nH]cc(C(=O)NC(C)C)c3n2)cc(OC)c1OC,7.849999999999999,WWUBOSRORWJGRU-UHFFFAOYSA-N,,,CHEMBL2348850,,382292.0
+[C][NH1+1][Branch1][C][C][C][C][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][P][N][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch2][N+1][=Branch1][C][=O][O-1],C[NH+](C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-],7.849999999999999,IXACTXFUQMBZJI-UHFFFAOYSA-P,,,,C[NH+](C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-],
+[O][C][C][=C][C][Branch2][Ring1][Ring1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=N][Ring2][Ring1][C],OCc1cc(-c2c[nH]nc2-c2ccc(F)cc2)ccn1,7.849999999999999,RKBVIYAYFDBXIL-UHFFFAOYSA-N,,,,OCc1cc(-c2c[nH]nc2-c2ccc(F)cc2)ccn1,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][C][Ring2][Ring2][C],CC(C)(C)C1Cc2cc(F)ccc2S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1,7.849999999999999,UFKSXFTUEDJJKI-UHFFFAOYSA-N,,,,CC(C)(C)C1Cc2cc(F)ccc2S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1,
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][C][Branch1][=N][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring2][C],Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCC[NH+]3CCOCC3)n2)c(C)c1,7.849999999999999,WHJBZYIBIYGODX-UHFFFAOYSA-O,,,,Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCC[NH+]3CCOCC3)n2)c(C)c1,
+[C][C][NH2+1][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][=C][O],CC1[NH2+]C(C#Cc2ccccc2)C(O)C1O,7.849999999999999,RPIQJUPODSDSQH-UHFFFAOYSA-O,,,,CC1[NH2+]C(C#Cc2ccccc2)C(O)C1O,
+[C][C][C][C][C][C][Branch2][Ring1][=Branch2][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][Ring1][=N][O][Ring2][Ring1][Ring2],CC1CCCC(CC2Cc3cc(O)cc(O)c3C(=O)O2)O1,7.849999999999999,WOMKDMUZNBFXKG-UHFFFAOYSA-N,37269.0,"This molecule is a natural product found in Polysiphonia stricta, Chaetomium globosum, and other organisms with data available.",,CC1CCCC(CC2Cc3cc(O)cc(O)c3C(=O)O2)O1,
+[C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][C][C][O][C][=C][Ring2][Ring2][Branch2],COc1ccc(CC(NC(=O)C(C)NC(=O)C[NH+]2CCOCC2)C(=O)NC(Cc2ccccc2)C(O)C(C)CO)cc1,7.849999999999999,SLVOSRJOLWNALP-UHFFFAOYSA-O,,,,COc1ccc(CC(NC(=O)C(C)NC(=O)C[NH+]2CCOCC2)C(=O)NC(Cc2ccccc2)C(O)C(C)CO)cc1,
+[N][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][=Branch2],Nc1cccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)c1,7.849999999999999,MDRSEUSHAKMGJK-UHFFFAOYSA-N,,,CHEMBL3359699,,433193.0
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][O][C][C][C][C][C][C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring1][P][C][Ring2][Ring1][S][=O],CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC(Nc3ccc4ccccc4n3)C2)C1=O,7.849999999999999,XBQKWFZOPAEITA-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCCC(Nc3ccc4ccccc4n3)C2)C1=O,
+[C][C][Branch1][C][C][Branch1][C][O][C][=C][N][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring1][S][C][Branch1][P][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][#C],CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1,7.849999999999999,JLPURTXCSILYLW-UHFFFAOYSA-N,,,CHEMBL3360975,,433690.0
+[C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][=N][N][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][=N][Ring1][=C],Cc1cc(NS(=O)(=O)c2ccccc2Cl)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC([NH3+])CC2)n1,7.849999999999999,VMXTWHCDROGRNY-UHFFFAOYSA-O,,,,Cc1cc(NS(=O)(=O)c2ccccc2Cl)c2ccccc2c1Oc1ncccc1-c1ccnc(NC2CCC([NH3+])CC2)n1,
+[C][C][S][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][C][Branch1][C][C][C],CCSC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C,7.86,KJPRBAWNGKPDKH-UHFFFAOYSA-N,,,,CCSC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C,
+[C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],CCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O,7.86,JADDQZYHOWSFJD-UHFFFAOYSA-N,2868392.0,This molecule is a purine nucleoside.,CHEMBL277076,,
+[C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)(c1ccccc1)c1ccc(O)cc1,7.86,QBDSZLJBMIMQRS-UHFFFAOYSA-N,11742.0,This molecule is a diarylmethane.,CHEMBL194805,,
+[C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,7.87,PMATZTZNYRCHOR-UHFFFAOYSA-N,2909.0,"This molecule appears as white prismatic needles (from acetone) or white powder. (NTP, 1992)",,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[C][C][Branch1][C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1],CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-],7.87,ATGOOVTXNDYCBK-UHFFFAOYSA-M,,,,CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CO)C(=O)[O-],7.88,LPOKUYGNWKIPJK-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CO)C(=O)[O-],
+[C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=N][C][Branch1][Ring1][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][Ring1][#Branch2],CCCOc1ccc(S(=O)(=O)N2CC[N+](C)CC2)cc1-c1nc(CC)c(Br)c(=O)[nH]1,7.88,GMNYXRVPFOWRMB-UHFFFAOYSA-N,,,,CCCOc1ccc(S(=O)(=O)N2CC[N+](C)CC2)cc1-c1nc(CC)c(Br)c(=O)[nH]1,
+[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch2][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][C][C][C][=C][Ring2][Ring1][S][O][C],COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2N=Cc3ccccc3C2C(C)C)c1OC,7.88,QGKBSLZXGYTSQX-UHFFFAOYSA-N,,,,COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2N=Cc3ccccc3C2C(C)C)c1OC,
+[C][C][Branch1][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],CC(C)CC(NC(=O)c1ccncc1)C(=O)NCC(O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1,7.889999999999999,RNXGMLBGKGGGPZ-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)c1ccncc1)C(=O)NCC(O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1,
+[C][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2],COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO)C(C)C)cc1,7.889999999999999,BSIZUMJRKYHEBR-UHFFFAOYSA-N,11794888.0,"cid is 11794888,compound_name is (2S)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylmethyl)sulfonamido]-3-methylbutanamide,cid_paras is 11794888,Molecular_Weight is 393.5,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 393.13584202,Monoisotopic_Mass is 393.13584202,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 570,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3827444,,526357.0
+[C][C][=C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C],CC=CCC(C)(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,7.889999999999999,RGIOCYRKFMXZGI-UHFFFAOYSA-N,,,,CC=CCC(C)(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,
+[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][B][Branch1][C][O][O],CC(=O)NC(Cc1cccc(C(=O)[O-])c1O)B(O)O,7.889999999999999,MSRKDROGGGBNIX-UHFFFAOYSA-M,,,,CC(=O)NC(Cc1cccc(C(=O)[O-])c1O)B(O)O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-],7.889999999999999,JVPJPOUKEFWEPQ-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][NH1][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Cl],NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,7.889999999999999,FEKRWNWZMOSVBX-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C[NH3+])C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,7.889999999999999,RQSLCQRMYONUKM-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C[NH3+])C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C,
+[O][=C][Branch1][C][O-1][C][C][C][Branch2][Ring1][=Branch1][C][S][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])CCC(CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,7.889999999999999,BLFSPSZATDQQMK-UHFFFAOYSA-M,,,,O=C([O-])CCC(CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,
+[C][C][Branch1][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c1ccccc1,7.889999999999999,IHIAYQGDASIWGA-UHFFFAOYSA-N,23585984.0,"cid is 23585984,compound_name is N~2~-(Morpholin-4-Ylcarbonyl)-N-[(3s)-1-Phenyl-5-(Phenylsulfonyl)pentan-3-Yl]-L-Leucinamide,cid_paras is 23585984,Molecular_Weight is 529.7,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 529.26104253,Monoisotopic_Mass is 529.26104253,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 795.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c1ccccc1,
+[C][C][=C][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch2][#Branch2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][O][O],CC=CCC(C)C(O)C(C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)C(C)CC(C)C)C(C)C)[NH+](C)OO,7.889999999999999,STPZMNGVCNNOJZ-UHFFFAOYSA-O,,,,CC=CCC(C)C(O)C(C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)C(C)CC(C)C)C(C)C)[NH+](C)OO,
+[C][C][Branch1][C][O][C][Branch1][#C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2],CC(O)C(CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1,7.889999999999999,HCJYSIGJDKNVRU-UHFFFAOYSA-N,,,,CC(O)C(CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1,
+[C][C][C][=Branch2][Ring1][P][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1,7.889999999999999,TXUZVZSFRXZGTL-UHFFFAOYSA-O,28125560.0,"cid is 28125560,compound_name is 2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-dimethylazanium,cid_paras is 28125560,Molecular_Weight is 388.5,XLogP3 is 6.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 8,Exact_Mass is 388.2276542,Monoisotopic_Mass is 388.2276542,Topological_Polar_Surface_Area is 33.9,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 1,Complexity is 493.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1,
+[C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Ring2][Ring2][Branch1][=O],CC(=O)NC(=[NH2+])NCCCC1NC(=O)C(CCCC(=O)[O-])NC(=O)C(Cc2c[nH]cn2)N2C(=O)C(CC2O)NC(=O)C2CCCN2C1=O,7.889999999999999,FOZYKTUSOWWQGR-UHFFFAOYSA-N,,,,CC(=O)NC(=[NH2+])NCCCC1NC(=O)C(CCCC(=O)[O-])NC(=O)C(Cc2c[nH]cn2)N2C(=O)C(CC2O)NC(=O)C2CCCN2C1=O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][Branch2][Ring2][#C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C][F][=C][Ring2][Ring2][C],NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2F)c1,7.889999999999999,TWBHVKYRNOGUJS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2F)c1,
+[C][C][Branch2][Ring2][P][N][C][=N][C][=C][C][Branch2][Ring2][Ring2][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CC[NH2+]CC3)n2C)n1)c1ccccc1,7.889999999999999,OYTOWRNFVUUVHK-UHFFFAOYSA-O,,,,CC(Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CC[NH2+]CC3)n2C)n1)c1ccccc1,
+[NH3+1][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],[NH3+]CC1CCCN1C(=O)C([NH3+])Cc1ccc(-c2ccccc2)cc1,7.889999999999999,MUUVLSCVDXKQQV-UHFFFAOYSA-P,,,,[NH3+]CC1CCCN1C(=O)C([NH3+])Cc1ccc(-c2ccccc2)cc1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)COc1cccnc1)C(C)(C)S(C)(=O)=O,7.889999999999999,QRBIFAKBTSNLCS-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)COc1cccnc1)C(C)(C)S(C)(=O)=O,
+[C][N][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][P],CN(CCCCC(=O)[O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1,7.889999999999999,QLLZAVDYYAQESE-UHFFFAOYSA-M,,,,CN(CCCCC(=O)[O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1,
+[C][O][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][NH1][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1,7.889999999999999,XKFTZKGMDDZMJI-UHFFFAOYSA-O,,,,COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1,
+[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][N][N][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O],N#Cc1ccccc1Cn1c(N2CCCC([NH3+])C2)[nH+]c2ccccc2c1=O,7.889999999999999,OYNURZXTLNNKAP-UHFFFAOYSA-P,,,,N#Cc1ccccc1Cn1c(N2CCCC([NH3+])C2)[nH+]c2ccccc2c1=O,
+[C][O][C][=N][C][NH1][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][C][=Branch2][Ring1][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][P],COc1nc2[nH]cc(C(=O)C(=O)N3CCC(O)C3)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1,7.889999999999999,GRRHHDRNCLEFSY-UHFFFAOYSA-N,,,CHEMBL244172,,143831.0
+[C][C][N][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1],CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1,7.889999999999999,ARWMRRUIIHCDKG-UHFFFAOYSA-O,,,,CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1,
+[C][C][N][C][=C][C][=C][Branch2][Ring2][S][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][Ring2][Ring1][#C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring2],CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2,7.889999999999999,LMEDJLLRHRUTJN-UHFFFAOYSA-O,,,,CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2,
+[C][C][N][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring2][=Branch1],CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1,7.889999999999999,ARWMRRUIIHCDKG-UHFFFAOYSA-O,,,,CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1,
+[C][C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],CC(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],7.889999999999999,JQPDCKOQOOQUSC-UHFFFAOYSA-M,,,,CC(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[C][C][Branch1][#Branch1][C][N+1][Branch1][C][C][C][O][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring1][O][=C][N][=C][Ring2][Ring1][C][C][#N],CC(C[N+](C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,7.889999999999999,AMDBVUWWMUXVFR-UHFFFAOYSA-N,,,,CC(C[N+](C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,
+[O][=C][Branch1][C][O-1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N][Br],O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(N(C(=O)c3ccccc3)C3CCCCC3)c2)c1Br,7.889999999999999,NXCMIBOFUBPJDM-UHFFFAOYSA-L,,,,O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(N(C(=O)c3ccccc3)C3CCCCC3)c2)c1Br,
+[C][C][C][C][C][Branch1][Branch2][C][N][Branch1][C][O][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],CCCCC(CN(O)C=O)C(=O)N1CCCC1c1nc2ccccc2o1,7.889999999999999,QDDZLTVSNABZIK-UHFFFAOYSA-N,,,,CCCCC(CN(O)C=O)C(=O)N1CCCC1c1nc2ccccc2o1,
+[O][=C][Branch2][Ring1][=N][C][C][C][Branch2][Ring1][Ring1][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][NH2+1][Ring1][P][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1],O=C(C1CC([NH+]2CCN(c3ncccn3)CC2)C[NH2+]1)N1CCC(F)(F)C1,7.889999999999999,QWEWGXUTRTXFRF-UHFFFAOYSA-P,,,,O=C(C1CC([NH+]2CCN(c3ncccn3)CC2)C[NH2+]1)N1CCC(F)(F)C1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch2][=N][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][O][S][O][C][O][C][Branch2][#Branch1][C][C][O][C][O][C][Branch2][Ring2][=Branch2][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring2][O][O][C][Branch1][C][O][C][Branch2][Branch1][O][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][#Branch1][#Branch1][O][C][Branch1][C][O][C][Ring2][Branch2][C][N][C][Branch1][C][C][=O][C][Ring2][Branch2][S][O],CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2NC(C)=O)C1O,7.889999999999999,OSKIPPQETUTOMW-UHFFFAOYSA-N,,,,CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2NC(C)=O)C1O,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=C][Branch2][Ring1][S][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][N][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2],CCC(C)(C)C1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)c(C)c1,7.889999999999999,FIWSMJXHIVIUAK-UHFFFAOYSA-N,,,,CCC(C)(C)C1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)c(C)c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][Ring1][N][=N][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C],NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1,7.889999999999999,XNYZHCFCZNMTFY-UHFFFAOYSA-P,22956468.0,This molecule is a carboxamidinium ion resulting from the protonation of both of the amidino groups of diminazene. The major species at pH 7.3. It has a role as an antiparasitic agent and a trypanocidal drug. It is a conjugate acid of a diminazene.,,NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1,
+[C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][C][C][N][Ring1][#C][C][N][=C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][=C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][=C][C][=C][N][Ring1][Branch1][N][=Ring2][Ring1][C],CC1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3C=C3)[nH]n2)c2cccn2n1,7.889999999999999,PPXMAYNKGYBZBA-UHFFFAOYSA-N,,,,CC1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3C=C3)[nH]n2)c2cccn2n1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Branch1][Ring1][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][O][C][C][Ring2][Ring2][Branch1][=O],COc1ccc2c(c1)C(CC(=O)NC(C(=O)NC(CCc1ccccc1)C(=O)NCc1ccc(C)cc1)C(C)O)CC2=O,7.889999999999999,XTNVDVZDMWYKHD-UHFFFAOYSA-N,,,,COc1ccc2c(c1)C(CC(=O)NC(C(=O)NC(CCc1ccccc1)C(=O)NCc1ccc(C)cc1)C(C)O)CC2=O,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Branch1][C][C][O],Cc1ccccc1CNC(=O)C(CCc1ccccc1)NC(=O)C(NC(=O)c1ccc(OCc2ccccc2)cc1)C(C)O,7.889999999999999,PXUPYVNAOYVXDS-UHFFFAOYSA-N,,,,Cc1ccccc1CNC(=O)C(CCc1ccccc1)NC(=O)C(NC(=O)c1ccc(OCc2ccccc2)cc1)C(C)O,
+[C][C][C][N][C][=Branch1][C][=O][C][=C][N][N][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch1][C],CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C,7.889999999999999,GDTQLZHHDRRBEB-UHFFFAOYSA-N,10409068.0,This molecule has been investigated for the treatment of Psoriasis.,CHEMBL1230065,,
+[C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CCCCCNC(=O)c1ccc(S(N)(=O)=O)cc1,7.889999999999999,KESWXTXQYSIIJQ-UHFFFAOYSA-N,23274923.0,"CID is 23274923,compound_name is N-Pentyl-4-Sulfamoylbenzamide,cid_paras is 23274923,Molecular_Weight is 270.35,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 270.10381361,Monoisotopic_Mass is 270.10381361,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 354.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL149507,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1,7.889999999999999,NCXZWZMYZVWHNN-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1,
+[N][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1,7.889999999999999,WUDBUIUHVNECTM-UHFFFAOYSA-N,11681588.0,"This molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, an aminopyrimidine and a member of monofluorobenzenes. It is a conjugate base of a This molecule(2+).",CHEMBL1951415,,344776.0
+[O][=C][Branch1][=Branch1][N][O][C][C][O][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F],O=C(NOCCO)c1ccc2n[nH]cc2c1Nc1ccc(I)cc1F,7.889999999999999,YMRXJLXWVAGVBT-UHFFFAOYSA-N,,,CHEMBL2087076,,358080.0
+[C][=C][C][Branch1][C][O][C][C][=Branch2][Branch1][Ring1][=C][C][=C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][#C][C][Branch1][C][O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring2][Ring2][Branch1][O],C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CC#CC(O)CC23CC4CC(CC(C4)C2)C3)CC1O,7.889999999999999,UFJLHOSCLNTAFF-UHFFFAOYSA-N,123633905.0,"cid is 123633905,compound_name is (1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxyhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol,cid_paras is 123633905,Molecular_Weight is 532.8,XLogP3 is 7.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 532.39164552,Monoisotopic_Mass is 532.39164552,Topological_Polar_Surface_Area is 60.7,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 1030,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CC#CC(O)CC23CC4CC(CC(C4)C2)C3)CC1O,
+[N][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch2][Ring1][Branch2][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][O],N=Cc1nc(N2CCOCC2)nc(N(Cc2ccc(Cl)cc2)C2CCCCC2)n1,7.889999999999999,NAOYNZFSBZQFCK-UHFFFAOYSA-N,,,,N=Cc1nc(N2CCOCC2)nc(N(Cc2ccc(Cl)cc2)C2CCCCC2)n1,
+[O][C][C][C][C][C][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][O][C][C][C][C][NH2+1][Ring1][Ring2][=C][Ring1][N],OCCC1CC1c1cncc(OCC2CC[NH2+]2)c1,7.889999999999999,FQIJPHXWIONJLF-UHFFFAOYSA-O,,,,OCCC1CC1c1cncc(OCC2CC[NH2+]2)c1,
+[NH3+1][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][=C][N][Ring1][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]CC(NC(=O)CC1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1,7.889999999999999,MCZCAWWHZGEUFE-UHFFFAOYSA-O,,,,[NH3+]CC(NC(=O)CC1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][C][C][C][=C][C][C][=C][C][Branch1][C][C][Branch2][Branch2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Ring2][#Branch2][O][=O],CCC(C)C1NC(=O)C(C)(NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C([NH3+])CCCNC(N)=[NH2+])CCCC=CCC=CC(C)(C(=O)NC(Cc2c[nH]cn2)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)[O-])C(C)C)C(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC1=O,7.889999999999999,FMUPNYTXEXMTJC-UHFFFAOYSA-P,,,,CCC(C)C1NC(=O)C(C)(NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C([NH3+])CCCNC(N)=[NH2+])CCCC=CCC=CC(C)(C(=O)NC(Cc2c[nH]cn2)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)[O-])C(C)C)C(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC1=O,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)[O-],7.889999999999999,FFEARJCKVFRZRR-UHFFFAOYSA-N,876.0,"This molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It is functionally related to a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.",CHEMBL274119,,
+[C][C][C][C][C][=C][Branch2][Branch1][Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][Ring1][C][O][=N][N][Ring2][Ring2][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCc1c(-c2ccc(C(=O)NS(=O)(=O)CC[Si](C)(C)C)cc2C(=O)N2CCc3ccccc3C2)c(CO)nn1-c1ccccc1,7.889999999999999,KDMMHDWLRNJPDK-UHFFFAOYSA-N,,,CHEMBL2030861,,351880.0
+[NH3+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O-1],[NH3+]C(C(=O)[O-])C1CCC1C(=O)[O-],7.889999999999999,SRAFHGOPGVYULO-UHFFFAOYSA-M,,,,[NH3+]C(C(=O)[O-])C1CCC1C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][=O][O][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][#Branch2],COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C=O)o4)ccc3N(Cc3cncn3C)CC2Cc2ccc(O)cc2)cc1,7.889999999999999,HXGORCFYRJWSGR-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C=O)o4)ccc3N(Cc3cncn3C)CC2Cc2ccc(O)cc2)cc1,
+[C][N][Branch1][C][O][C][=Branch1][C][=O][C][C][C][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CN(O)C(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-],7.889999999999999,YWTXUGAXXGHUOR-UHFFFAOYSA-M,,,,CN(O)C(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-],
+[C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][N][C][=Branch1][C][=NH2+1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=N][F],CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OC(C(F)(F)F)C1F,7.889999999999999,UMHIFKHNODSZCU-UHFFFAOYSA-O,,,,CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=[NH2+])OC(C(F)(F)F)C1F,
+[C][NH2+1][C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=N][Ring2][Ring1][Ring1],C[NH2+]Cc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1,7.889999999999999,UEPOHWWKVBWCFV-UHFFFAOYSA-O,,,,C[NH2+]Cc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1,
+[C][C][=Branch1][=C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O-1][C][=C][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],CC(=CC=CC(C)=CC(=O)[O-])C=C1CCC(C)c2ccccc21,7.889999999999999,IUAWGSHMQSZQSY-UHFFFAOYSA-M,,,,CC(=CC=CC(C)=CC(=O)[O-])C=C1CCC(C)c2ccccc21,
+[C][C][=C][C][C][Branch1][#Branch2][C][=C][C][C][=N][C][Ring1][=Branch1][=O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][S][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][F],Cc1cc2c(C3=CCC=NC3=O)c(C(=O)[O-])n(Cc3cnc4ccccc4c3)c2cc1F,7.889999999999999,TXENAECLGNXBIQ-UHFFFAOYSA-M,,,,Cc1cc2c(C3=CCC=NC3=O)c(C(=O)[O-])n(Cc3cnc4ccccc4c3)c2cc1F,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=N][=N][Ring2][Ring1][#Branch2],COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(=O)N2)n1,7.889999999999999,WSMQUUGTQYPVPD-UHFFFAOYSA-N,,,,COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(=O)N2)n1,
+[N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][C][C][O][C][=C][C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][#C][N][C][=Branch1][C][=O][N][Ring2][Ring1][=N],N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2,7.9,ZUEAHWHCYOLVEP-UHFFFAOYSA-N,,,CHEMBL220035,,138487.0
+[C][C][=Branch1][Branch2][=N][N][C][Branch1][C][N][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1],CC(=NNC(N)=[NH2+])c1ccc2[nH]c(C(=O)Nc3ccc4cc[nH]c4c3)cc2c1,7.9,STGJVWUQAFPAMH-UHFFFAOYSA-O,,,,CC(=NNC(N)=[NH2+])c1ccc2[nH]c(C(=O)Nc3ccc4cc[nH]c4c3)cc2c1,
+[C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Branch2][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][Ring2][Ring1][Ring1],CCc1c(C(=O)Nc2ccc(-c3ccccc3)cc2)c2c(n1CCC(O)CC(O)CC(=O)[O-])CCCCC2,7.9,OUBFNRRLNMXSKZ-UHFFFAOYSA-M,,,,CCc1c(C(=O)Nc2ccc(-c3ccccc3)cc2)c2c(n1CCC(O)CC(O)CC(=O)[O-])CCCCC2,
+[C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=N][=C][Ring2][Ring1][O],Cc1cccc(CC(NC(=O)c2cc(C(C)(C)C)nn2C)C(=O)NCC=N)c1,7.9,TVOGNNSPACVESK-UHFFFAOYSA-N,,,,Cc1cccc(CC(NC(=O)c2cc(C(C)(C)C)nn2C)C(=O)NCC=N)c1,
+[C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][N][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][=C][Ring1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring2][Ring1],Cc1cc(NCC(O)(C(F)(F)F)C(F)(F)F)c2cnn(-c3cccc(C(=O)NC(C)C(N)=O)c3)c2c1,7.9,SDBGIXABAWIVLY-UHFFFAOYSA-N,,,,Cc1cc(NCC(O)(C(F)(F)F)C(F)(F)F)c2cnn(-c3cccc(C(=O)NC(C)C(N)=O)c3)c2c1,
+[C][C][C][C][C][C][C][C][=C][C][=C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring1][S][=O][C][Branch1][C][C][O],CCCCCCCC=CC=CC(=O)NC(C(=O)NC1C=CCCNC(=O)CCC(C(C)C)NC1=O)C(C)O,7.9,MGEZRZOOXBAZBQ-UHFFFAOYSA-N,,,,CCCCCCCC=CC=CC(=O)NC(C(=O)NC1C=CCCNC(=O)CCC(C(C)C)NC1=O)C(C)O,
+[O][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C1N(Cc2ccccc2)C(COc2ccccc2)C(O)C(O)C(COc2ccccc2)N1Cc1ccccc1,7.91,SQBOSZXDOHQFAA-UHFFFAOYSA-N,,,,O=C1N(Cc2ccccc2)C(COc2ccccc2)C(O)C(O)C(COc2ccccc2)N1Cc1ccccc1,
+[C][S][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CC(=O)[O-])NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(=O)[O-],7.91,SQVILVRSJQSDOT-UHFFFAOYSA-L,,,,CSCCC(NC(=O)C(CC(=O)[O-])NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(=O)[O-],
+[C][C][Branch1][C][C][N][C][Branch2][Ring1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)n1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1,7.91,VZMMUQFHUUOVEM-UHFFFAOYSA-M,,,,CC(C)n1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1,
+[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,7.91,FBOZXECLQNJBKD-UHFFFAOYSA-L,24906324.0,This molecule is a dicarboxylic acid dianion. It is a conjugate base of a methotrexate(1-).,,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[C][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1,7.91,FTZGWEAUHOMNIG-UHFFFAOYSA-N,,,,CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1,
+[C][C][=C][C][=C][C][Branch2][Ring1][P][C][Branch1][N][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],Cc1cccc(C(CCC([NH3+])C(=O)[O-])(c2ccccc2)c2ccccc2)c1,7.91,JXIGVUPYYZGRRZ-UHFFFAOYSA-N,,,CHEMBL2022994,,350712.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)[O-],7.92,ARPHUPGFSRPLBP-UHFFFAOYSA-R,,,,CC(C)CC(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][NH1+1][Ring1][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C],CCC(C)C(NC(=O)C1CCC[NH+]1CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(=O)NC(C(N)=O)C(C)C,7.92,NTXPPIBCRQQDJL-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C1CCC[NH+]1CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(=O)NC(C(N)=O)C(C)C,
+[C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][=C][N][=C][Branch1][C][N][NH1][Ring1][=Branch1][C][C][Ring1][N][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][Ring2][Ring2][Branch2],CC1=CC(C(=O)NC2CCC(c3cnc(N)[nH]3)CC2)n2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n2C1,7.92,OVMGNVGMEOUGCS-UHFFFAOYSA-N,,,,CC1=CC(C(=O)NC2CCC(c3cnc(N)[nH]3)CC2)n2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n2C1,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][S][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+])C(C)C)C(=O)[O-],7.92,IIUQBBMYDGPSTO-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+])C(C)C)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][Branch2][NH2+1][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],NC(=[NH2+])c1ccc(CNC(=O)C2CCN2C(=O)C([NH2+]CC(=O)[O-])C2CCCCC2)cc1,7.92,DKWNMCUOEDMMIN-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCN2C(=O)C([NH2+]CC(=O)[O-])C2CCCCC2)cc1,
+[NH3+1][C][C][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=C][C][=C][Branch1][N][C][=C][C][Branch1][C][F][=C][Ring1][S][Ring1][#Branch1][N][C][Ring1][#Branch2][=O],[NH3+]CCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O,7.92,CQCXWWWNUFQYJS-UHFFFAOYSA-O,,,,[NH3+]CCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C],C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC1CCCc2ccccc21)C(C)(C)C,7.92,JUJIMRZGUBTJRV-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC1CCCc2ccccc21)C(C)(C)C,
+[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Cl][=C][Ring2][Ring1][#Branch2][O],CC(C)(C)n1nc(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1O,7.92,HVZVWLVEDDWLOA-UHFFFAOYSA-N,,,CHEMBL1230467,,228796.0
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,7.92,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[C][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,7.92,HDCXQTPVTAIPNZ-UHFFFAOYSA-N,6852128.0,"cid is 6852128,compound_name is N-({[4-(Aminosulfonyl)phenyl]amino}carbonyl)-4-methylbenzenesulfonamide,cid_paras is 6852128,Molecular_Weight is 369.4,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 369.04531293,Monoisotopic_Mass is 369.04531293,Topological_Polar_Surface_Area is 152,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 635,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL78755,,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][S][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](Cc1ccc(-c2ccccn2)cc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C,7.92,SIDPAUALBWQCMI-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](Cc1ccc(-c2ccccn2)cc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C,
+[C][#C][C][C][C][C][Branch1][Ring1][C][=N][N][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][C][Ring1][Branch1],C#CC1CCC(C=N)N1C(=O)C([NH3+])C1CCCC1,7.92,GRQIETUUMXGWJG-UHFFFAOYSA-O,,,,C#CC1CCC(C=N)N1C(=O)C([NH3+])C1CCCC1,
+[N][#C][C][=C][C][=C][C][Branch2][Ring1][=C][C][=C][C][=C][C][Branch1][=C][C][NH1+1][C][C][C][Branch1][Ring1][C][NH3+1][C][C][Ring1][Branch2][=C][C][=C][Ring1][#C][NH1][Ring2][Ring1][C][=N][NH1][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],N#Cc1ccc2c(-c3cc4cc(C[NH+]5CCC(C[NH3+])CC5)ccc4[nH]3)n[nH]c2c1,7.92,WBKUBPBCFYCSRT-UHFFFAOYSA-P,,,,N#Cc1ccc2c(-c3cc4cc(C[NH+]5CCC(C[NH3+])CC5)ccc4[nH]3)n[nH]c2c1,
+[C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(NC(=O)c1cc(-c2nnc(C(C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,7.92,QEJSJQVKMSAHHX-UHFFFAOYSA-O,,,,CC(NC(=O)c1cc(-c2nnc(C(C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,
+[O][C][C][O][C][Branch2][Ring1][=Branch2][O][C][C][NH1+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][C][Ring1][N][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O],OCC1OC(OC2C[NH+]3C(CO)C(O)C(O)C3C2O)C(O)C(O)C1O,7.92,KQYACACELNVFOY-UHFFFAOYSA-O,,,,OCC1OC(OC2C[NH+]3C(CO)C(O)C(O)C3C2O)C(O)C(O)C1O,
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][S][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc2ncnc(N3CCC(Oc4ccc5ccccc5c4)C3)c2cc1OC,7.92,UPTQSRGSSJRBKJ-UHFFFAOYSA-N,11589428.0,"cid is 11589428,compound_name is 6,7-Dimethoxy-4-(3-naphthalen-2-yloxypyrrolidin-1-yl)quinazoline,cid_paras is 11589428,Molecular_Weight is 401.5,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 401.17394160,Monoisotopic_Mass is 401.17394160,Topological_Polar_Surface_Area is 56.7,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 564,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc2ncnc(N3CCC(Oc4ccc5ccccc5c4)C3)c2cc1OC,
+[O][=C][NH1][C][=N][C][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,7.92,IWKXDMQDITUYRK-UHFFFAOYSA-O,,,,O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,
+[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][NH1][Ring1][S],O=C(Nc1ccccc1)Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1,7.92,SOTHNRIRXPUQEZ-UHFFFAOYSA-O,,,,O=C(Nc1ccccc1)Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1,
+[Cl][C][=C][C][=C][Branch2][Branch1][=Branch1][C][N+1][C][C][N][Branch2][Ring2][=Branch2][C][=C][Branch1][C][Br][C][=N][C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][N+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][=N][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][C][C][C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Ring2],Clc1ccc(C[N+]2CCN(c3c(Br)cnc4[nH]c(-c5ccc(C[N+]6CCOCC6)cc5)nc34)CC2)cc1,7.92,RZGZECYKUUBZJC-UHFFFAOYSA-N,,,,Clc1ccc(C[N+]2CCN(c3c(Br)cnc4[nH]c(-c5ccc(C[N+]6CCOCC6)cc5)nc34)CC2)cc1,
+[C][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][S][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][Branch2],Cc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1,7.92,VVYNKZKNFFKZDW-UHFFFAOYSA-N,,,CHEMBL1641615,,316986.0
+[N][=C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][Ring1][#C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][P],N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Br)cc3)CC2)CC1,7.92,JULPOVZLNNTNGB-UHFFFAOYSA-N,,,,N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Br)cc3)CC2)CC1,
+[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][=C][Ring1][Ring1][C][=C][Ring1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][Ring1][C][=C][Ring1][=N],Cc1ccc(C(=O)NC2C=C2)cc1-c1ccc(C(=O)NCC2C=C2)cc1,7.92,KOVPWWAIRGYCEE-UHFFFAOYSA-N,,,,Cc1ccc(C(=O)NC2C=C2)cc1-c1ccc(C(=O)NCC2C=C2)cc1,
+[C][C][=C][C][=C][Branch2][=Branch1][#C][C][O][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][#C][C][=C][Ring2][Branch1][#Branch1],Cc1ccc(COC2CC(C(=O)NC(CCCC[NH3+])C(O)c3nc4ccccc4o3)N(C(=O)C(CCc3ccccc3)NC(=O)OCc3ccccc3)C2)cc1,7.92,TVIIOXGKJUPSLO-UHFFFAOYSA-O,,,,Cc1ccc(COC2CC(C(=O)NC(CCCC[NH3+])C(O)c3nc4ccccc4o3)N(C(=O)C(CCc3ccccc3)NC(=O)OCc3ccccc3)C2)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Cl][C][C][Branch1][C][C][Branch1][C][C][NH1+1][Ring2][Ring1][Branch2][O],CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(C)(C)[NH+]1O,7.92,WDEYGBCTTZKGRI-UHFFFAOYSA-O,,,,CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(C)(C)[NH+]1O,
+[C][O][C][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][N][=C][C][=C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][=C][Ring1][P][=C][Ring2][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][C][O][C],COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc(OC)c1OC,7.92,GYQLVKWGHKBDMP-UHFFFAOYSA-N,,,CHEMBL1233748,,228913.0
+[C][O][C][=C][C][=C][S][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][Branch1][Ring1][C][NH3+1][N][C][Ring1][O][=O],COc1ccc2sc3c(c2c1)NCC(C[NH3+])NC3=O,7.92,TXYKBKYDFZQOCB-UHFFFAOYSA-O,,,,COc1ccc2sc3c(c2c1)NCC(C[NH3+])NC3=O,
+[C][O][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=C][C],COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C,7.92,KBILTEUAXWLXKP-UHFFFAOYSA-N,,,CHEMBL1230645,,228805.0
+[C][=C][C][=Branch1][C][=O][O][C][Branch1][Ring2][C][O][C][C][Branch1][C][C][C][Ring1][O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring1][#C][Ring2][Ring1][=Branch1],C=C1C(=O)OC(COC)C2(C)C1=C(O)C(=O)C1C3CCC(=O)C3(C)CC(OC(C)=O)C12,7.92,ZTKJZTKXSOIDLW-UHFFFAOYSA-N,,,,C=C1C(=O)OC(COC)C2(C)C1=C(O)C(=O)C1C3CCC(=O)C3(C)CC(OC(C)=O)C12,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][=Ring2][Ring1][#Branch2],CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1,7.92,HJWMLCDGRWWLAQ-UHFFFAOYSA-N,,,CHEMBL522387,,
+[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring2][Ring1][Ring1],CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCc2[nH]ncc2C1,7.92,BAILJXDQIBWAPX-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCc2[nH]ncc2C1,
+[C][C][C][C][=C][C][Branch2][Ring1][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][=N][C][Branch1][Ring1][C][=N][=N][Ring2][Ring1][#Branch1],CCCc1cc(-c2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)nc(C=N)n1,7.92,FLPAOFVJMBOQGB-UHFFFAOYSA-N,,,,CCCc1cc(-c2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)nc(C=N)n1,
+NS(=O)(=O)c1ccc(-n2nncc2C2=C3C4=C5[C]2[Ru+10]5342678[C]3C2=C6C7=C38)cc1,NS(=O)(=O)c1ccc(-n2nncc2C2=C3C4=C5[C]2[Ru+10]5342678[C]3C2=C6C7=C38)cc1,7.92,YBFDDMWBRRNWDI-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(-n2nncc2C2=C3C4=C5[C]2[Ru+10]5342678[C]3C2=C6C7=C38)cc1,
+[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=N][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][N][=C][N][=C][Ring2][Ring1][Branch1][Ring1][O],CSc1ccccc1Nc1nc(N2CC[NH2+]CC2)nc2c(NCC3CC3)ncnc12,7.92,HFLMLZKGLUEWBU-UHFFFAOYSA-O,,,,CSc1ccccc1Nc1nc(N2CC[NH2+]CC2)nc2c(NCC3CC3)ncnc12,
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCc1ccc2ccccc2n1,7.92,MUQUFIBWWXZLNL-UHFFFAOYSA-N,,,CHEMBL1819131,,332910.0
+[N][C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][S][C][=Ring1][N][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],Nc1nc(NC2CCCCC2)sc1C(O)c1ccc2ccccc2c1,7.92,ZIMIZCNEKQRIAI-UHFFFAOYSA-N,,,,Nc1nc(NC2CCCCC2)sc1C(O)c1ccc2ccccc2c1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1,7.92,GQFCFNQXNFZIFC-UHFFFAOYSA-N,,,CHEMBL2011156,,348146.0
+[C][=C][C][Branch1][C][O][C][C][=Branch2][Branch1][Ring1][=C][C][=C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][#C][C][Branch1][C][O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring2][Ring2][Branch1][O],C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CC#CC(O)CC23CC4CC(CC(C4)C2)C3)CC1O,7.92,UFJLHOSCLNTAFF-UHFFFAOYSA-N,123633905.0,"cid is 123633905,compound_name is (1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxyhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol,cid_paras is 123633905,Molecular_Weight is 532.8,XLogP3 is 7.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 532.39164552,Monoisotopic_Mass is 532.39164552,Topological_Polar_Surface_Area is 60.7,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 1030,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CC#CC(O)CC23CC4CC(CC(C4)C2)C3)CC1O,
+[C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][Branch1][C][C][C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][Branch1][C][O][C][=C][N][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Branch1][P][=O],COC(c1ccccc1)C1NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c2cn(C(C)(C)C(C)O)c3ccccc23)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC1=O,7.92,MWSOAEPLDKLBNL-UHFFFAOYSA-N,,,,COC(c1ccccc1)C1NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c2cn(C(C)(C)C(C)O)c3ccccc23)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC1=O,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=C][Ring2][Ring1][Branch1],COc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1,7.92,AARSEFXVCWMMKV-UHFFFAOYSA-N,,,CHEMBL3337869,,428093.0
+[C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring2][O][C][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][C][Ring2][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](CCCC1(Cc2ccccc2)C(=O)N(C2c3ccccc3CC2O)CC1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C,7.92,ZKMZXBMNTSRUBW-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](CCCC1(Cc2ccccc2)C(=O)N(C2c3ccccc3CC2O)CC1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][#N][C][=C][Ring2][Ring1][Ring1],CCOc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1,7.92,IMYDUDGJIZQSHN-UHFFFAOYSA-N,,,CHEMBL1957361,,345581.0
+[N][C][=N][C][=N][C][S][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2],Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12,7.92,PTVPBWWDGZSEAF-UHFFFAOYSA-N,,,CHEMBL1998585,,
+[C][N][C][=N][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][C][=C][Ring1][=C][C][#N][S][Ring2][Ring1][=Branch1],CNC1=NC(C)C(c2nc(Nc3cccc(O)c3)ncc2C#N)S1,7.92,YBBGTYKBAGCLKW-UHFFFAOYSA-N,,,,CNC1=NC(C)C(c2nc(Nc3cccc(O)c3)ncc2C#N)S1,
+[C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][Ring1][Branch1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][C][C][Ring1][Ring1],Cn1cc(Br)cc1C(=O)Nc1n[nH]c2c1CN(C(=O)NC(C[NH+]1CCCC1)c1ccccc1)C21CC1,7.92,FWWFONGGISSNJV-UHFFFAOYSA-O,,,,Cn1cc(Br)cc1C(=O)Nc1n[nH]c2c1CN(C(=O)NC(C[NH+]1CCCC1)c1ccccc1)C21CC1,
+[N][C][=N][N+1][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][C][=C][Branch1][Branch1][N][C][C][O][C][=C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3cc(NCCO)ccc3c2[nH]1,7.92,UAFCRGCMWZMRSW-UHFFFAOYSA-O,,,,Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3cc(NCCO)ccc3c2[nH]1,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,7.92,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[O][=C][O][C][C][Branch2][Ring1][S][O][C][O][C][C][Branch1][P][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Branch1][C][O][C][Ring1][P][O][C][Branch1][C][O][C][Ring2][Ring1][#Branch2][O],O=C1OCC(OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O,7.92,GBPWGBKZMRUFCA-UHFFFAOYSA-N,78225222.0,This molecule is a trisaccharide.,,O=C1OCC(OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O,
+[C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCC(CO)N1C(=O)C(CC(=O)[O-])CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,7.92,MUYVUHCWOCMQPD-UHFFFAOYSA-M,,,,CCC(CO)N1C(=O)C(CC(=O)[O-])CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,
+[C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][NH1][N+1][=C][C][=C][N][=C][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring2][Ring1][Branch2],Cc1cc(NC(=O)c2c[nH][n+]3cccnc23)n(-c2cccc(Cl)c2)n1,7.92,BUTOIRYWGQUTBR-UHFFFAOYSA-O,,,,Cc1cc(NC(=O)c2c[nH][n+]3cccnc23)n(-c2cccc(Cl)c2)n1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(C)CC)C(C)O)C(=O)NC(CC(N)=O)C(=O)[O-],7.92,IJJILOQVAFVRLT-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(C)CC)C(C)O)C(=O)NC(CC(N)=O)C(=O)[O-],
+[C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][F][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][=Branch1][C][=NH2+1][N][Ring2][Ring1][=N],CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CC(C(F)(F)F)OC(=[NH2+])N1,7.92,MELQHVBGGSKVJQ-UHFFFAOYSA-O,,,,CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CC(C(F)(F)F)OC(=[NH2+])N1,
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][N][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][=Branch2],Cc1ccc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)nc1,7.92,ZEOJXIBISYRANE-UHFFFAOYSA-N,,,,Cc1ccc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)nc1,
+[C][O][C][=N][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][NH3+1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][Cl][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#C][=N][Ring2][Ring2][Ring1],COc1ncc2cc(C(=O)Nc3cc(C(=O)NC(CC[NH3+])c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1,7.92,KUFCYNGJQRKYSQ-UHFFFAOYSA-O,,,,COc1ncc2cc(C(=O)Nc3cc(C(=O)NC(CC[NH3+])c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1,
+[C][C][=C][C][Branch1][=N][O][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch1][C][C][=C][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)[O-])c1,7.92,BZCALJIHZVNMGJ-UHFFFAOYSA-M,,,,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)[O-])c1,
+[C][C][=C][N][Branch2][Ring2][N][C][C][C][C][NH1+1][Branch2][Ring1][S][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][F][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][S][=O],Cc1cn(C2CCC[NH+](Cc3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O,7.92,CFELMOUQZGRYTG-UHFFFAOYSA-N,,,,Cc1cn(C2CCC[NH+](Cc3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O,
+[C][C][=Branch1][C][=O][N][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=N][N+1][=Ring1][=Branch2][C],CC(=O)Nc1sc(S(N)(=O)=O)n[n+]1C,7.929999999999999,FLOSMHQXBMRNHR-UHFFFAOYSA-O,,,,CC(=O)Nc1sc(S(N)(=O)=O)n[n+]1C,
+[N][C][=N][C][=C][C][S][C][=C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][=Ring2][Ring1][#Branch1],Nc1nccc2scc(-c3ccc4c(ccn4C(=O)Cc4ccccc4)c3)c12,7.929999999999999,CXJAFWYAAYCCED-UHFFFAOYSA-N,,,,Nc1nccc2scc(-c3ccc4c(ccn4C(=O)Cc4ccccc4)c3)c12,
+[C][C][Branch1][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(NC(=O)N1CC[NH2+]CC1)C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c1ccccc1,7.94,GZQYXFWTRHRNKT-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)N1CC[NH2+]CC1)C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c1ccccc1,
+[C][S][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],CS(=O)c1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1,7.94,CDMGBJANTYXAIV-UHFFFAOYSA-N,176155.0,"This molecule is a member of the class of imidazoles carrying 4-methylsulfinylphenyl, 4-pyridyl and 4-fluorophenyl substituents at positions 2, 4 and 5 respectively. An inhibitor of mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a Hsp90 inhibitor, a neuroprotective agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and a geroprotector. It is a member of imidazoles, a member of monofluorobenzenes, a member of pyridines and a sulfoxide.",CHEMBL10,,86.0
+[C][C][=Branch1][C][=O][N][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=N][N+1][=Ring1][=Branch2][C],CC(=O)Nc1sc(S(N)(=O)=O)n[n+]1C,7.94,FLOSMHQXBMRNHR-UHFFFAOYSA-O,,,,CC(=O)Nc1sc(S(N)(=O)=O)n[n+]1C,
+[C][=C][C][=C][N][=C][Branch2][Ring1][=C][C][O][C][=C][C][=C][Branch1][P][C][=N][NH1][C][=C][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C],c1ccc2nc(COc3ccc(-c4n[nH]cc4Cc4ccncc4)cc3)ccc2c1,7.94,RQDDHVVAAJVVKM-UHFFFAOYSA-N,,,CHEMBL562317,,
+[C][O][C][=C][C][=C][Branch2][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][#Branch2],COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(CO)o4)ccc3N(Cc3cncn3C)CC2Cc2ccc(O)cc2)cc1,7.94,NCSAIBDCBLZGTQ-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(CO)o4)ccc3N(Cc3cncn3C)CC2Cc2ccc(O)cc2)cc1,
+[C][C][Branch1][C][C][C][Branch2][Branch2][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-],7.95,BZVJFWOOEDTWLB-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-],
+[C][C][NH1+1][C][C][NH1+1][Branch2][Ring2][O][C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],CC[NH+]1CC[NH+](Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1,7.95,OONFNUWBHFSNBT-UHFFFAOYSA-P,,,,CC[NH+]1CC[NH+](Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1,
+[C][=C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][S][C][Branch1][C][C][O][C][Ring1][Ring2][C][C][=C][Branch1][C][C][C][C][Ring1][P][O][C],C=CC(=O)OC1CCC(C)(O)C(C2(C)OC2CC=C(C)C)C1OC,7.95,RCEGJYYVQKXHJV-UHFFFAOYSA-N,,,,C=CC(=O)OC1CCC(C)(O)C(C2(C)OC2CC=C(C)C)C1OC,
+[C][C][=Branch1][C][=O][O][C][C][Branch1][O][C][O][S][Branch1][C][N][=Branch1][C][=O][=O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=C][O][C][Branch1][C][C][=O],CC(=O)OC1C(COS(N)(=O)=O)OC(O)C(O)C1OC(C)=O,7.95,XQYNJXXCRGRITM-UHFFFAOYSA-N,,,,CC(=O)OC1C(COS(N)(=O)=O)OC(O)C(O)C1OC(C)=O,
+[C][C][C][C][C][Branch1][Branch2][C][N][Branch1][C][O][C][=O][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][Branch1][C][C][C],CCCCC(CN(O)C=O)C(=O)C(NC(=O)Nc1ccc(C)cn1)C(C)C,7.95,AMPUUHFRILVRDV-UHFFFAOYSA-N,,,,CCCCC(CN(O)C=O)C(=O)C(NC(=O)Nc1ccc(C)cn1)C(C)C,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,7.95,YWAYRCRFIWCXTL-UHFFFAOYSA-N,,,,CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][Cl],NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl,7.95,ZQEDEEFNLDNUEW-UHFFFAOYSA-N,,,CHEMBL2443188,,395625.0
+[C][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C],CCCCC(NC(=O)C(Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NC,7.96,IPZOKQNUWWOCTK-UHFFFAOYSA-N,,,,CCCCC(NC(=O)C(Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NC,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][C][N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][S][=Branch1][C][=O][=O][=C][Ring2][Ring2][=Branch2],CNC(=O)c1cccc(CN2C(COc3ccccc3)C(O)C(O)C(COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1,7.96,CGBDAHCDSVOMCF-UHFFFAOYSA-N,,,,CNC(=O)c1cccc(CN2C(COc3ccccc3)C(O)C(O)C(COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1,
+[N][#C][NH1+1][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][S][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],N#C[NH+]=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1,7.96,VLCZFBGXHAKRLP-UHFFFAOYSA-O,,,,N#C[NH+]=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C[NH+]1CCC(S(=O)(=O)c2ccncc2)CC1C(=O)NC(C)(C)C,7.96,HJVDBHNPRUSMDC-UHFFFAOYSA-O,,,,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C[NH+]1CCC(S(=O)(=O)c2ccncc2)CC1C(=O)NC(C)(C)C,
+[C][N][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][NH2+1][C][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=N][C][Branch1][C][N][=NH2+1],Cn1cc(CNC(=O)C2C=CCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])cc1C(N)=[NH2+],7.96,QCZYJMVOQJCMHZ-UHFFFAOYSA-O,,,,Cn1cc(CNC(=O)C2C=CCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])cc1C(N)=[NH2+],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,7.96,GAVRMVQHHVMXFD-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,7.96,GAVRMVQHHVMXFD-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,7.96,GAVRMVQHHVMXFD-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1,
+[N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][O][C][Branch1][Ring1][C][O][C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][S],NC(=O)c1cn(C(CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1,7.96,SLLHIZOLSGWMLR-UHFFFAOYSA-N,,,,NC(=O)c1cn(C(CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1,
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][Ring1][C][#N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][O][C][=C][Ring1][P][O][C][C][C][C][C][Ring1][Branch1],COc1ccc(C2(C#N)CCC(C(=O)[O-])CC2)cc1OC1CCCC1,7.96,CFBUZOUXXHZCFB-UHFFFAOYSA-M,18426883.0,"cid is 18426883,compound_name is 4-Cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate,cid_paras is 18426883,Molecular_Weight is 342.4,XLogP3 is 4.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 342.17053325,Monoisotopic_Mass is 342.17053325,Topological_Polar_Surface_Area is 82.4,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is -1.0,Complexity is 506.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 0.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,COc1ccc(C2(C#N)CCC(C(=O)[O-])CC2)cc1OC1CCCC1,
+[C][C][Branch1][C][O][C][Branch1][P][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2],CC(O)C(CCc1cccc2ccccc12)n1cnc(C(N)=O)c1,7.96,OODDZQQDDOVCFD-UHFFFAOYSA-N,,,,CC(O)C(CCc1cccc2ccccc12)n1cnc(C(N)=O)c1,
+[C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][NH1+1][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Cc1ccc(NC(=O)c2ccc(C[NH+]3CCC([NH+](C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,7.96,ZGBAJMQHJDFTQJ-UHFFFAOYSA-P,,,,Cc1ccc(NC(=O)c2ccc(C[NH+]3CCC([NH+](C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC([NH3+])C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],7.96,KWTWGTYQRXQUKG-UHFFFAOYSA-L,,,,CC([NH3+])C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[C][C][NH1+1][C][C][NH1+1][Branch2][Ring2][O][C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],CC[NH+]1CC[NH+](Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1,7.96,OONFNUWBHFSNBT-UHFFFAOYSA-P,,,,CC[NH+]1CC[NH+](Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1,
+[C][C][C][C][C][Branch1][C][NH3+1][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C],CCCCC([NH3+])C(Cc1ccsc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(C)(=O)=O)c1,7.96,MSSOOXCWRUWADA-UHFFFAOYSA-O,,,,CCCCC([NH3+])C(Cc1ccsc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(C)(=O)=O)c1,
+[O][=C][NH1][C][=N][C][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,7.96,IWKXDMQDITUYRK-UHFFFAOYSA-O,,,,O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,7.96,BJJPNOGMLLUCER-UHFFFAOYSA-N,21871574.0,"cid is 21871574,compound_name is benzyl N-[1-[[1-[[3,4-dihydroxy-5-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate,cid_paras is 21871574,Molecular_Weight is 909.1,XLogP3 is 6.4,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 25,Exact_Mass is 908.46839226,Monoisotopic_Mass is 908.46839226,Topological_Polar_Surface_Area is 234,""Unit"":""Ų"",Heavy_Atom_Count is 66,Formal_Charge is 0,Complexity is 1400.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 8,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring2][Ring1],CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,7.96,XIQAKRFMIYGAIR-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,
+[C][N][Branch2][Ring2][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][C][C][C][C][C][Ring1][=Branch1],CN(C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1,7.96,JKQCQYBXDQPJNC-UHFFFAOYSA-N,16741239.0,"cid is 16741239,compound_name is (4s)-4-(2-Amino-6-Phenoxyquinazolin-3(4h)-Yl)-N,4-Dicyclohexyl-N-Methylbutanamide,cid_paras is 16741239,Molecular_Weight is 502.7,XLogP3 is 5.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 8,Exact_Mass is 502.33077660,Monoisotopic_Mass is 502.33077660,Topological_Polar_Surface_Area is 71.2,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 754,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CN(C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1,
+[C][O][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][S][Ring1][Branch1],COCc1cc(O)cc2c1OC(c1ccc(O)cc1)C1CCCC21,7.96,RHQLNMNKTIOREN-UHFFFAOYSA-N,,,,COCc1cc(O)cc2c1OC(c1ccc(O)cc1)C1CCCC21,
+[C][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(CS)C(=O)N1CCCC1C(=O)[O-],7.96,FAKRSMQSSFJEIM-UHFFFAOYSA-M,,,,CC(CS)C(=O)N1CCCC1C(=O)[O-],
+[C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch1][=C][N][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S],Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1,7.96,ZBNZXTGUTAYRHI-UHFFFAOYSA-O,72199624.0,"This molecule is a tertiary ammonium ion that is the conjugate acid of dasatinib, resulting from the protonation of the piperazine tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a dasatinib (anhydrous).",,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring1][Branch2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])CCCC[NH3+])C(O)C1O,7.96,NARKTLKJPPMFJF-UHFFFAOYSA-P,,,,Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C([NH3+])CCCC[NH3+])C(O)C1O,
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring1][S][Ring1][=N][=C][Ring2][Ring1][=Branch1],FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCCC4)nn23)c1,7.96,XYYDXQCAYXOGQT-UHFFFAOYSA-N,10361208.0,"cid is 10361208,compound_name is N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine,cid_paras is 10361208,Molecular_Weight is 361.4,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 361.15143008,Monoisotopic_Mass is 361.15143008,Topological_Polar_Surface_Area is 55.1,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 468,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL494360,,
+[C][C][Branch1][C][C][N][C][=C][C][=C][C][=N][N][Branch2][Ring1][#Branch2][C][=C][N][=C][C][Branch1][S][N][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)[O-])c4)n3)c2c1,7.96,BBYRUZKRFAIQSR-UHFFFAOYSA-M,,,,CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)[O-])c4)n3)c2c1,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C[NH+](Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C,7.96,AXRYRYVKAWYZBR-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C[NH+](Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C,
+[C][N][Branch2][Ring2][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=N][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F][S][Branch1][C][C][=Branch1][C][=O][=O],CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,7.96,POJZIZBONPAWIV-UHFFFAOYSA-N,11598628.0,This molecule is a sulfonamide.,CHEMBL472212,,170658.0
+[C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch1][=C][N][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S],Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1,7.96,ZBNZXTGUTAYRHI-UHFFFAOYSA-O,72199624.0,"This molecule is a tertiary ammonium ion that is the conjugate acid of dasatinib, resulting from the protonation of the piperazine tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a dasatinib (anhydrous).",,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1,
+[C][C][Branch2][Ring1][N][N][C][=C][C][Branch1][P][C][C][Branch1][C][N][=N][N][C][=C][C][=N][C][=Ring1][#Branch2][Ring1][=Branch1][=N][C][=N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1,7.96,PNFXHJHLWYEAPD-UHFFFAOYSA-N,,,,CC(Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1,
+[C][=C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],C=CCC(NC(=O)NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-],7.96,CPITYBQMVPBERS-UHFFFAOYSA-L,,,,C=CCC(NC(=O)NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][S][Ring2][Ring1][C],NS(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,7.96,NBKDQESIWDNDOT-UHFFFAOYSA-N,,,CHEMBL1209038,,226116.0
+[O][=C][N][=C][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2],O=C1N=CCc2cc(NC(=O)C3C[NH2+]CC3c3ccc(Cl)cc3)c(Cl)cc21,7.96,WWMMSIAGRVSGLG-UHFFFAOYSA-O,,,,O=C1N=CCc2cc(NC(=O)C3C[NH2+]CC3c3ccc(Cl)cc3)c(Cl)cc21,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][Ring1][#Branch2][N][=Ring2][Ring1][O],CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(CC(N)=O)c2)n1,7.96,ZJQYVSTVRXOFQL-UHFFFAOYSA-N,,,CHEMBL1271376,,232948.0
+[C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][C][C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][C][O][=C][Ring1][=C][O][C][Branch1][C][F][C][Ring2][Ring1][O][O],CNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(F)C1O,7.96,ZHVVVGDBOITDFN-UHFFFAOYSA-N,,,,CNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(F)C1O,
+[O][C][C][O][C][C][N][C][=C][C][=N][C][=N][C][Branch2][Ring2][Ring2][N][C][=C][N][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N],OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,7.96,XPUIECRALWERTL-UHFFFAOYSA-N,,,CHEMBL1614726,,315468.0
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC1c2ccccc2CC1O,7.96,KKTYZYHUPKXLPL-UHFFFAOYSA-N,155540162.0,"cid is 155540162,compound_name is (4S)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide,cid_paras is 155540162,Molecular_Weight is 631.8,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 10,Exact_Mass is 631.27160721,Monoisotopic_Mass is 631.27160721,Topological_Polar_Surface_Area is 154,""Unit"":""Ų"",Heavy_Atom_Count is 45,Formal_Charge is 0,Complexity is 1030,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC1c2ccccc2CC1O,
+[C][C][Branch1][C][F][Branch1][C][F][C][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][N][N][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][C][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][#Branch2],CC(F)(F)CNC(=O)n1cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2c1,7.96,OZVKEADDGQILJO-UHFFFAOYSA-N,,,,CC(F)(F)CNC(=O)n1cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2c1,
+[C][C][C][C][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1],CCCC(Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1,7.96,KSRGIPYZQZCBMH-UHFFFAOYSA-N,,,CHEMBL1821819,,333157.0
+[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Branch1][#Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1],COc1ccc2nc(C)c3c(C)nc(-c4cnccc4C)n3c2n1,7.96,VAYNYSLGOOSRMO-UHFFFAOYSA-N,,,CHEMBL1916091,,338624.0
+[O][=C][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=C][Ring1][S][C][S][C][C][Ring1][=Branch1],O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,7.96,KLGQSVMIPOVQAX-UHFFFAOYSA-N,135418940.0,"This molecule is a thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group. It has a role as a tankyrase inhibitor. It is a thiopyranopyrimidine and a member of (trifluoromethyl)benzenes.",CHEMBL1086580,,220900.0
+[C][O][C][=C][C][Branch1][C][C][=C][N][=C][NH1][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Ring1][S][=C][Ring2][Ring1][Branch1],COc1cc(C)c2nc3[nH]nc(C)c3c(N3CC[NH2+]CC3)c2c1,7.96,LRBQTFPUUPFJQW-UHFFFAOYSA-O,,,,COc1cc(C)c2nc3[nH]nc(C)c3c(N3CC[NH2+]CC3)c2c1,
+[C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][=C][C][Branch1][N][O][C][C][N+1][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Branch1][=N][C][NH1][N][=C][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1][NH1][C][Ring1][=N][=C][Ring2][Ring1][#Branch2],CCC(O)(CC)c1cc(OCC[N+]2CCOCC2)c2cc(-c3[nH]nc4ccsc34)[nH]c2c1,7.96,PUFRTYIBHCAUNB-UHFFFAOYSA-N,,,,CCC(O)(CC)c1cc(OCC[N+]2CCOCC2)c2cc(-c3[nH]nc4ccsc34)[nH]c2c1,
+[C][O][C][C][C][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring1][=N][O][=C][N][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1],COCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21,7.96,MIWLVFZOCHMICD-UHFFFAOYSA-N,,,CHEMBL2203964,,368886.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][S][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch2],CC(C)(C)NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1,7.96,IHIZFBWFXODXJS-UHFFFAOYSA-N,,,CHEMBL2385758,,386137.0
+[O][C][=C][C][=C][Branch2][Ring1][N][C][C][=N][N][=C][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][S][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],Oc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1,7.96,NBRHZLRAQNRJSZ-UHFFFAOYSA-N,,,CHEMBL2170957,,365536.0
+[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][C][=C][Ring1][=C][C][#N][S][Ring2][Ring1][=Branch1],CNc1nc(C)c(-c2nc(Nc3cccc(O)c3)ncc2C#N)s1,7.96,NYRVLHGVDPPWJS-UHFFFAOYSA-N,,,CHEMBL2312188,,373973.0
+[C][C][Branch2][Ring1][#Branch2][C][=N][C][=C][Branch1][=N][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#C][NH1+1][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O],CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[NH+]1CC(Oc2ccccc2)C1,7.96,KKFKLLKJGDFZBA-UHFFFAOYSA-O,,,,CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[NH+]1CC(Oc2ccccc2)C1,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][N][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][Ring1][=N][C][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][Branch1][=Branch2][O][C][Branch1][C][O][C][C][C][C][Branch1][=Branch2][O][C][Branch1][C][O][C][C][C][C][Ring2][Ring1][Branch2][O][C][Branch1][C][O][C][Ring1][N][Branch1][C][C][O],CCCCCCCC(=O)OC1C(OC(=O)C(C)CC)C(C)C2C1C(C)(OC(C)=O)CC(OC(O)CCC)C1(OC(O)CCC)C2OC(O)C1(C)O,7.96,DORRXXBOCMJOLM-UHFFFAOYSA-N,,,,CCCCCCCC(=O)OC1C(OC(=O)C(C)CC)C(C)C2C1C(C)(OC(C)=O)CC(OC(O)CCC)C1(OC(O)CCC)C2OC(O)C1(C)O,
+[O][=C][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch2][O],O=c1[nH]c(-c2ccc(F)cc2)c(-c2ccc(-c3nnn[nH]3)cc2)cc1O,7.96,WACGMDCXKWKGHR-UHFFFAOYSA-N,,,CHEMBL2443239,,395656.0
+[O][=C][NH1][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2][O],O=c1[nH]c(-c2ccc(-c3nn[nH]n3)cc2)c(-c2ccc(F)cc2)cc1O,7.96,HSMMRXNTCXSWQT-UHFFFAOYSA-N,,,CHEMBL2443237,,
+[C][N][C][Branch2][Ring2][Branch2][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][P][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=O][=N][NH1][C][Ring2][Ring1][O][=O],Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,7.96,ZIAOVIPSKUPPQW-UHFFFAOYSA-N,58460047.0,"This molecule is an HIV-1 non-nucleoside reverse transcriptase inhibitor (NNRTI) intended to be administered in combination with other antiretroviral medicines. This molecule is available by itself or as a combination product of doravirine (100 mg), lamivudine (300 mg), and tenofovir disoproxil fumarate (300 mg).  This molecule is formally indicated for the treatment of HIV-1 infection in adult patients with no prior antiretroviral treatment experience, further expanding the possibility and choice of therapeutic treatments available for the management of HIV-1 infection.",CHEMBL2364608,,
+[O][=C][Branch1][C][O-1][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][O][C][C][O][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CCC(NC(=O)NC(CCCCNC(=O)c1ccccc1OCCNC(=O)CCOCCO)C(=O)[O-])C(=O)[O-],7.96,ZKCLVPQAKHVUDH-UHFFFAOYSA-K,,,,O=C([O-])CCC(NC(=O)NC(CCCCNC(=O)c1ccccc1OCCNC(=O)CCOCCO)C(=O)[O-])C(=O)[O-],
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=C][C][=C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N][=C][Ring2][Ring1][Branch1][F],CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F,7.96,WWMXFNLVPRQJSD-UHFFFAOYSA-N,,,CHEMBL3236466,,417305.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][C][Ring2][Ring1][Ring2],NS(=O)(=O)OC1CCN(S(=O)(=O)C2OC(CO)C(O)C(O)C2O)CC1,7.96,YWFAXYRITIKYCW-UHFFFAOYSA-N,,,,NS(=O)(=O)OC1CCN(S(=O)(=O)C2OC(CO)C(O)C(O)C2O)CC1,
+[N][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch2],Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)cc1,7.96,XHKYHEBAKPKAIX-UHFFFAOYSA-N,,,CHEMBL3359700,,433194.0
+[C][C][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-],7.97,OIDMNXKQVHXWLV-UHFFFAOYSA-L,,,,CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-],
+[C][=N][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][S][C][Branch1][C][C][O][C][Ring1][Ring2][C][C][=C][Branch1][C][C][C][C][Ring1][P][O][C],C=NC(=O)OC1CCC(C)(O)C(C2(C)OC2CC=C(C)C)C1OC,7.97,QMXHJKJQTZUQOW-UHFFFAOYSA-N,,,,C=NC(=O)OC1CCC(C)(O)C(C2(C)OC2CC=C(C)C)C1OC,
+[C][O][C][=C][C][=C][Branch2][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][C][=C][Ring2][Ring2][N],COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1,7.98,UWPNBUBRZHEORK-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1,
+[C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(NC(=O)C([NH3+])C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)[O-],7.99,FDIMDVBIJACIPN-UHFFFAOYSA-O,,,,CC(NC(=O)C([NH3+])C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CCC(C)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1,7.99,NTFBKJBQQKWQSL-UHFFFAOYSA-N,,,,CCC(C)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O-1][Branch1][Branch1][C][C][Ring1][=C][C][Ring1][S][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O],CC(=O)Nc1ccc(N2C(=O)C3C4CCC(NC(=O)OCC(=O)[O-])(CC4)C3C2=O)cc1,8.0,WBCOLMYVEBTZOA-UHFFFAOYSA-M,,,,CC(=O)Nc1ccc(N2C(=O)C3C4CCC(NC(=O)OCC(=O)[O-])(CC4)C3C2=O)cc1,
+[C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C],CNC(=O)C(F)(F)C(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C,8.0,IGGJFTNHYZUFNB-UHFFFAOYSA-N,,,,CNC(=O)C(F)(F)C(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][NH2+1][C][Branch1][C][O][C][=C][S][C][Branch2][Ring1][=Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1],CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[NH2+]C(O)c1csc(C(CC(C)C)NC(=O)OCc2ccccc2)n1,8.0,UVMSEVSWLDLLEO-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[NH2+]C(O)c1csc(C(CC(C)C)NC(=O)OCc2ccccc2)n1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][Ring2][Ring1][C][C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],NC(=[NH2+])NCCCC(NC(=O)C1CCC2CCC([NH3+])(Cc3ccccc3)C(=O)N21)C(O)c1nc2ccccc2s1,8.0,DKILHAQNHIMEGI-UHFFFAOYSA-P,,,,NC(=[NH2+])NCCCC(NC(=O)C1CCC2CCC([NH3+])(Cc3ccccc3)C(=O)N21)C(O)c1nc2ccccc2s1,
+[O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],O=C([O-])C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1,8.0,BNVMUDXGABBWGP-UHFFFAOYSA-M,,,,O=C([O-])C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)c1ccccc1,8.0,WQTIHJORCCUQBO-UHFFFAOYSA-N,,,,CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)c1ccccc1,
+[O][=C][N][=C][C][=C][C][N][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][N][C][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],O=C1N=c2ccc3ncsc3c2=C1CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1,8.0,MBXKBJLIESPLIK-UHFFFAOYSA-N,,,,O=C1N=c2ccc3ncsc3c2=C1CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1,
+[C][C][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][Branch1][C][C][C],CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C,8.0,XJLATMLVMSFZBN-UHFFFAOYSA-N,,,CHEMBL67311,,36076.0
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1CC(CO)C(O)C(O)C1O,8.0,CUAQESWNTOXZJZ-UHFFFAOYSA-O,,,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1CC(CO)C(O)C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][Branch1][C][O][NH2+1][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],CC(=O)N1CC(O)CC1C(O)[NH2+]C(CCCNC(N)=[NH2+])C(O)c1nc2ccccc2s1,8.0,PMIYXRAFPDMSKZ-UHFFFAOYSA-P,,,,CC(=O)N1CC(O)CC1C(O)[NH2+]C(CCCNC(N)=[NH2+])C(O)c1nc2ccccc2s1,
+[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][P][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Ring2][=O][=C][C][=C][Ring2][Ring2][Ring2][C][Branch1][C][F][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],COC(=O)c1cc(CC(NC(C)=O)C(=O)NC2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(F)(C(=O)[O-])C(=O)[O-],8.0,RLLAUERCSKPFGD-UHFFFAOYSA-L,,,,COC(=O)c1cc(CC(NC(C)=O)C(=O)NC2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(F)(C(=O)[O-])C(=O)[O-],
+[NH3+1][C][Branch2][Ring2][N][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][S][C][=Branch1][C][=O][N][Branch1][C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CSC(=O)N(O)c1ccc(I)cc1)C(=O)NCC(=O)[O-])C(=O)[O-],8.0,OJPYMPVXRVDUCI-UHFFFAOYSA-M,,,,[NH3+]C(CCC(=O)NC(CSC(=O)N(O)c1ccc(I)cc1)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C][O][C][Ring1][=Branch1][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],COC(=O)C1(O)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,8.0,KOZFSFOOLUUIGY-UHFFFAOYSA-N,3813.0,This molecule is a natural product found in Streptomyces longisporoflavus with data available.,CHEMBL1591330,,309695.0
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1,8.0,JIRXORZYIXSWOB-UHFFFAOYSA-N,,,CHEMBL311932,,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,8.0,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Branch1][Ring2][C],CC(C)CC(NC(=O)C(O)COS(=O)(=O)O)C(=O)NC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC2CCC(O)N(C2=O)C(CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C,8.0,VVBXXVAFSPEIJQ-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C(O)COS(=O)(=O)O)C(=O)NC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC2CCC(O)N(C2=O)C(CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][Cl][C][=C][Ring2][Ring1][Ring1][Cl],CS(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(S(C)(=O)=O)cc2Cl)cc1Cl,8.0,RDBKPLOYRMCFIY-UHFFFAOYSA-N,115069.0,"These molecules is an member of the class of biphenyls that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups. It is a sulfone, a member of biphenyls and a dichlorobenzene. It is functionally related to a 2,2',5,5'-tetrachlorobiphenyl.",,CS(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(S(C)(=O)=O)cc2Cl)cc1Cl,
+[C][C][C][C][C][C][=C][C][C][=C][C][C][=C][C][C][=C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-],8.0,YZXBAPSDXZZRGB-UHFFFAOYSA-M,5460265.0,"This molecule is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. It has a role as a human metabolite. It is an icosanoid anion, an icosatetraenoate and a long-chain fatty acid anion. It is functionally related to an 11-HPETE(1-). It is a conjugate base of an arachidonic acid.",,CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-],
+[C][NH1+1][Branch1][C][C][C][C][C][N][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],C[NH+](C)CCCn1cc(C2C(=O)NC(=O)C2c2c[nH]c3ccccc23)c2ccccc21,8.0,HIKMNTKMXMEJDB-UHFFFAOYSA-O,,,,C[NH+](C)CCCn1cc(C2C(=O)NC(=O)C2c2c[nH]c3ccccc23)c2ccccc21,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][=O][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1,8.0,NGVLDCVDCLRYQG-UHFFFAOYSA-N,23586113.0,"cid is 23586113,compound_name is 2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-oxoacetamide,cid_paras is 23586113,Molecular_Weight is 314.36,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 314.09364285,Monoisotopic_Mass is 314.09364285,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 450.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,8.0,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O][C][Branch1][C][C][C],CCCCNC(=O)C(NC(=O)C1CC(=O)CC1C(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(C)=O)C(C)C,8.0,YFDLSIPCLMLOKZ-UHFFFAOYSA-N,,,,CCCCNC(=O)C(NC(=O)C1CC(=O)CC1C(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(C)=O)C(C)C,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][S][C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring1][C][C][C][C][NH1+1][Ring1][Branch1][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C],NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(C4CC4)C3C3CCC[NH+]32)cc1,8.0,XYMBMAVAMICSMV-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(C4CC4)C3C3CCC[NH+]32)cc1,
+[O][=C][Branch1][C][O-1][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][S][C][C][C][C][Ring1][=Branch1],O=C([O-])c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2,8.0,RRXVUYHFDBLTEL-UHFFFAOYSA-M,,,,O=C([O-])c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1,8.0,JIRXORZYIXSWOB-UHFFFAOYSA-N,,,CHEMBL311932,,
+[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,8.0,NVKAWKQGWWIWPM-UHFFFAOYSA-N,15.0,This molecule is a natural product found in Arabidopsis thaliana with data available.,,CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,8.0,QLOIOASGERKBSU-UHFFFAOYSA-N,6102733.0,"cid is 6102733,compound_name is Cbz-D-Ala-Val-Phe-ol,cid_paras is 6102733,Molecular_Weight is 455.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 455.24202116,Monoisotopic_Mass is 455.24202116,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 615,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,
+[C][N][C][=N][C][=C][C][Branch2][Branch1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch2][C][=N][Ring2][Ring2][#Branch1],CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)n1,8.0,HHKWHHAJTWLRKG-UHFFFAOYSA-N,,,CHEMBL219158,,136547.0
+[Br][C][C][=N][N][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12,8.0,SMIZFGZXFDGISG-UHFFFAOYSA-N,,,CHEMBL249530,,
+[C][C][C][C][=N][N][C][Branch1][=C][N][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][=C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][C][=Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1],CCc1cnn2c(NCc3cnc(N)nc3)cc(-c3c(F)cccc3F)nc12,8.0,HQPVGVSQPQVZLD-UHFFFAOYSA-N,,,,CCc1cnn2c(NCc3cnc(N)nc3)cc(-c3c(F)cccc3F)nc12,
+[N][C][=Branch1][C][=NH2+1][N][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch1][Ring1][P],NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3C(=O)[O-])cc12,8.0,MWEYSFQTTAFUFL-UHFFFAOYSA-N,,,,NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3C(=O)[O-])cc12,
+[O][=C][Branch2][Ring1][=N][C][NH1+1][C][C][Branch1][C][O][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][#C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F],O=C(C[NH+]1CC(O)C(NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F,8.0,ARAVOODWJJJNBY-UHFFFAOYSA-O,,,,O=C(C[NH+]1CC(O)C(NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F,
+[O][=C][Branch2][Ring1][P][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][NH1][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=C(Nc1c[nH]nc1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)c1ccc(F)cc1,8.0,AKIIIZOJWRPEPQ-UHFFFAOYSA-O,,,,O=C(Nc1c[nH]nc1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)c1ccc(F)cc1,
+[C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=C][C][=N][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring1][S],Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1,8.0,DYTKVFHLKPDNRW-UHFFFAOYSA-N,,,CHEMBL298445,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F][C][Ring2][Ring1][S],NS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)cc2)C(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1,8.0,GYWPDZGVFZEVMA-UHFFFAOYSA-N,11785929.0,"cid is 11785929,compound_name is (3r,4r)-1-Sulfamoyl-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(4-Chloro-Phenyl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2h-Pyridin-1-Yl)-Phenyl]-Amide},cid_paras is 11785929,Molecular_Weight is 534.0,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 533.0935958,Monoisotopic_Mass is 533.0935958,Topological_Polar_Surface_Area is 150,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 1030,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)cc2)C(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1,
+[C][C][Branch1][C][C][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=O],CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCC(=O)[O-])C(N)=O,8.0,WOPYRRSCMGFSNE-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCC(=O)[O-])C(N)=O,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC(=O)NC1C(O)OC(CO)C(O)C1O,8.0,OVRNDRQMDRJTHS-UHFFFAOYSA-N,899.0,This molecule is a N-acyl-hexosamine.,CHEMBL83479,,
+[C][C][#C][C][O][C][=C][C][=C][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][S][C][=C][Ring1][=N],CC#CCOc1ccc(S(=O)(=O)CCCS)cc1,8.0,CARKQNSZFCLNKM-UHFFFAOYSA-N,,,CHEMBL402747,,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],8.0,QPQNJAXBPHVASB-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+],
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][=N][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P][=C][Branch1][C][O][C][=C][C][=C][N][Ring1][Branch1][Ring2][Ring1][N],CC(C)CCn1c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(O)c2cccn21,8.0,FTVCONULIKITPZ-UHFFFAOYSA-N,,,CHEMBL401974,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][=N][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][P][=C][Branch1][C][O][C][C][C][C][NH1+1][Ring1][Branch1][Ring2][Ring1][N],CC(C)(C)CCN1C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C(O)C2CCC[NH+]21,8.0,OCQGEVFPTYSQCK-UHFFFAOYSA-O,,,,CC(C)(C)CCN1C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C(O)C2CCC[NH+]21,
+[C][C][Branch1][C][C][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][O][=C][Branch2][Ring1][S][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][N][Ring1][P][C][Ring2][Ring1][=N][=O],CC(C)CCn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O,8.0,NKZVGAIIVIHTCD-UHFFFAOYSA-N,,,CHEMBL456104,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,8.0,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=C][Branch2][Ring1][S][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][N][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],CC(C)(C)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,8.0,OOHPVZYDADHCHM-UHFFFAOYSA-N,,,,CC(C)(C)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1,
+[C][C][=Branch1][C][=O][O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1,8.0,OVSAMUIBGQSLDC-UHFFFAOYSA-N,,,,CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1,
+[C][C][=N][N][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][=Branch2],Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1,8.0,UBVTVSINEVHYSY-UHFFFAOYSA-N,10089048.0,"This molecule is a member of the class of biphenyls that is biphenyl in which one of the phenyl groups is substituted at positions 2and 4 by a methyl and a 5-methyl-1,3,4-oxadiazol-2-yl groups, respectively, while the other phenyl group is substituted at positions 2 and 5 by a methyl and an N-(cyclopropyl)aminocarbohyl group, respectively. An inhibitor of p38-alpha MAP kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of biphenyls, a member of 1,3,4-oxadiazoles, a monocarboxylic acid amide, a member of cyclopropanes and a ring assembly.",CHEMBL522579,,
+[O][=C][N][=C][N][N][C][Branch1][=C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][#C][C][Ring2][Ring1][Ring1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C1N=CN2NC(Sc3ccc(F)cc3F)=CC=C2C1c1c(Cl)cccc1Cl,8.0,QSMIQKPALXELGD-UHFFFAOYSA-N,,,,O=C1N=CN2NC(Sc3ccc(F)cc3F)=CC=C2C1c1c(Cl)cccc1Cl,
+[O][=S][=Branch1][C][=O][Branch2][Ring2][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl,8.0,NMRWDFUZLLQSBN-UHFFFAOYSA-N,10229498.0,"This molecule is expected to lower blood glucose in type II diabetic patients by improving the body’s ability to respond to insulin. T131 is a selective modulator of PPARg (peroxisome proliferator activated receptor gamma), a receptor involved in regulating the body’s ability to respond to insulin. T131 is not structurally related to the thiazolidinedione class of PPARg agonists, which includes Actos and Avandia.",CHEMBL1236924,,
+[C][NH2+1][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C[NH2+]C(C)Cc1ccccc1,8.0,MYWUZJCMWCOHBA-UHFFFAOYSA-O,40578311.0,This molecule is an organic cation obtained by protonation of the secondary amino function of methamphetamine. It is a conjugate acid of a methamphetamine.,,C[NH2+]C(C)Cc1ccccc1,
+[NH3+1][C][Branch2][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][S][C][Branch1][=Branch2][S][C][C][C][C][C][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][O][N][=C][Ring1][Branch1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NC(CSC1(SCCCCCCO)C=CC([N+](=O)[O-])c2nonc21)C(=O)NCC(=O)[O-])C(=O)[O-],8.0,KCRZQCLRZRQWJP-UHFFFAOYSA-M,,,,[NH3+]C(CCC(=O)NC(CSC1(SCCCCCCO)C=CC([N+](=O)[O-])c2nonc21)C(=O)NCC(=O)[O-])C(=O)[O-],
+[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,8.0,KTUFNOKKBVMGRW-UHFFFAOYSA-P,,,,Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][Branch2][O],NS(=O)(=O)OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O,8.0,MPUQHZXIXSTTDU-UHFFFAOYSA-N,49831043.0,This molecule is a member of indanes.,CHEMBL1991973,,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,8.0,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=O],CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O,8.0,NCYCYZXNIZJOKI-UHFFFAOYSA-N,1070.0,"This molecule is an enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position. It has a role as a human metabolite. It is a member of retinals and an enal.",,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O],Cc1ccccc1C1CCCN1C(=O)c1cc(Cl)c(O)cc1O,8.0,SOMWPEIBCBZHBS-UHFFFAOYSA-N,,,CHEMBL450227,,189125.0
+[C][N][C][=N][C][Branch2][Branch1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][#C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring1][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring2][Ring1],Cn1cnc(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2c(F)cccc2Cl)c1,8.0,AYVVQXQFVKEXMX-UHFFFAOYSA-N,,,CHEMBL1092952,,218563.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1,8.0,OYTBZXSFNNAVKU-UHFFFAOYSA-N,23400214.0,"cid is 23400214,compound_name is N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide,cid_paras is 23400214,Molecular_Weight is 358.4,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 358.15420922,Monoisotopic_Mass is 358.15420922,Topological_Polar_Surface_Area is 84.7,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 511.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL410668,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,8.0,MUOKSQABCJCOPU-UHFFFAOYSA-M,,,,O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,
+[C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C],CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C,8.0,WYSWMHFXVFMYFI-UHFFFAOYSA-N,,,CHEMBL1083383,,220424.0
+[C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring1][=C][C][=C][C][Branch1][P][C][C][=C][C][=C][Branch1][C][N][NH1][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][=N][C][Branch1][C][N][=N][Ring1][P],CC1CCC(NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1,8.0,GAMJJHMLLXIWRZ-UHFFFAOYSA-N,,,,CC1CCC(NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1,
+[C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=Branch1][C][=O][N][C][C][NH3+1][C][=C][Ring1][=C][NH1][C][=Ring2][Ring1][Ring1][N][Branch1][Ring2][C][C][C][C][Ring2][Ring1][O][=O],CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCC[NH3+])cc3)[nH]c2n(CCC)c1=O,8.0,FIQGIOAELHTLHM-UHFFFAOYSA-O,,,,CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCC[NH3+])cc3)[nH]c2n(CCC)c1=O,
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][#Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)O,8.0,WYYJWOAGPZUQPO-UHFFFAOYSA-P,,,,CCC(C)C([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)O,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][#Branch1][=O],CN1C(=[NH2+])NC(c2ccsc2)(c2cccc(-c3cccnc3)c2)C1=O,8.0,AOGBXAFIKRFUPJ-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC(c2ccsc2)(c2cccc(-c3cccnc3)c2)C1=O,
+[C][C][NH1+1][C][C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][C][Branch1][Ring1][O][C][C][C][C][C][C][Branch1][Ring1][O][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Ring1][#Branch2][C][Ring1][=Branch2][O][C][C][Branch1][C][O][Branch1][=N][C][Branch1][Ring1][O][C][C][Ring2][Ring2][N][Ring2][Ring1][Ring2][C][Ring2][Ring2][#C][Ring2][Ring1][Branch1],CC[NH+]1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,8.0,XLTANAWLDBYGFU-UHFFFAOYSA-O,,,,CC[NH+]1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,
+[C][N+1][=C][Branch2][Ring1][#C][C][=C][C][C][=C][C][=N+1][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C],C[N+]1=C(C=CCc2cc[n+](CCCS(=O)(=O)[O-])c3ccccc23)C(C)(C)c2ccccc21,8.0,YVMVGYHLZPXDSE-UHFFFAOYSA-N,,,,C[N+]1=C(C=CCc2cc[n+](CCCS(=O)(=O)[O-])c3ccccc23)C(C)(C)c2ccccc21,
+[C][C][Branch1][C][C][N][C][C][=C][C][=N][N][=C][Branch2][Ring1][C][C][Branch1][C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][S][N][=Ring2][Ring1][Ring2],CC(C)Nc1ccc2nnc(C(C)c3c[nH]c4ncccc34)n2n1,8.0,PUIUZHJXBDSQEZ-UHFFFAOYSA-N,,,,CC(C)Nc1ccc2nnc(C(C)c3c[nH]c4ncccc34)n2n1,
+[NH3+1][C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],[NH3+]Cc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1,8.0,FTLQSQQQFMZPKO-UHFFFAOYSA-O,,,,[NH3+]Cc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1,
+[C][C][=C][C][=C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch2][Ring1][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][P],Cc1ccc(C(=O)N(C)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,8.0,XUJYPWYUNNIMBF-UHFFFAOYSA-N,,,,Cc1ccc(C(=O)N(C)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,
+[NH3+1][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][O],[NH3+]CC(O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,8.0,IIRWNGPLJQXWFJ-UHFFFAOYSA-O,,,,[NH3+]CC(O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,
+[C][C][=C][C][=C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][NH3+1][C][Branch2][Ring1][P][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring1][C][Branch1][C][C][C][C][=C][Ring2][Ring2][Ring2],Cc1ccc(C(=O)N(CCC[NH3+])C(C2=C(Cc3ccccc3)C(O)c3ccc(Cl)cc3O2)C(C)C)cc1,8.0,DPGSMNWLCYHZNJ-UHFFFAOYSA-O,,,,Cc1ccc(C(=O)N(CCC[NH3+])C(C2=C(Cc3ccccc3)C(O)c3ccc(Cl)cc3O2)C(C)C)cc1,
+[C][C][C][C][O][C][=C][N][=C][C][Branch2][Ring2][Ring2][C][=N][N][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][C][=C][Ring2][Ring1][O],CCCCOc1cncc(-c2nnc3c(C)nc4ccc(C[NH+]5CCOCC5)cc4n23)c1,8.0,JJQZDOKXARNTKH-UHFFFAOYSA-O,,,,CCCCOc1cncc(-c2nnc3c(C)nc4ccc(C[NH+]5CCOCC5)cc4n23)c1,
+[C][C][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][Branch1][C][C][C],CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C,8.0,XJLATMLVMSFZBN-UHFFFAOYSA-N,,,CHEMBL67311,,36076.0
+[C][C][=N][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Ring1][N][C][C][C][NH2+1][C][C][Ring1][=Branch1],Cc1nc2cnc3[nH]ccc3c2n1C1CC[NH2+]CC1,8.0,XTQACRIFOIASKV-UHFFFAOYSA-O,,,,Cc1nc2cnc3[nH]ccc3c2n1C1CC[NH2+]CC1,
+[C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Branch1][Branch1][N][N][=C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][N][C][Ring2][Ring2][C],CCC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1,8.0,OQUNLLPGZMGVNR-UHFFFAOYSA-N,,,,CCC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1,
+[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=C][S][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][=N][F][=N][Ring2][Ring1][=Branch1],Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1,8.0,PKQIZTGHFBCYEN-UHFFFAOYSA-N,,,CHEMBL2333410,,379359.0
+[C][C][O][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][N][=N][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#C][O][C][Branch1][C][C][C],CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C,8.0,ICZUITMFGXCICW-UHFFFAOYSA-N,10392348.0,"cid is 10392348,compound_name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide,cid_paras is 10392348,Molecular_Weight is 534.6,XLogP3 is 5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 10,Exact_Mass is 534.19369124,Monoisotopic_Mass is 534.19369124,Topological_Polar_Surface_Area is 141,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 860,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2431589,,393651.0
+[O][=C][Branch2][Ring2][Branch2][N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2],O=C(NCc1ccc(S(=O)(=O)C2CC[NH+](C3CCOCC3)CC2)cc1)n1cc2ccncc2c1,8.0,MQRGBJFQXJYKOD-UHFFFAOYSA-O,,,,O=C(NCc1ccc(S(=O)(=O)C2CC[NH+](C3CCOCC3)CC2)cc1)n1cc2ccncc2c1,
+[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][Cl][=C][Ring1][O][=N][Ring2][Ring1][=Branch1],Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1,8.0,XWPREILQIYDJMT-UHFFFAOYSA-N,,,CHEMBL2443204,,395641.0
+[O][=C][Branch2][Ring2][Ring1][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P][C][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2],O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2ccnc2c1,8.0,YECCIJSXGJHBSG-UHFFFAOYSA-N,,,,O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2ccnc2c1,
+[C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][=C][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Branch2],CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)[O-])c2)cn1,8.0,GLNFAHNABSNEAM-UHFFFAOYSA-M,154318512.0,"cid is 154318512,compound_name is 5-[6-(Ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl]pyridine-3-carboxylate,cid_paras is 154318512,Molecular_Weight is 436.4,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 4,Exact_Mass is 436.06911995,Monoisotopic_Mass is 436.06911995,Topological_Polar_Surface_Area is 148,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is -1,Complexity is 621,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)[O-])c2)cn1,
+[C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][=C][Branch2][Ring1][Branch1][C][=C][N][=C][C][Branch1][O][C][N][=N][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Ring1][N][C][=N][Ring2][Ring1][O],CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C3N=NC(=O)O3)c2)cn1,8.0,BAUXQRFBUJFQSR-UHFFFAOYSA-N,,,,CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C3N=NC(=O)O3)c2)cn1,
+[C][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Branch1][#Branch2][O][C][C][C][C][O][C][Ring1][Branch1][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1],CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OCC3CCOC3)nc2s1,8.0,GVEJQEIIQCQRCC-UHFFFAOYSA-N,,,CHEMBL3263596,,419677.0
+[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][N][S][Branch1][C][N][=Branch1][C][=O][=O],Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O,8.0,AVSMSXHPIYIKIJ-UHFFFAOYSA-N,57413968.0,This molecule has been used in trials studying the treatment of Solid Tumors and Head and Neck Neoplasms.,CHEMBL3087323,,
+[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(=O)NC(CO)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C)C(C)C,8.0,UVAHLTSTHUEWQO-UHFFFAOYSA-L,,,,CC(=O)NC(CO)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C)C(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CO)C(C)C)C(C)C)C(=O)[O-],8.0,VQSJJHBWOHKVTR-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CO)C(C)C)C(C)C)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][#C][O][C][=C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P],NC(=[NH2+])c1ccc(Oc2cc(Oc3ccc(C(N)=[NH2+])cc3)cc(C(=O)NC3CCC([NH3+])CC3)c2)cc1,8.0,PCTUHSSCHRLPLB-UHFFFAOYSA-Q,,,,NC(=[NH2+])c1ccc(Oc2cc(Oc3ccc(C(N)=[NH2+])cc3)cc(C(=O)NC3CCC([NH3+])CC3)c2)cc1,
+[C][C][=Branch1][=C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O-1][C][=C][C][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][O],CC(=CC=CC(C)=CC(=O)[O-])C=C1CCCc2cccc(C)c21,8.0,BNDWDYJEHFQYFR-UHFFFAOYSA-M,,,,CC(=CC=CC(C)=CC(=O)[O-])C=C1CCCc2cccc(C)c21,
+[C][O][C][=C][Branch2][Ring1][O][C][NH1+1][C][C][C][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],COc1c(C[NH+]2CCCC(n3cc(C)c(=O)[nH]c3=O)C2)ccc(C(=O)[O-])c1Oc1cccc(Cl)c1,8.0,ZKCQEFJHWRKVMG-UHFFFAOYSA-N,,,,COc1c(C[NH+]2CCCC(n3cc(C)c(=O)[nH]c3=O)C2)ccc(C(=O)[O-])c1Oc1cccc(Cl)c1,
+[C][=C][C][Branch2][Ring1][Branch2][N][C][=N][C][=N][N][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][=C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Branch1],c1cc(Nc2ncnn3cc(-c4cn[nH]c4)cc23)ccn1,8.0,KFPMWFGUHKKDSW-UHFFFAOYSA-N,,,,c1cc(Nc2ncnn3cc(-c4cn[nH]c4)cc23)ccn1,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,8.0,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],OCC1OC(O)C(O)C(O)C1O,8.0,WQZGKKKJIJFFOK-UHFFFAOYSA-N,206.0,This molecule is a hexose.,,OCC1OC(O)C(O)C(O)C1O,
+[C][N][N][=N][C][Branch2][Ring1][Branch1][C][O][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][=N][Ring1][P],Cn1nnc(-c2o[nH]c(=O)c2CC([NH3+])C(=O)[O-])n1,8.01,YXLQKZHKWIKJKC-UHFFFAOYSA-N,3481675.0,"cid is 3481675,compound_name is (S)-2-Amino-3-[3-hydroxy-5-(2-methyl-2H-tetrazol-5-YL)isoxazol-4-YL]propionic acid,cid_paras is 3481675,Molecular_Weight is 254.20,XLogP3 is -3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 254.07635282,Monoisotopic_Mass is 254.07635282,Topological_Polar_Surface_Area is 145,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 410,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL94859,,55668.0
+[C][C][Branch1][C][O][C][Branch2][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2],CC(O)C(CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1,8.01,UYAJDVNLQJVRHD-UHFFFAOYSA-N,,,,CC(O)C(CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1,
+[C][C][=C][C][=N][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][N][=C][Ring1][N][C][=C][Ring1][S][C],Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C,8.01,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,5326566.0,"This molecule is a compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution. It has a role as a plant metabolite. It is functionally related to an alloxazine. It is a tautomer of a 7,8-dimethylisoalloxazine.",CHEMBL1234101,,
+NS(=O)(=O)c1ccc(-n2cc(C3=C4C5=C6[C]3[Ru+10]6453789[C]4C3=C7C8=C49)nn2)cc1,NS(=O)(=O)c1ccc(-n2cc(C3=C4C5=C6[C]3[Ru+10]6453789[C]4C3=C7C8=C49)nn2)cc1,8.01,PQVGZIDHSSMPFF-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(-n2cc(C3=C4C5=C6[C]3[Ru+10]6453789[C]4C3=C7C8=C49)nn2)cc1,
+[C][=C][Branch2][Branch1][S][C][C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][Branch1][Ring2][O][Ring1][S][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=C][O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C=C(CCC12OC(C(=O)[O-])C(O)(C(=O)[O-])C(C(=O)[O-])(O1)C(OC(=O)C=CC(C)CC(C)CC)C2O)C(OC(C)=O)C(C)Cc1ccccc1,8.01,DFKDOZMCHOGOBR-UHFFFAOYSA-K,15940205.0,"cid is 15940205,compound_name is (3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate,cid_paras is 15940205,Molecular_Weight is 687.7,XLogP3 is 6.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 14,Rotatable_Bond_Count is 16,Exact_Mass is 687.26528104,Monoisotopic_Mass is 687.26528104,Topological_Polar_Surface_Area is 232,""Unit"":""Ų"",Heavy_Atom_Count is 49,Formal_Charge is -3,Complexity is 1270,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 9,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=C(CCC12OC(C(=O)[O-])C(O)(C(=O)[O-])C(C(=O)[O-])(O1)C(OC(=O)C=CC(C)CC(C)CC)C2O)C(OC(C)=O)C(C)Cc1ccccc1,
+[C][N][C][=C][C][Branch2][Ring2][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][C][=C][Ring2][Ring1][C][=C][C][=N][Ring2][Ring1][#C],CNc1cc(-c2cccnc2Oc2ccc(Nc3nc4c(F)c(F)ccc4[nH]3)cc2)ccn1,8.01,WUBLYECGKVDFTH-UHFFFAOYSA-N,,,CHEMBL3086086,,396918.0
+[C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],8.019999999999998,IFTPKDYTICUNGT-UHFFFAOYSA-P,,,,CCCCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][=N][Ring2][Ring1][Ring2],OCC1C(O)C(O)C(O)c2nc(CCc3ccccc3)cn21,8.019999999999998,MLRMIFDEZCZOAE-UHFFFAOYSA-N,145785793.0,"cid is 145785793,compound_name is (5R,6R,7R,8S)-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol,cid_paras is 145785793,Molecular_Weight is 304.34,XLogP3 is -0.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 304.14230712,Monoisotopic_Mass is 304.14230712,Topological_Polar_Surface_Area is 98.7,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 364.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,OCC1C(O)C(O)C(O)c2nc(CCc3ccccc3)cn21,
+[C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(C(=O)[O-])cc1,8.019999999999998,ITAZALHTZBIKDO-UHFFFAOYSA-M,,,,CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(C(=O)[O-])cc1,
+[C][N+1][C][C][N][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring1][O][S][C][=Ring2][Ring1][N][C][Ring2][Ring1][#C],C[N+]1Cc2nc(C(=O)NC3CCCCC3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1,8.019999999999998,PAZXYTYPVKAJAV-UHFFFAOYSA-N,,,,C[N+]1Cc2nc(C(=O)NC3CCCCC3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1,
+[C][N][C][=N][C][=C][Branch1][Ring1][C][=N][N][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][S][O][C][C][C][N+1][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][Ring2][Ring1][S],Cn1cnc2c(C=N)nc(-c3ccc(OCCC[N+]4CC[N+](C)CC4)c(C(F)(F)F)c3)cc21,8.019999999999998,PPWZGDGDVSDEOY-UHFFFAOYSA-N,,,,Cn1cnc2c(C=N)nc(-c3ccc(OCCC[N+]4CC[N+](C)CC4)c(C(F)(F)F)c3)cc21,
+[C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CN1C(=O)N(c2ccc(C=N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1,8.019999999999998,JSFBMABZXAHNQL-UHFFFAOYSA-N,,,,CN1C(=O)N(c2ccc(C=N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][=N][O][C][C][C][O][C][C][Ring1][=Branch1][Ring2][Ring1][#Branch1],CN1C(=[NH2+])NC2(C1=O)c1cc(-c3cccnc3F)ccc1OC1CCOCC12,8.019999999999998,DWEUDIDNAOSEBW-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC2(C1=O)c1cc(-c3cccnc3F)ccc1OC1CCOCC12,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#C][C],COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C,8.019999999999998,LTUGYAOMCKNTGG-UHFFFAOYSA-N,15990224.0,"cid is 15990224,compound_name is N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide,cid_paras is 15990224,Molecular_Weight is 394.5,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 394.20049070,Monoisotopic_Mass is 394.20049070,Topological_Polar_Surface_Area is 65.1,""Unit"":""Ų"",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 609,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1522313,,292239.0
+[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch2][Branch1][#Branch1][C][=C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][=Branch2],CCC(C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=[NH2+])cc2C(=O)Nc2ccncc2)c1,8.029999999999998,HLQIVSDFLBJBKY-UHFFFAOYSA-O,,,,CCC(C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=[NH2+])cc2C(=O)Nc2ccncc2)c1,
+[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch2][Ring1][#C][C][=C][C][=Branch1][C][=O][N][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring2][Ring1][O][C],COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2[NH2+]Cc3ccccc3C2CCC(F)(F)F)c1OC,8.029999999999998,PGUCWWOVQDHFBI-UHFFFAOYSA-O,,,,COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2[NH2+]Cc3ccccc3C2CCC(F)(F)F)c1OC,
+[C][C][=Branch1][C][=O][N][C][Branch2][N][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CSCC(=O)Nc1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)[O-])c1)C(N)=O)C(C)O)C(C)O,8.04,JMTVFTZKVUZAME-UHFFFAOYSA-M,,,,CC(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CSCC(=O)Nc1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)[O-])c1)C(N)=O)C(C)O)C(C)O,
+[C][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][O][N][C][C][=N][O][N][=C][Ring1][Branch1][C][C][Ring2][Ring1][C][=O],CCCCCC[NH+](C)CC(O)C(CC(=O)[O-])NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O,8.04,FSQKTXPBANFAMR-UHFFFAOYSA-N,,,,CCCCCC[NH+](C)CC(O)C(CC(=O)[O-])NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O,
+[C][C][=Branch1][C][=O][N][C][Branch2][N][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][Branch1][C][N][=O][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CSCC(=O)Nc1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)[O-])c1)C(N)=O)C(C)O)C(C)O,8.04,JMTVFTZKVUZAME-UHFFFAOYSA-M,,,,CC(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CSCC(=O)Nc1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)[O-])c1)C(N)=O)C(C)O)C(C)O,
+[O][=C][Branch1][C][O-1][C][C][C][=C][N][Branch2][Ring2][Ring2][C][=C][N][=C][C][Branch2][Ring1][Branch2][N][N][=C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][Ring1][#C][=N][Ring2][Ring1][Branch1][C][=Ring2][Ring1][#Branch2],O=C([O-])Cc1ccn(-c2cncc(-n3ncc4ccc(NC5CCCC5)cc43)n2)c1,8.04,YQTMYRNBXJDYDN-UHFFFAOYSA-M,,,,O=C([O-])Cc1ccn(-c2cncc(-n3ncc4ccc(NC5CCCC5)cc43)n2)c1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][S][C][=N][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2][Ring2][Ring2][Ring1],CC(C)C1C(C(=O)N2CCCC2C(=O)N(C)C)SC2=NC(C)(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21,8.04,LLEJOQXSESTVSU-UHFFFAOYSA-N,,,,CC(C)C1C(C(=O)N2CCCC2C(=O)N(C)C)SC2=NC(C)(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21,
+[C][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Branch1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][N][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring2][=Branch1],CCCCCCNC(=O)Oc1ccc(CC2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1,8.04,HGCSBLLHUYZWLK-UHFFFAOYSA-N,,,,CCCCCCNC(=O)Oc1ccc(CC2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1,
+[C][C][NH2+1][C][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring1][S],CC[NH2+]C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,8.04,IAVUPMFITXYVAF-UHFFFAOYSA-O,,,,CC[NH2+]C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,
+[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][Ring2][C][Branch1][C][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][=C][Branch1][C][C][S][Ring1][P][C][=C][Ring2][Ring1][#Branch1][O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O],COc1ccc(-c2nc(C(C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O,8.04,MBPWFMBRNJJXFY-UHFFFAOYSA-N,,,,COc1ccc(-c2nc(C(C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCNS(C)(=O)=O,
+[C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C[NH+](CC1CCCCC1)NC(=O)C(NC(C)=O)C(C)C)C(C)C,8.05,JNBVLGDICHLLTN-UHFFFAOYSA-O,,,,CC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C[NH+](CC1CCCCC1)NC(=O)C(NC(C)=O)C(C)C)C(C)C,
+[C][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][O][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)C(CC1CC1)CC(O)C(O)Cc1ccccc1,8.05,LRMIUNSMKAGCAH-UHFFFAOYSA-N,10481210.0,"cid is 10481210,compound_name is (2R,4S,5R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide,cid_paras is 10481210,Molecular_Weight is 503.7,XLogP3 is 5.7,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 15,Exact_Mass is 503.36107366,Monoisotopic_Mass is 503.36107366,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 627,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 6,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)C(CC1CC1)CC(O)C(O)Cc1ccccc1,
+[O][=C][Branch1][C][O-1][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])C(Cc1ccc2c(c1)OCO2)C(Cc1ccc2c(c1)OCO2)C(=O)[O-],8.05,FFYBYVPVYLMLAR-UHFFFAOYSA-L,,,,O=C([O-])C(Cc1ccc2c(c1)OCO2)C(Cc1ccc2c(c1)OCO2)C(=O)[O-],
+[O][=C][N][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][C][Ring1][=C][=C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2],O=C1Nc2ccc(-c3cnco3)cc2C1=CNc1ccc2c(c1)CS(=O)(=O)C2,8.05,FTQYGMLRLRXBPT-UHFFFAOYSA-N,,,,O=C1Nc2ccc(-c3cnco3)cc2C1=CNc1ccc2c(c1)CS(=O)(=O)C2,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][=C][Ring2][Ring1][#C],Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C(N)=[NH2+])c2)c1,8.05,JSQZLEYFOOSZPU-UHFFFAOYSA-O,,,,Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C(N)=[NH2+])c2)c1,
+[O][=C][C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][S][C][Ring1][#Branch2][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][O][C][C][Ring1][#Branch1],O=CC1C=NC(C(=O)[O-])=CSC1c1cn2c(n1)COCC2,8.05,MJVRYHXMLRJEAK-UHFFFAOYSA-M,,,,O=CC1C=NC(C(=O)[O-])=CSC1c1cn2c(n1)COCC2,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],8.05,ITJPXEQXTKELKT-UHFFFAOYSA-I,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)[O-],8.05,ZVJOSBAAIUBCHU-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)[O-],
+[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCC=CCCCCCCCC(=O)[O-],8.05,ZQPPMHVWECSIRJ-UHFFFAOYSA-M,91436.0,This molecule is an octadecenoate in which the double bond is at C-9. It is a conjugate base of an octadec-9-enoic acid.,,CCCCCCCCC=CCCCCCCCC(=O)[O-],
+[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,8.05,TZBJGXHYKVUXJN-UHFFFAOYSA-N,5280961.0,"This molecule is a 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen, a plant metabolite, a geroprotector and a human urinary metabolite. It is a conjugate acid of a genistein(1-)., An isoflavonoid derived from soy products. It inhibits protein-tyrosine kinase and topoisomerase-II (DNA topoisomerases, type II) activity and is used as an antineoplastic and antitumor agent. Experimentally, it has been shown to induce G2 phase arrest in human and murine cell lines.  Additionally, genistein has antihelmintic activity. It has been determined to be the active ingredient in Felmingia vestita, which is a plant traditionally used against worms. It has shown to be effective in the treatment of common liver fluke, pork trematode and poultry cestode.  Further, genistein is a phytoestrogen which has selective estrogen receptor modulator properties. It has been investigated in clinical trials as an alternative to classical hormone therapy to help prevent cardiovascular disease in postmenopausal women.    Natural sources of genistein include tofu, fava beans, soybeans, kudzu, and lupin., This molecule is a soy-derived isoflavone and phytoestrogen with antineoplastic activity. This molecule binds to and inhibits protein-tyrosine kinase, thereby disrupting signal transduction and inducing cell differentiation.  This agent also inhibits topoisomerase-II, leading to DNA fragmentation and apoptosis, and induces G2/M cell cycle arrest.  This molecule exhibits antioxidant, antiangiogenic, and immunosuppressive activities. (NCI04), This molecule is a natural product found in Pterocarpus indicus, Ficus septica, and other organisms with data available., This molecule is one of several known isoflavones. Isoflavones compounds, such as genistein and daidzein, are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. This molecule is a natural bioactive compound derived from legumes and has drawn because of its potentially beneficial effects on some human degenerative diseases. It has a weak estrogenic effect and is a well-known non-specific tyrosine kinase inhibitor at pharmacological doses. Epidemiological studies show that genistein intake is inversely associated with the risk of cardiovascular diseases. Data suggests a protective role of genistein in cardiovascular events. However, the mechanisms of the genistein action on vascular protective effects are unclear. Past extensive studies exploring its hypolipidemic effect resulted in contradictory data. This molecule also is a relatively poor antioxidant. However, genistein protects against pro-inflammatory factor-induced vascular endothelial barrier dysfunction and inhibits leukocyte-endothelium interaction, thereby modulating vascular inflammation, a major event in the pathogenesis of atherosclerosis. This molecule exerts a non-genomic action by targeting on important signaling molecules in vascular endothelial cells (ECs). This molecule rapidly activates endothelial nitric oxide synthase and production of nitric oxide in ECs. This genistein effect is novel since it is independent of its known effects, but mediated by the cyclic adenosine monophosphate/protein kinase A (cAMP/PKA) cascade. This molecule directly stimulates the plasma membrane-associated adenylate cyclases, leading to activation of the cAMP signaling pathway. In addition, genistein activates peroxisome proliferator-activated receptors, ligand-activated nuclear receptors important to normal vascular function. Furthermore, genistein reduces reactive oxygen species (ROS) by attenuating the expression of ROS-producing enzymes. These findings reveal the roles for genistein in the regulation of vascular function and provide a basis for further investigating its therapeutic potential for inflammatory-related vascular disease.  (A3190).",CHEMBL44,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][=C],O=C([O-])c1ccc(-c2cc(F)cc(F)c2)cc1,8.05,VCEFNMHMLWBFNV-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(-c2cc(F)cc(F)c2)cc1,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](Cc1ccccc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)C,8.05,KEFISYJDRSSULW-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](Cc1ccccc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)C,
+[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccc(F)cc1Cl,8.05,QGJNGXXVCVFADC-UHFFFAOYSA-N,11957412.0,"cid is 11957412,compound_name is 2-(3-{(2-Chloro-4-Fluorophenyl)[1-(2-Chlorophenyl)-6-Oxo-1,6-Dihydropyridazin-3-Yl]amino}propyl)-1h-Isoindole-1,3(2h)-Dione,cid_paras is 11957412,Molecular_Weight is 537.4,XLogP3 is 5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 536.0818240,Monoisotopic_Mass is 536.0818240,Topological_Polar_Surface_Area is 73.3,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 938,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL221595,,137350.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,8.05,OWXORKPNCHJYOF-UHFFFAOYSA-N,,,CHEMBL319467,,
+[O][=C][Branch2][Ring1][P][N][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],O=C(NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1,8.05,WYYQITAYQRQOJA-UHFFFAOYSA-N,,,CHEMBL457189,,187132.0
+[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][Branch2][Ring1][Ring2][C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][O][N][=Ring1][O][NH1+1][C][C][C][C][Ring2][Ring1][Branch1][Ring1][Branch1],C[N+](C)(C)CCCN1C(=O)C2C(C1=O)C(c1cc(-c3ccc(Cl)s3)on1)[NH+]1CCCC21,8.05,IMQAZTOPHVBANA-UHFFFAOYSA-O,,,,C[N+](C)(C)CCCN1C(=O)C2C(C1=O)C(c1cc(-c3ccc(Cl)s3)on1)[NH+]1CCCC21,
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring1][=C],NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,8.05,QHPKKGUGRGRSGA-UHFFFAOYSA-N,16058637.0,This molecule is an aminopyrimidine and a member of benzamides. It has a role as a protein kinase inhibitor.,CHEMBL242237,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring2][Ring1][C][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=C][=O],Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,8.05,TYLTZPAGUBOPCU-UHFFFAOYSA-N,,,CHEMBL1213085,,226756.0
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][NH1+1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F],O=C(Nc1ccc(Cl)cc1)C1C[NH+](CC(F)(F)F)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F,8.05,TYMJFUUUNPEDQB-UHFFFAOYSA-O,,,,O=C(Nc1ccc(Cl)cc1)C1C[NH+](CC(F)(F)F)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F,
+[C][=C][C][=C][O][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],c1ccc2oc(C3=NCCN3)cc2c1,8.05,YTJOHEUHUVBKSB-UHFFFAOYSA-N,3080926.0,This molecule is a member of benzofurans.,CHEMBL404505,,317.0
+[O][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][=N][C][Branch1][=Branch2][N][C][C][C][NH2+1][C][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][S],Oc1ccc(-c2cc[nH]n2)cc1-c1nc(NC2CC[NH2+]C2)c2ccccc2n1,8.05,DZNFGQDAMCNMLC-UHFFFAOYSA-O,,,,Oc1ccc(-c2cc[nH]n2)cc1-c1nc(NC2CC[NH2+]C2)c2ccccc2n1,
+[C][C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],CC(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],8.05,JQPDCKOQOOQUSC-UHFFFAOYSA-M,,,,CC(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[C][NH1+1][Branch1][C][C][C][C][C][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][Ring2][Ring1][Ring2][=O][=C][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C],C[NH+](C)C1CCc2cc(N3CCC(NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21,8.05,DBFTVRMJVISJEX-UHFFFAOYSA-O,,,,C[NH+](C)C1CCc2cc(N3CCC(NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][N][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][Ring1][P],COc1ccccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12,8.05,GYQRHHQPEMOLKH-UHFFFAOYSA-N,16750094.0,"cid is 16750094,compound_name is 5-[3-(2-Methoxyphenyl)-1h-Pyrrolo[2,3-B]pyridin-5-Yl]-N,N-Dimethylpyridine-3-Carboxamide,cid_paras is 16750094,Molecular_Weight is 372.4,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 372.15862589,Monoisotopic_Mass is 372.15862589,Topological_Polar_Surface_Area is 71.1,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 543,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1235103,,
+[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][P],CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21,8.05,PBBRWFOVCUAONR-UHFFFAOYSA-N,4878.0,"This molecule is a member of the class of pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 4-chlorophenyl substituents at positions 1 and 3 respectively. It is a potent ATP-competitive inhibitor of the Src family of protein tyrosine kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, a beta-adrenergic antagonist and a geroprotector. It is a pyrazolopyrimidine, an aromatic amine and a member of monochlorobenzenes.",CHEMBL406845,,20193.0
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][#Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CCCCCNC(=O)C(CCCC[NH3+])NC(=O)CCCCCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)=O,8.05,LIYNJKNSBUCWCZ-UHFFFAOYSA-Q,,,,NC(=[NH2+])NCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CCCCCNC(=O)C(CCCC[NH3+])NC(=O)CCCCCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)=O,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N][=C][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1,8.05,HEAIZQNMNCHNFD-UHFFFAOYSA-N,24864821.0,"This molecule is a member of the class of quinolines that is 7-methoxyquinoline substituted at position 4 by a (6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy group. AMG exhibits antitumour activity, particularly in prostate cancer. It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines, an aromatic ether and a triazolopyridazine.",CHEMBL496102,,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][S][Ring1][=N][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O],Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NC(C)CO)s3)n2)c1,8.05,PEGXADGTBNRSGV-UHFFFAOYSA-N,,,,Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NC(C)CO)s3)n2)c1,
+[C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][C][Branch1][C][Cl][=C][NH1][C][Ring1][#Branch2][=Ring1][=Branch1][N][C][C][C][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][#C][=O],COC(=O)C(C#N)=C(Nc1cccc2c(Cl)c[nH]c12)NC1CCCCN(CC(=O)N2CCCC2)C1=O,8.05,QDGDCWKBZPDHTQ-UHFFFAOYSA-N,,,,COC(=O)C(C#N)=C(Nc1cccc2c(Cl)c[nH]c12)NC1CCCCN(CC(=O)N2CCCC2)C1=O,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C([NH3+])C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)[O-],8.05,IAOFKRFVYOFYTI-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C([NH3+])C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)[O-],
+[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],COc1ccc2c(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc(=O)oc2c1,8.05,VZBSCWDKCMOJCR-UHFFFAOYSA-N,,,CHEMBL477822,,182006.0
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][N][Ring1][S][C][C][C][C][NH2+1][C][C][Ring1][=Branch1],Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CC[NH2+]CC1,8.05,MMRLNUFECMEMSQ-UHFFFAOYSA-O,,,,Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CC[NH2+]CC1,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][Ring1][#Branch2][N][=Ring2][Ring1][O],CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(CC(N)=O)c2)n1,8.05,ZJQYVSTVRXOFQL-UHFFFAOYSA-N,,,CHEMBL1271376,,232948.0
+[C][C][C][=C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch1][=Branch2][C][C][C][C][NH2+1][C][Ring1][=Branch1][=N][C][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=N][N][Ring2][Ring1][Branch1][Ring1][O][S][N][=Ring2][Ring1][O],Cc1cc(Nc2cc(C3CCC[NH2+]C3)nc3c(-c4cnn(C)c4)cnn23)sn1,8.05,GZPYWHILDNLCNY-UHFFFAOYSA-O,,,,Cc1cc(Nc2cc(C3CCC[NH2+]C3)nc3c(-c4cnn(C)c4)cnn23)sn1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1,8.05,JWDLYKTZCRIGNW-UHFFFAOYSA-N,729977.0,"CID is 729977,compound_name is 2-phenyl-N-(4-sulfamoylphenyl)acetamide,cid_paras is 729977,Molecular_Weight is 290.34,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 290.07251349,Monoisotopic_Mass is 290.07251349,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 416.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL574782,,200499.0
+[C][C][O][C][C][N][Branch2][Ring2][#Branch1][C][C][Branch1][C][O][C][N+1][C][C][C][C][Branch2][Ring1][Branch1][C][C][C][=C][Branch1][N][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][O][Ring1][=N][C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],CCOCCN(CC(O)C[N+]1CCCC2(CCc3c(ccc4[nH]ncc34)O2)C1)S(=O)(=O)c1c(C)cccc1C,8.05,CPHBXRJQYDIIOA-UHFFFAOYSA-N,,,,CCOCCN(CC(O)C[N+]1CCCC2(CCc3c(ccc4[nH]ncc34)O2)C1)S(=O)(=O)c1c(C)cccc1C,
+[C][C][Branch1][C][C][Branch1][C][NH3+1][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][N][=C][C][=C][Ring1][S][Ring1][=Branch1],CC(C)([NH3+])CNc1nc(-c2ccncc2)cc2cnccc12,8.05,WNDOFCPEDZYDPL-UHFFFAOYSA-O,,,,CC(C)([NH3+])CNc1nc(-c2ccncc2)cc2cnccc12,
+[C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][N][=C][C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1],c1ccc(-c2cncc(N3CCC[NH2+]CC3)c2)cc1,8.05,YAWZOEAWIFAGIV-UHFFFAOYSA-O,,,,c1ccc(-c2cncc(N3CCC[NH2+]CC3)c2)cc1,
+[C][N][C][Branch2][Ring2][N][C][=C][C][=N][C][Branch2][Ring1][S][N][C][=C][C][Branch1][N][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][=C][C][C][N][C][Ring1][=Branch1][=O],Cn1c(-c2ccnc(Nc3cc(N4CC[N+](C)CC4)ccc3OC(F)(F)F)n2)cc2c1CCNC2=O,8.05,IDQQCGCDVVVHQP-UHFFFAOYSA-N,,,,Cn1c(-c2ccnc(Nc3cc(N4CC[N+](C)CC4)ccc3OC(F)(F)F)n2)cc2c1CCNC2=O,
+[C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][=C][N][C][=N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring1][P][=O],Cc1ccc(NC(=O)c2ccoc2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O,8.05,NJOPZZLYRDEEQE-UHFFFAOYSA-O,,,,Cc1ccc(NC(=O)c2ccoc2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O,
+[C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][N][C][Ring2][Ring2][#Branch1][=O],CC(=O)N(O)CCCC1NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,8.05,ZFDAUYPBCXMSBF-UHFFFAOYSA-N,6323327.0,This molecule is a natural product found in Aspergillus niger and Aspergillus fumigatus with data available.,,CC(=O)N(O)CCCC1NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][N][Branch2][Ring2][=Branch2][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][N][=N][Ring2][Ring1][=C],CC(C)(C)OC(=O)NCc1cn(C2CC(C(=O)N3CCCC3C=N)N(C(=O)CCCc3ccccc3)C2)nn1,8.05,BUKXOGZXUAICLY-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NCc1cn(C2CC(C(=O)N3CCCC3C=N)N(C(=O)CCCc3ccccc3)C2)nn1,
+[C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][=C][C][=C][Branch1][C][Cl][C][=N][C][NH1][C][Branch1][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=N][C][Ring1][P][=Ring1][N][C][Ring2][Ring1][=Branch1],CC(=O)NCC1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1,8.05,KLKOJHYRAITDCX-UHFFFAOYSA-N,,,,CC(=O)NCC1CCN(c2c(Cl)cnc3[nH]c(-c4cn(C)nc4C)nc23)C1,
+[C][O][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][O][C][C][C][Ring1][Branch1][C][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring2][Branch2],COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1,8.05,QWMNYFXRFHGYGS-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1,
+[C][O][C][=C][Branch2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][O][Ring1][=C][C][=C][Branch1][#Branch2][C][=C][C][C][=N][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][O][C][Branch1][C][C][Branch1][C][C][C],COc1c(-c2nc3cc(NS(C)(=O)=O)ccc3o2)cc(C2=CCC=NC2=O)cc1C(C)(C)C,8.05,IHSUDUSIWFNBNC-UHFFFAOYSA-N,,,,COc1c(-c2nc3cc(NS(C)(=O)=O)ccc3o2)cc(C2=CCC=NC2=O)cc1C(C)(C)C,
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2],Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1,8.05,SOPKWXMQSHLEKD-UHFFFAOYSA-N,,,CHEMBL71728,,
+[C][C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)[O-])OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,8.05,UQONPZNBMIQADI-UHFFFAOYSA-M,,,,CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)[O-])OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,
+[C][N][C][=C][Branch2][Ring2][Branch2][C][=C][Branch2][Ring1][=Branch2][C][=C][N][Branch1][#Branch2][C][C][C][S][C][Branch1][C][N][=NH2+1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][S],Cn1cc(C2=C(c3cn(CCCSC(N)=[NH2+])c4ccccc34)C(=O)NC2=O)c2ccccc21,8.05,DSXXEELGXBCYNQ-UHFFFAOYSA-O,,,,Cn1cc(C2=C(c3cn(CCCSC(N)=[NH2+])c4ccccc34)C(=O)NC2=O)c2ccccc21,
+[C][C][C][C][S][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][=N][C][=Ring1][=C][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2],CCCc1sc(-c2ccc(OC)c(O)c2)nc1CSc1nc(N)cc(N)n1,8.05,UFTDEMPMKXDHOK-UHFFFAOYSA-N,,,CHEMBL2426568,,393110.0
+[C][=C][C][C][C][Branch2][Ring2][=C][O][C][C][C][Branch1][C][O][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][C][Cl][C][=Ring1][#Branch1][Cl][C][Branch1][C][O][C][Branch1][C][C][O][Ring2][Ring1][=Branch1][C][C][=C][C][Branch1][C][C][C][Branch2][Branch1][Branch2][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch2][Ring1][=C][C][O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring1][#C][O][C][C][Ring2][Ring1][#Branch2][=O][C][Ring2][Branch1][#C][Ring2][Ring2][Ring2],C=C1CCC(OC2CC(O)(C(C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(O)C(C)O2)C2C=CC(C)C(C(O)=C3C(=O)C(C(C)C)N(C4OC(C)C(OC(N)=O)C(OC(C)=O)C4OC)C3=O)C12,8.05,IKNUYGJLHHAVHT-UHFFFAOYSA-N,139587757.0,This molecule is a natural product found in Amycolatopsis with data available.,,C=C1CCC(OC2CC(O)(C(C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(O)C(C)O2)C2C=CC(C)C(C(O)=C3C(=O)C(C(C)C)N(C4OC(C)C(OC(N)=O)C(OC(C)=O)C4OC)C3=O)C12,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(CO)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)O,8.06,QHYNSGXLNMWHPX-UHFFFAOYSA-S,,,,CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(CO)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)O,
+[O][=C][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][NH2+1][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N],O=c1ccc2c([nH]1)CCCC2[NH2+]CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2,8.06,ROTFGKJJMRTWBD-UHFFFAOYSA-O,,,,O=c1ccc2c([nH]1)CCCC2[NH2+]CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2,
+[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1][=C][C][=N][Ring2][Ring1][N],CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1,8.06,ZJLSMLDOCGOURY-UHFFFAOYSA-N,,,CHEMBL394826,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C],NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1,8.06,PWDGTQXZLNDOKS-UHFFFAOYSA-N,,,CHEMBL73962,,
+[C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][Cl][C][Branch1][C][O][C][Branch1][C][N][=O],CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(O)C(N)=O,8.06,GILXABKEZHBBEN-UHFFFAOYSA-N,,,,CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(O)C(N)=O,
+[O][=C][Branch1][C][O-1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],O=C([O-])C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)[O-],8.06,HZLAWYIBLZNRFZ-UHFFFAOYSA-L,154387944.0,"cid is 154387944,compound_name is 1-[6-(2-Carboxylatopyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylate,cid_paras is 154387944,Molecular_Weight is 338.36,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 338.14778643,Monoisotopic_Mass is 338.14778643,Topological_Polar_Surface_Area is 121,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is -2,Complexity is 464,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][S],O=C([O-])c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21,8.06,MURGITYSBWUQTI-UHFFFAOYSA-M,,,,O=C([O-])c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21,
+[C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][C][N][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][#C][C][C][C][C][C][Ring1][Branch1],CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1,8.06,XQVVPGYIWAGRNI-UHFFFAOYSA-O,,,,CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1,
+[C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][Ring2][#Branch2][Branch1][=O],CC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC1CSSCC(C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(N)=O)C(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC1=O,8.07,DDWGBQBQFIJLOD-UHFFFAOYSA-L,,,,CC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC1CSSCC(C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(N)=O)C(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC1=O,
+[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1],CCCCCCCCC=CCCCCCCCC(=O)[O-],8.07,ZQPPMHVWECSIRJ-UHFFFAOYSA-M,91436.0,This molecule is an octadecenoate in which the double bond is at C-9. It is a conjugate base of an octadec-9-enoic acid.,,CCCCCCCCC=CCCCCCCCC(=O)[O-],
+[N][C][=N][C][NH1][C][=C][Branch2][Ring2][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][=N][N][=N][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][S],Nc1nc2[nH]cc(CCc3ccc(C(=O)NC(CCc4nnn[nH]4)C(=O)[O-])cc3)c2c(=O)[nH]1,8.07,MXAFDBCLWLMXSI-UHFFFAOYSA-M,,,,Nc1nc2[nH]cc(CCc3ccc(C(=O)NC(CCc4nnn[nH]4)C(=O)[O-])cc3)c2c(=O)[nH]1,
+[C][C][Branch1][C][O][C][Branch2][Ring1][=N][C][C][C][=C][C][=C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][Ring1][S][=Ring1][N][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2],CC(O)C(CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1,8.07,SMFRBBHLVBWHGB-UHFFFAOYSA-N,,,,CC(O)C(CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1,
+[O][=C][N][C][C][C][NH1][C][Branch2][Ring1][=Branch2][C][=C][C][=N][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring1][S][=C][C][=Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2],O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,8.07,OWFLADWRSCINST-UHFFFAOYSA-N,10389239.0,"CID is 10389239,compound_name is 2-(2-Quinolin-3-Ylpyridin-4-Yl)-1,5,6,7-Tetrahydro-4h-Pyrrolo[3,2-C]pyridin-4-One,cid_paras is 10389239,Molecular_Weight is 340.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 340.13241115,Monoisotopic_Mass is 340.13241115,Topological_Polar_Surface_Area is 70.7,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 526.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL226403,,
+[O][=C][N][C][C][C][NH1][C][Branch2][Ring1][=Branch2][C][=C][C][=N][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring1][S][=C][C][=Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2],O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,8.07,OWFLADWRSCINST-UHFFFAOYSA-N,10389239.0,"CID is 10389239,compound_name is 2-(2-Quinolin-3-Ylpyridin-4-Yl)-1,5,6,7-Tetrahydro-4h-Pyrrolo[3,2-C]pyridin-4-One,cid_paras is 10389239,Molecular_Weight is 340.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 340.13241115,Monoisotopic_Mass is 340.13241115,Topological_Polar_Surface_Area is 70.7,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 526.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL226403,,
+[C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1],CC(C)c1noc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)n1,8.07,WYQYSMZPAAVISB-UHFFFAOYSA-N,,,,CC(C)c1noc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)n1,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][N],CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21,8.07,APIXJSLKIYYUKG-UHFFFAOYSA-N,3758.0,This molecule is a 3-isobutyl-1-methylxanthine. It is functionally related to a 9H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-7H-xanthine.,CHEMBL275084,,
+[C][C][=C][C][=C][Branch2][Ring1][=C][C][C][Branch1][C][NH3+1][C][N][C][=N][N][=C][Branch1][=C][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][S][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],Cc1ccc(CC([NH3+])CNc2nnc(-c3ccc4n[nH]cc4c3)s2)cc1,8.07,XFEMJTFDPFGXFN-UHFFFAOYSA-O,,,,Cc1ccc(CC([NH3+])CNc2nnc(-c3ccc4n[nH]cc4c3)s2)cc1,
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][N+1][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1],Cc1ccc(C(=O)Nc2ccc(C[N+]3CC[N+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,8.07,OPTNJIHILCBSFR-UHFFFAOYSA-N,,,,Cc1ccc(C(=O)Nc2ccc(C[N+]3CC[N+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,
+[O][=C][N][C][C][C][NH1][C][Branch2][Ring1][=Branch2][C][=C][C][=N][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring1][S][=C][C][=Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2],O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,8.07,OWFLADWRSCINST-UHFFFAOYSA-N,10389239.0,"CID is 10389239,compound_name is 2-(2-Quinolin-3-Ylpyridin-4-Yl)-1,5,6,7-Tetrahydro-4h-Pyrrolo[3,2-C]pyridin-4-One,cid_paras is 10389239,Molecular_Weight is 340.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 340.13241115,Monoisotopic_Mass is 340.13241115,Topological_Polar_Surface_Area is 70.7,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 526.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL226403,,
+[C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][NH1][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=C][Ring1][O][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],CCC(O)(CC)c1ccc2cc(-c3[nH]nc4cc(-c5ccccc5)sc34)[nH]c2c1,8.07,YBKODNZGBUDZRA-UHFFFAOYSA-N,,,CHEMBL2017557,,349486.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][NH2+1][C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],COc1ccc2c(c1)CC[NH2+]C2c1ccc(S(N)(=O)=O)cc1,8.07,AWTVGRZDCSRRQL-UHFFFAOYSA-O,,,,COc1ccc2c(c1)CC[NH2+]C2c1ccc(S(N)(=O)=O)cc1,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][C][C][Branch1][C][C][O][C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][#Branch2][Ring1][S],CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC(C)(C)Oc2sc(CC(C)(C)C)cc21,8.07,YLIBYDKWVPKMKX-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC(C)(C)Oc2sc(CC(C)(C)C)cc21,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC=O)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(N)=O,8.07,SLAPCVYXLGAJOW-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC=O)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(N)=O,
+[C][O][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C],COC(=O)C(NC(=O)C(NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)C)C(C)C,8.08,IUDCAKKZLXFOQA-UHFFFAOYSA-O,,,,COC(=O)C(NC(=O)C(NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)C)C(C)C,
+[O][C][=C][C][=C][Branch2][Ring1][=N][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][#Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1],Oc1ccc(C2Oc3ccc(O)cc3C3CC(F)(F)CC32)cc1,8.08,QJSMFUTULGSHNQ-UHFFFAOYSA-N,,,,Oc1ccc(C2Oc3ccc(O)cc3C3CC(F)(F)CC32)cc1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][S],O=C([O-])c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,8.08,MEAQCLPMSVEOQF-UHFFFAOYSA-M,,,,O=C([O-])c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,
+[C][C][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],8.08,PETJSIJPLLVTIC-UHFFFAOYSA-M,,,,CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],
+[C][C][C][Branch1][Ring1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][N][O],CCC(CC)C(NC(C)=O)C1C(NC(N)=[NH2+])CC(C(=O)[O-])C1O,8.08,XRQDFNLINLXZLB-UHFFFAOYSA-N,3465281.0,"cid is 3465281,compound_name is (1S,2S,3R,4R)-3-((S)-1-Acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid,cid_paras is 3465281,Molecular_Weight is 328.41,XLogP3 is 0,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 328.21105539,Monoisotopic_Mass is 328.21105539,Topological_Polar_Surface_Area is 151,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 460,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL455019,,
+[N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][=N][O][Ring2][Ring1][C],NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1,8.08,KOVQMCGGWATESY-UHFFFAOYSA-L,,,,NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1,
+[C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][=Branch1],CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)ncc2C(N)=O)cc1,8.08,FTPBVAQEKZTHST-UHFFFAOYSA-N,,,CHEMBL2442472,,395345.0
+[C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P][=N][Ring2][Ring1][O],Cc1cc2ccccc2c(-c2ccc(C(=O)NCC[N+]3CCOCC3)cc2)n1,8.08,LPVYYITVKSEJCP-UHFFFAOYSA-N,,,,Cc1cc2ccccc2c(-c2ccc(C(=O)NCC[N+]3CCOCC3)cc2)n1,
+[C][C][C][Branch1][Ring1][C][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][N][=C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)Oc1cc(C(=O)[O-])cc(N)c1NC(C)=O,8.08,FWHGOPBCXHOTDC-UHFFFAOYSA-M,,,,CCC(CC)Oc1cc(C(=O)[O-])cc(N)c1NC(C)=O,
+[C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring2][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][S][Ring1][#C][C][=C][Ring2][Ring1][O],C[NH+](C)Cc1ccc(C2CC2C(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)cc1,8.08,PGABPPHMLFSKKA-UHFFFAOYSA-O,,,,C[NH+](C)Cc1ccc(C2CC2C(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)cc1,
+[C][C][=C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=N],CC1=C(C(=O)NC(C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CC2CCCCC2)C(O)C(C)CO)Cc2ccccc21,8.08,RTHWSHILPFSRNV-UHFFFAOYSA-N,,,,CC1=C(C(=O)NC(C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CC2CCCCC2)C(O)C(C)CO)Cc2ccccc21,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,8.08,QLOIOASGERKBSU-UHFFFAOYSA-N,6102733.0,"cid is 6102733,compound_name is Cbz-D-Ala-Val-Phe-ol,cid_paras is 6102733,Molecular_Weight is 455.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 455.24202116,Monoisotopic_Mass is 455.24202116,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 615,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,
+[N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N],Nc1c2c(nc3ccccc13)CCCC2,8.09,YLJREFDVOIBQDA-UHFFFAOYSA-N,1935.0,"This molecule is an oral acetylcholinesterase inhibitor previously used for therapy of Alzheimer disease. This molecule therapy is associated with a very high rate of serum aminotransferase elevations during therapy and has been linked to several instances of clinically apparent, acute liver injury.",CHEMBL95,,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][C][NH3+1][B][Branch1][C][O][O],CC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCCC[NH3+])B(O)O,8.09,AILSWIBFGYYZTK-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCCC[NH3+])B(O)O,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][N][C][Ring1][=Branch1][=O],Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,8.09,KJHKTHWMRKYKJE-UHFFFAOYSA-N,,,,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,
+[C][C][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,8.09,KTEIFNKAUNYNJU-UHFFFAOYSA-O,,,,CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,
+[C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][C][Branch1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][Branch1][C][C][C][=Ring1][=N][C][=C][Ring1][P][Cl],CC1C[NH+](Cc2ccc(F)cc2)C(C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,8.09,ZMELOYOKMZBMRB-UHFFFAOYSA-O,,,,CC1C[NH+](Cc2ccc(F)cc2)C(C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,
+[C][C][=N][N][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring1][P][C][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N+1][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][=O],Cc1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3C[N+]3CCCC3)cc1)C2=O,8.09,OBXJQZIAHCMVNH-UHFFFAOYSA-N,,,,Cc1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3C[N+]3CCCC3)cc1)C2=O,
+[C][C][Branch1][C][C][C][N+1][C][Branch2][Ring1][Branch2][C][S][C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][=C][S][C][=Ring2][Ring1][=Branch1][N][Ring2][Ring1][#Branch2],CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1,8.09,OOSUDWRRWZVFEB-UHFFFAOYSA-O,,,,CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1,
+[O][=S][=Branch1][C][=O][Branch2][Ring2][#Branch1][N][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][N][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][=C][N][=C][Ring2][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCOCC4)c3c2)cnc1Cl)c1ccc(F)cc1,8.09,RTARVPHTCQRSDW-UHFFFAOYSA-N,,,CHEMBL1738719,,322874.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][C][Ring1][=Branch2],CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCN(C(N)=[NH2+])CC1,8.09,UCVAQBJLJIKTFJ-UHFFFAOYSA-O,,,,CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCN(C(N)=[NH2+])CC1,
+[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch2][Ring1][O][C][=C][C][=Branch1][C][=O][N][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Branch1][C][C][C][=C][Ring2][Ring1][P][O][C],COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2[NH2+]Cc3ccccc3C2CC(C)C)c1OC,8.09,AHXGKQPOUPDRBD-UHFFFAOYSA-O,,,,COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2[NH2+]Cc3ccccc3C2CC(C)C)c1OC,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][N][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring1][=N][=C][Ring1][P],O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,8.09,TXEIIPDJKFWEEC-UHFFFAOYSA-M,71772370.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of tafamidis, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a member of tafamidis.",,O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,
+[C][C][=Branch1][C][=O][N][C][=C][N][C][=C][Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][Ring1][P][=N][Ring2][Ring1][Ring2],CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1,8.09,TVUPSIBSWDXJGQ-UHFFFAOYSA-N,,,CHEMBL2418954,,391622.0
+[C][NH1+1][C][C][N][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=C][Cl][C][C][Ring2][Ring2][=Branch1],C[NH+]1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1,8.09,PVTLJXXAPWJMAT-UHFFFAOYSA-O,,,,C[NH+]1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1,
+[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2=O,8.099999999999998,RAJWOBJTTGJROA-UHFFFAOYSA-N,,,CHEMBL74599,,
+[C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C],CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,8.099999999999998,WKYDOCGICAMTKE-UHFFFAOYSA-N,5288173.0,This molecule is the ethylamide of all-trans B-retinoic acid.,,CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)[O-],8.099999999999998,JJIXGGRYEUBGKS-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)[O-],
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][O][NH1][C][Ring1][N][=C][Ring1][S],NC(=[NH2+])c1ccc2nc(-c3ncccc3O)[nH]c2c1,8.099999999999998,FQCDQFDJHSXQKY-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2nc(-c3ncccc3O)[nH]c2c1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O],O=C([O-])c1cccc(O)c1O,8.099999999999998,GLDQAMYCGOIJDV-UHFFFAOYSA-M,54675818.0,"This molecule is a dihydroxybenzoate. It is functionally related to a benzoate. It is a conjugate base of a 2,3-dihydroxybenzoic acid.",,O=C([O-])c1cccc(O)c1O,
+[C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][N][=O],CCC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)NC(Cc1cccc2ccccc12)C(N)=O,8.099999999999998,ACPDNLLISIAERE-UHFFFAOYSA-N,,,,CCC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)NC(Cc1cccc2ccccc12)C(N)=O,
+[N][C][=N][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N][C][=Branch1][C][=O][NH1][Ring2][Ring1][P],Nc1nc2ccc(S(=O)(=O)Nc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,8.099999999999998,KPHVBMNKPKNWTG-UHFFFAOYSA-L,,,,Nc1nc2ccc(S(=O)(=O)Nc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1,
+[O][=C][Branch1][C][O-1][C][C][=C][C][=C][C][Branch2][Ring2][P][O][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][Cl][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Branch1],O=C([O-])Cc1cccc(OCCC[NH+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1,8.099999999999998,NAXSRXHZFIBFMI-UHFFFAOYSA-N,447905.0,This molecule is a diarylmethane.,CHEMBL59030,,
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],8.099999999999998,ITJPXEQXTKELKT-UHFFFAOYSA-I,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=Branch1][C][=O][O][C][C][=C][Ring1][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][C],CCOc1ccc(C=CC(=O)OC)cc1CC(=O)NC(C(=O)NC(CC(=O)[O-])C(O)CSCc1c(F)cccc1Cl)C(C)C,8.099999999999998,UQKAQUGQLWTPQQ-UHFFFAOYSA-M,,,,CCOc1ccc(C=CC(=O)OC)cc1CC(=O)NC(C(=O)NC(CC(=O)[O-])C(O)CSCc1c(F)cccc1Cl)C(C)C,
+[C][C][O][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Ring1][P][=O],CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O,8.099999999999998,MLILORUFDVLTSP-UHFFFAOYSA-N,65013.0,"This molecule is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is functionally related to a uracil., This molecule has been used in trials studying the treatment of HIV Infections., This molecule is a non-nucleoside reverse transcriptase inhibitor. This molecule has a structure typical of a nucleoside analog but has been shown to bind directly to the reverse transcriptase and act as an NNRTI. However, it is no longer in development due to the fact that it causes an increasingly rapid breakdown of other drugs metabolized by the cytochrome P450 enzyme.",CHEMBL35033,,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,8.099999999999998,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[C][C][=C][C][=C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][=Branch2][C][C][C][NH1+1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][C][Ring2][Ring1][O][=Ring2][Ring1][#Branch1],Cc1cccc2c(=O)[nH]c(CCC[NH+]3CC=C(c4ccc(F)cc4)CC3)nc12,8.099999999999998,LOFDUAJQRUYHBR-UHFFFAOYSA-O,,,,Cc1cccc2c(=O)[nH]c(CCC[NH+]3CC=C(c4ccc(F)cc4)CC3)nc12,
+[C][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=N][C][=N][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][N][F],Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F,8.099999999999998,PYFRREJCFXFNRR-UHFFFAOYSA-N,,,CHEMBL514794,,
+[C][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1+1][C][C][C][C][Ring2][Ring1][=C][Ring1][Branch1],CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21,8.099999999999998,RCAUWWFTOCHSJH-UHFFFAOYSA-P,,,,CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21,
+[C][C][#C][C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][Branch1],CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1,8.099999999999998,CVZIHNYAZLXRRS-UHFFFAOYSA-N,,,CHEMBL382975,,120287.0
+[O][=C][N][C][=Branch1][C][=O][C][=Branch1][S][=C][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring1][P],O=C1NC(=O)C(=Cc2ccc3nccnc3c2)S1,8.099999999999998,SQWZFLMPDUSYGV-UHFFFAOYSA-N,10377751.0,This molecule is a quinoxaline derivative.,CHEMBL3182407,,
+[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][O][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1][S][Ring2][Ring1][=C],Cc1nc(C)c(-c2n[nH]c3c2C(=O)c2c(NC(=O)N[NH+]4CC[NH+](C)CC4)cccc2-3)s1,8.099999999999998,KRKQVGZXTNLQSV-UHFFFAOYSA-P,,,,Cc1nc(C)c(-c2n[nH]c3c2C(=O)c2c(NC(=O)N[NH+]4CC[NH+](C)CC4)cccc2-3)s1,
+[C][C][Branch1][C][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][NH1+1][C][C][C][C][Ring2][Ring1][N][Ring1][Branch1],CC(C)C1C2C(C(=O)N1Cc1ccc(Cl)cc1)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21,8.099999999999998,LVAIBFBNGXNDPW-UHFFFAOYSA-P,,,,CC(C)C1C2C(C(=O)N1Cc1ccc(Cl)cc1)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21,
+[O][=C][N][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][#Branch1],O=C1Nc2cncc(n2)OCCCCCOc2ccc(Cl)cc2N1,8.099999999999998,JRSWWYITYIOHOP-UHFFFAOYSA-N,,,CHEMBL223512,,
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring1][N][=O],Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O,8.099999999999998,ZWVLMQTXUWMUII-UHFFFAOYSA-N,,,CHEMBL459850,,168348.0
+[C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring1][#C],CC(CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCC[NH+]3CCCCC3)ccc12,8.099999999999998,FACGWONUFWMXPN-UHFFFAOYSA-O,,,,CC(CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCC[NH+]3CCCCC3)ccc12,
+[N][#C][C][C][=N][N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],N#Cc1cnn2c(Nc3ccccc3)nc(NCC3CCCCC3)nc12,8.099999999999998,NCVMTHVSAJMOPI-UHFFFAOYSA-N,24779675.0,"cid is 24779675,compound_name is 2-(Cyclohexylmethylamino)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile,cid_paras is 24779675,Molecular_Weight is 347.4,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 347.1858437,Monoisotopic_Mass is 347.1858437,Topological_Polar_Surface_Area is 90.9,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 491.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL438303,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][P],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,8.099999999999998,JEEOUWBWJFSMIP-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,
+[C][S][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(C=O)CC(=O)[O-],8.099999999999998,BCFOWLAMZHKKQT-UHFFFAOYSA-M,,,,CSCCC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(C=O)CC(=O)[O-],
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][Ring2][O][C][C][C][C][NH2+1][Ring1][=Branch2][=C][Ring2][Ring1][#C],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCC)CC[NH2+]2)c1,8.099999999999998,JWYOKBPWLVCFKU-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCC)CC[NH2+]2)c1,
+[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH2+1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2],CC(C)CNC(=O)C(C)[NH2+]CC(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1,8.099999999999998,FZTXBRKPIRTQCY-UHFFFAOYSA-O,,,,CC(C)CNC(=O)C(C)[NH2+]CC(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1,
+[C][C][C][NH1+1][C][C][C][Branch2][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][C][C][Ring2][Ring1][C],CCC[NH+]1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1,8.099999999999998,KXSIHXHEHABEJX-UHFFFAOYSA-O,,,,CCC[NH+]1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1,
+[O][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][=C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F],O=C(C[NH+]1CCC(NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F,8.099999999999998,IYGIXVNAMZPBDK-UHFFFAOYSA-O,,,,O=C(C[NH+]1CCC(NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][Ring1][Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][C][C],CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CC[N+](C)CC1)C2(C)C,8.099999999999998,JNIIRUYKWKEVIR-UHFFFAOYSA-N,,,,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CC[N+](C)CC1)C2(C)C,
+[C][C][Branch1][C][C][N][C][=C][C][=C][C][=N][N][Branch2][Ring1][#Branch2][C][=C][N][=C][C][Branch1][S][N][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)[O-])c4)n3)c2c1,8.099999999999998,BBYRUZKRFAIQSR-UHFFFAOYSA-M,,,,CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)[O-])c4)n3)c2c1,
+[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N],CCOc1ccc2nc(S(N)(=O)=O)sc2c1,8.099999999999998,OUZWUKMCLIBBOG-UHFFFAOYSA-N,3295.0,"This molecule is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, a diuretic and an antiglaucoma drug. It is a member of benzothiazoles and a sulfonamide., This molecule is a sulfonamide used as diuretic and in glaucoma. It inhibits carbonic anhydrase activity in proximal renal tubules to decrease reabsorption of water, sodium, potassium, bicarbonate. Its pharmacological activity thus confers the risk for hypokalemia., This molecule is a sulfonamide and carbonic anhydrase (CA) inhibitor with diuretic and anti-glaucoma activity. In the eye, ethoxzolamide inhibits CA, thereby decreasing the secretion of aqueous humor. This may relieve intraocular pressure. Also, this agent prevents reabsorption of bicarbonate and sodium in the proximal convoluted tubule thereby producing a mild diuresis.",CHEMBL18,,
+[C][N][C][=N][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][Ring1][C][NH3+1][=C][Ring1][P][Ring2][Ring1][Ring2],Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(C[NH3+])c21,8.099999999999998,YJLVMTVZVJSNHG-UHFFFAOYSA-O,,,,Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(C[NH3+])c21,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][C][Branch1][C][O][C][O][C][=C][Ring2][Ring1][Ring2],COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(O)CO)cc1,8.099999999999998,FAJZOFHZLDUFEM-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(O)CO)cc1,
+[C][O][C][=C][C][=N][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch2][C][=C][N][=C][C][Branch1][S][O][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][O][C],COc1cc2ncc3c(N)nc(-c4cncc(OCC([NH3+])Cc5ccccc5)c4)cc3c2cc1OC,8.099999999999998,XNXUJUXYVTYIGP-UHFFFAOYSA-O,,,,COc1cc2ncc3c(N)nc(-c4cncc(OCC([NH3+])Cc5ccccc5)c4)cc3c2cc1OC,
+[C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][=N],C=Cc1cc(N(C)C)nc(S(C)(=O)=O)n1,8.099999999999998,LWXYVFFCCMAZFC-UHFFFAOYSA-N,,,,C=Cc1cc(N(C)C)nc(S(C)(=O)=O)n1,
+[C][C][Branch1][C][C][C][C][Branch2][O][P][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CO)C(=O)[O-],8.099999999999998,NQSNGPBHIPKMKT-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(CO)C(=O)[O-],
+[O][=C][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=C][Ring1][S][C][S][C][C][Ring1][=Branch1],O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,8.099999999999998,KLGQSVMIPOVQAX-UHFFFAOYSA-N,135418940.0,"This molecule is a thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group. It has a role as a tankyrase inhibitor. It is a thiopyranopyrimidine and a member of (trifluoromethyl)benzenes.",CHEMBL1086580,,220900.0
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][P],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,8.099999999999998,JEEOUWBWJFSMIP-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,
+[N][C][=C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Branch2][F][=C][C][=N][Ring2][Ring1][S],Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1,8.099999999999998,VPOULRXFJKYXDN-UHFFFAOYSA-N,,,CHEMBL1097142,,219484.0
+[C][NH1+1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][Ring2][Ring1][Branch2],C[NH+](C)CCNC(=O)NCC1CCC2C(c3ccccc3)Nc3ccc(C(F)(F)F)cc3C2O1,8.099999999999998,MARIUIDCPUZLKZ-UHFFFAOYSA-O,,,,C[NH+](C)CCNC(=O)NCC1CCC2C(c3ccccc3)Nc3ccc(C(F)(F)F)cc3C2O1,
+[C][C][Branch2][Branch1][P][N][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Branch1][C][O][C][Branch1][C][N][=O][C][Ring2][Ring1][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring2][Ring2][#Branch1],CC1(NC(=O)NC(C(=O)N2CC3C(C2C(=O)NC(CC2CCC2)C(O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1,8.099999999999998,WDNKLUIQDGESNW-UHFFFAOYSA-N,,,,CC1(NC(=O)NC(C(=O)N2CC3C(C2C(=O)NC(CC2CCC2)C(O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1,
+[C][N+1][C][C][N][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring2][Branch2],C[N+]1CCN(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1,8.099999999999998,XLOUNELFCVKLGP-UHFFFAOYSA-O,,,,C[N+]1CCN(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1,
+[C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][=Branch1][Branch1][=C][Ring1][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][Branch1][C][O][C][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring2][Ring1][=C][Branch1][C][C][O][C][Branch1][C][C][=O],CC=C(C)C(=O)OC1CC2C(=C1C)C1OC(=O)C(C)(O)C1(O)C(OC(=O)CCCCCCCCCCC)CC2(C)OC(C)=O,8.099999999999998,PTOLDSROGFHZGU-UHFFFAOYSA-N,,,,CC=C(C)C(=O)OC1CC2C(=C1C)C1OC(=O)C(C)(O)C1(O)C(OC(=O)CCCCCCCCCCC)CC2(C)OC(C)=O,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][C],COc1ccc(S(=O)(=O)N(CCO)CC(=O)NO)cc1,8.099999999999998,IVGHGMHNUBCTDC-UHFFFAOYSA-N,,,CHEMBL1234724,,228944.0
+[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][=C][N][C][C][Branch1][=Branch1][C][NH2+1][C][Ring1][Ring2][C][Ring1][#Branch1][=N][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][N][=C][N][=C][Ring2][Ring1][=Branch1][Ring1][O],CSc1ccccc1Nc1nc(N2CC3(C[NH2+]C3)C2)nc2c(NCC3CC3)ncnc12,8.099999999999998,HWRXWXISYHCNJM-UHFFFAOYSA-O,,,,CSc1ccccc1Nc1nc(N2CC3(C[NH2+]C3)C2)nc2c(NCC3CC3)ncnc12,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Branch1][#Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring2][O][=O],CC(=O)NC1(CC(C)C)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O,8.099999999999998,JJJDOYFRIVNWHV-UHFFFAOYSA-O,,,,CC(=O)NC1(CC(C)C)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O,
+[C][C][=C][C][C][Branch1][#Branch2][C][C][=C][C][=N][C][Ring1][=Branch1][=O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=Ring2][Ring1][=C][C][=C][Ring2][Ring2][C][F],Cc1cc2c(C3C=CC=NC3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F,8.099999999999998,PFIGTGIYQZKCQC-UHFFFAOYSA-N,,,,Cc1cc2c(C3C=CC=NC3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F,
+[C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][N][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring1][=N],CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2CCc1ccc(-c2cccc(F)c2)cn1,8.099999999999998,BFVOYOQKAGJPMQ-UHFFFAOYSA-N,146029047.0,"cid is 146029047,compound_name is ethyl N-[(1R,3aR,4aR,6S,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)pyridin-2-yl]ethyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate,cid_paras is 146029047,Molecular_Weight is 494.6,XLogP3 is 5.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 494.25808576,Monoisotopic_Mass is 494.25808576,Topological_Polar_Surface_Area is 77.5,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 780.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 7,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2CCc1ccc(-c2cccc(F)c2)cn1,
+[NH3+1][C][C][Branch2][Ring2][Ring1][O][C][=C][N][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]CC(Oc1cnc(-c2ccoc2)c(-c2c[nH]c3ncccc23)c1)c1ccccc1,8.099999999999998,GQBPIQNQRCHGPJ-UHFFFAOYSA-O,,,,[NH3+]CC(Oc1cnc(-c2ccoc2)c(-c2c[nH]c3ncccc23)c1)c1ccccc1,
+[N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][NH1][C][=Ring1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl],NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(C(F)(F)F)ccc1Cl,8.099999999999998,CZUQYAXYBOEHCY-UHFFFAOYSA-N,,,CHEMBL3330125,,426940.0
+[C][C][C][NH1+1][Branch1][#Branch2][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][O][NH1][Ring1][S],CC1C[NH+](Cc2ncccn2)CC1c1nc(=O)c2cnn(C3CCOCC3)c2[nH]1,8.099999999999998,IWXUVYOOUMLUTQ-UHFFFAOYSA-O,,,,CC1C[NH+](Cc2ncccn2)CC1c1nc(=O)c2cnn(C3CCOCC3)c2[nH]1,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)[O-],8.099999999999998,FFEARJCKVFRZRR-UHFFFAOYSA-N,876.0,"This molecule is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It is functionally related to a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.",CHEMBL274119,,
+[C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][C][=C][Ring1][O][Cl][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][N][=C][Ring2][Ring1][Ring2][Ring2][Ring2][Branch1],CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21,8.099999999999998,DHUJCQOUWQMVCG-UHFFFAOYSA-O,,,,CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21,
+[C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][=Branch1][C][=NH2+1][N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1],CC(C)COc1ccc2c(c1)C1(COC(=[NH2+])N1)c1cc(-c3cncnc3)ccc1O2,8.099999999999998,JWSHQJYDXNPIKG-UHFFFAOYSA-O,,,,CC(C)COc1ccc2c(c1)C1(COC(=[NH2+])N1)c1cc(-c3cncnc3)ccc1O2,
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][O],Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1,8.099999999999998,GTZJATJFRQCZIY-UHFFFAOYSA-N,,,CHEMBL469792,,190666.0
+[C][O][C][=C][N][=C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][Ring1][S][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][N][C][Ring1][#Branch1][=O],COc1cnc(-c2cnc3ccccc3c2)nc1-c1cc2c([nH]1)CCNC2=O,8.099999999999998,CIUATZJWGJGLPW-UHFFFAOYSA-N,,,CHEMBL2203552,,368776.0
+[C][C][C][C][S][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=Ring1][#Branch2][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=Branch1][C][=O][O-1],CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],8.099999999999998,GZLUSHWHRPZJDJ-UHFFFAOYSA-M,,,,CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][Ring2][Ring1][=Branch1],COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1,8.099999999999998,WWKKOAKRYQQEBT-UHFFFAOYSA-N,,,CHEMBL2314698,,375041.0
+[C][NH1+1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][#C][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][Ring1][S][=C][Ring2][Ring1][#C],C[NH+](C)CCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC(CO)c4ccccc4)c23)c1,8.099999999999998,ASCVQXWPIHGQIB-UHFFFAOYSA-O,,,,C[NH+](C)CCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC(CO)c4ccccc4)c23)c1,
+[C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][Ring1][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][=C][NH1][C][=N][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2],Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1,8.099999999999998,IGXJXMLDIIGDNE-UHFFFAOYSA-N,,,CHEMBL3263640,,419717.0
+[C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][#C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],Cc1cccc(-c2nc(C(=O)[O-])c(-c3cccc(Cl)c3)n2-c2cc(Cl)ccc2C)c1,8.099999999999998,UYJZPBBJELZWKZ-UHFFFAOYSA-M,,,,Cc1cccc(-c2nc(C(=O)[O-])c(-c3cccc(Cl)c3)n2-c2cc(Cl)ccc2C)c1,
+[C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][C][C][Branch1][Branch1][C][C][C][NH3+1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=N],CCCn1cnc2c1CCC(CCC[NH3+])(C(=O)[O-])C2,8.099999999999998,DPDWQELEXVLQSO-UHFFFAOYSA-N,,,,CCCn1cnc2c1CCC(CCC[NH3+])(C(=O)[O-])C2,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O],O=C([O-])c1cc2c(-c3cccc4ccccc34)nccc2n1Cc1noc(-c2ccccc2)n1,8.099999999999998,BUVASZPZZZNEAY-UHFFFAOYSA-M,,,,O=C([O-])c1cc2c(-c3cccc4ccccc34)nccc2n1Cc1noc(-c2ccccc2)n1,
+[C][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=Branch1][C][=O][O-1],CC(C=CC=C(C)Cc1cccc2ccc(C)cc12)=CC(=O)[O-],8.099999999999998,KKKSGJQCQBYFEU-UHFFFAOYSA-M,,,,CC(C=CC=C(C)Cc1cccc2ccc(C)cc12)=CC(=O)[O-],
+[C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=N][N][Ring1][=N][C][=Ring1][S][C][=C][Ring2][Ring1][=Branch1],c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1,8.099999999999998,KOECVTWSFPGZJE-UHFFFAOYSA-N,,,CHEMBL3326742,,426370.0
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch2][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)C)C(C)O,8.099999999999998,YJGSLDOUGSRHEH-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)C)C(C)O,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][#Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)[O-])C(C)C)C(C)O,8.099999999999998,FVLXRRKKBUIKSU-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)[O-])C(C)C)C(C)O,
+[O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][N][Ring2][Ring1][=Branch2],O=C1NC(=O)C(CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1,8.099999999999998,LBVBVIKJOWWVJX-UHFFFAOYSA-N,,,,O=C1NC(=O)C(CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1,
+[O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1],O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,8.109999999999998,GZUITABIAKMVPG-UHFFFAOYSA-O,15940170.0,This molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3. It is a conjugate acid of a raloxifene.,,O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,
+[C][N][C][Branch2][Ring2][#C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring2],Cn1c(CCC(=O)Nc2ccc3ccn(CCC(CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21,8.109999999999998,MBHAURHGCAJBCN-UHFFFAOYSA-N,21733148.0,"cid is 21733148,compound_name is 1-[(2S)-1-hydroxy-4-[6-[3-(1-methylbenzimidazol-2-yl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide,cid_paras is 21733148,Molecular_Weight is 499.6,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 10,Exact_Mass is 499.23318781,Monoisotopic_Mass is 499.23318781,Topological_Polar_Surface_Area is 133,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 800.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cn1c(CCC(=O)Nc2ccc3ccn(CCC(CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,8.109999999999998,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[C][O][C][=C][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2C(=O)N(C)C3)n1,8.109999999999998,GZRMUGKELHVUJW-UHFFFAOYSA-O,,,,COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2C(=O)N(C)C3)n1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring2][O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][#C],COc1ccccc1Nc1ncc(Cl)c(Nc2ccc(N3CCC([NH+]4CCCCC4)CC3)c3c2C(=O)N(C)C3)n1,8.109999999999998,CXZCUCWQLXRDJA-UHFFFAOYSA-O,,,,COc1ccccc1Nc1ncc(Cl)c(Nc2ccc(N3CCC([NH+]4CCCCC4)CC3)c3c2C(=O)N(C)C3)n1,
+[NH3+1][C][Branch2][Ring1][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][Ring1][=C][C][=Branch1][C][=O][O-1],[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)C(O)C2O1)C(=O)[O-],8.109999999999998,NRTJEXLNSCGBJU-UHFFFAOYSA-M,,,,[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)C(O)C2O1)C(=O)[O-],
+[NH3+1][C][Branch2][Ring1][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][Ring1][=C][C][=Branch1][C][=O][O-1],[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)C(O)C2O1)C(=O)[O-],8.109999999999998,NRTJEXLNSCGBJU-UHFFFAOYSA-M,,,,[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)C(O)C2O1)C(=O)[O-],
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][N][Ring2][Ring1][C][C][C][C][C][C][Ring1][Branch1],Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1,8.109999999999998,FMETVQKSDIOGPX-UHFFFAOYSA-N,6603792.0,"This molecule is a member of the class of pyrrolopyrimidines that is 7H-pyrrolo[2,3-d]pyrimidine substituted by amino, 4-phenoxyphenyl, and cyclopentyl groups at positions 4, 5 and 7, respectively. It is a potent inhibitor of Lck that inhibits Lck (64-509) and LckCD isoforms (IC50 of less than 1 and 2 nM, respectively). It has a role as a geroprotector and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a primary amino compound, a pyrrolopyrimidine, an aromatic amine, an aromatic ether and a member of cyclopentanes.",CHEMBL47940,,22873.0
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][NH2+1][C][C][Branch2][Ring1][O][N+1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][Branch1][C][C][C][C][Ring2][Ring1][=Branch1],CC(C)CCNC(=O)C1C[NH2+]CC([N+]2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1,8.109999999999998,JPRCXSUFACJGOP-UHFFFAOYSA-O,,,,CC(C)CCNC(=O)C1C[NH2+]CC([N+]2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1,
+[O][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2,8.109999999999998,ZDINVWCJHPMIKS-UHFFFAOYSA-N,,,CHEMBL1738733,,322878.0
+[C][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch2][Branch1][C][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Ring2][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C],CCCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2ccncc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccc(CCC)cc1)C(C)C,8.109999999999998,FNFONWFTSPAAGA-UHFFFAOYSA-O,,,,CCCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2ccncc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccc(CCC)cc1)C(C)C,
+[C][N][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][Branch1][P][N][C][C][NH1+1][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][C][Ring1][#Branch2][C][=C][Ring1][S][C][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CNC(=O)OC1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2C1NC(=O)c1ccc(F)cc1,8.109999999999998,NDEBZCZEAVMSQF-UHFFFAOYSA-O,,,,CNC(=O)OC1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2C1NC(=O)c1ccc(F)cc1,
+[C][=C][N][C][=C][Branch1][=C][C][C][=C][C][=C][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][N][=N][Ring2][Ring1][#C],c1cn2cc(-c3ccc4c[nH]nc4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1,8.109999999999998,XSMSNFMDVXXHGJ-UHFFFAOYSA-N,59473233.0,"This molecule has been used in trials studying the treatment of Oncology, Follicular Lymphoma, B-cell Malignancies, Mantle Cell Lymphoma, and Non-Hodgkin Lymphoma, among others.",CHEMBL3265032,,
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1],Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,8.109999999999998,PHXJVRSECIGDHY-UHFFFAOYSA-P,,,,Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1],Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,8.109999999999998,PHXJVRSECIGDHY-UHFFFAOYSA-P,,,,Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,
+[N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][#Branch1][C][Branch1][Ring1][C][O][C][C][N][C][=C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=C],NC(=O)c1cn(C(CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1,8.12,KCCUBLLGAMGDJL-UHFFFAOYSA-N,,,,NC(=O)c1cn(C(CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1,
+[C][C][Branch1][C][C][C][Branch2][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][O-1],CC(C)C(NS(=O)(=O)c1ccc2c(c1)sc1ccccc12)C(=O)[O-],8.12,RZWYSEXQXOXWKA-UHFFFAOYSA-M,,,,CC(C)C(NS(=O)(=O)c1ccc2c(c1)sc1ccccc12)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2],COc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1,8.12,FHKZHOZHULTQJI-UHFFFAOYSA-N,44468395.0,"This molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a Hsp90 inhibitor. It is a member of thiadiazoles, a member of resorcinols, a member of monochlorobenzenes and a monomethoxybenzene.",CHEMBL454733,,189555.0
+[C][C][C][Branch1][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)O,8.12,NKKUXLIUINLEPQ-UHFFFAOYSA-P,,,,CCC(C)C([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)O,
+[N][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][Ring1][P][C][C][C][C][NH2+1][C][C][Ring1][=Branch1],Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC1CC[NH2+]CC1,8.12,CMCWMODUNMLBRJ-UHFFFAOYSA-O,,,,Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC1CC[NH2+]CC1,
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][NH1+1][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][O][C][C][Ring1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][N],O=C(c1ccc(F)cc1)C1CC[NH+](CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1,8.12,SUKHPNUTRMBUST-UHFFFAOYSA-O,,,,O=C(c1ccc(F)cc1)C1CC[NH+](CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1,
+[C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(=O)NCCOc1ccccc1NC(=O)NCCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],8.12,CRUKQOKBAZCGKG-UHFFFAOYSA-K,,,,CC(=O)NCCOc1ccccc1NC(=O)NCCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],
+[C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],C[NH+]1CCCC1c1cccnc1,8.13,SNICXCGAKADSCV-UHFFFAOYSA-O,20242060.0,"cid is 20242060,compound_name is Hydron;3-(1-methylpyrrolidin-2-yl)pyridine,cid_paras is 20242060.0,Molecular_Weight is 163.24,Hydrogen_Bond_Donor_Count is 1.0,Hydrogen_Bond_Acceptor_Count is 2.0,Rotatable_Bond_Count is 1.0,Exact_Mass is 163.123523487,Monoisotopic_Mass is 163.123523487,Topological_Polar_Surface_Area is 16.1,""Unit"":""Ų"",Heavy_Atom_Count is 12.0,Formal_Charge is 1.0,Complexity is 147.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 2.0,Compound_Is_Canonicalized is Yes",,C[NH+]1CCCC1c1cccnc1,
+[N][C][=Branch1][C][=O][C][C][C][C][C][C][S][C][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][Ring2][Ring1][=N],NC(=O)CC1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21,8.13,ITADELAVAWJACR-UHFFFAOYSA-N,,,CHEMBL460899,,171997.0
+[C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Branch1][C][C][O],Cc1ccsc1CNC(=O)C(CCc1ccccc1)NC(=O)C(NC(=O)c1ccc(OCc2ccccc2)cc1)C(C)O,8.13,ARBUDFCHDYTBDG-UHFFFAOYSA-N,,,,Cc1ccsc1CNC(=O)C(CCc1ccccc1)NC(=O)C(NC(=O)c1ccc(OCc2ccccc2)cc1)C(C)O,
+[C][N+1][C][C][C][N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][S][C][=Ring2][Ring1][O][C][Ring2][Ring1][#C],C[N+]1CCc2nc(C(=O)Nc3ccccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,8.13,VRJBRLMQJQREDI-UHFFFAOYSA-N,,,,C[N+]1CCc2nc(C(=O)Nc3ccccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1,
+[N][#C][C][=C][Branch1][C][O][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=N][=C][Branch1][C][Cl][S][C][=Ring2][Ring1][Ring1][NH1][C][Ring2][Ring1][Branch2][=O],N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)c(Cl)sc2[nH]c1=O,8.13,JGMADXMPAZATOC-UHFFFAOYSA-N,,,CHEMBL3957427,,565299.0
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=N][C][N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][S][Ring2][Ring2][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring2][O],COC(=O)c1ccc(CN2C(COc3ccccc3)C(O)C(O)C(COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1,8.14,ZMJUWFXCWLDAKQ-UHFFFAOYSA-N,,,,COC(=O)c1ccc(CN2C(COc3ccccc3)C(O)C(O)C(COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1,
+[C][=C][C][=C][Branch2][Ring2][P][C][C][C][N][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=N][Ring2][Ring1][=Branch1][C][C][NH2+1][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring1],c1ccc(CC2CN(c3cc(-c4ccncc4)c(-c4ccc5ccccc5c4)nn3)CC[NH2+]2)cc1,8.14,WFSFNKVFXLIZIY-UHFFFAOYSA-O,,,,c1ccc(CC2CN(c3cc(-c4ccncc4)c(-c4ccc5ccccc5c4)nn3)CC[NH2+]2)cc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][#Branch1][C][=Branch1][C][=O][N][NH3+1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][Ring1],NS(=O)(=O)c1ccc2[nH]c(C(=O)N[NH3+])c(-c3ccccc3)c2c1,8.14,PPDLAUCFAOODER-UHFFFAOYSA-O,,,,NS(=O)(=O)c1ccc2[nH]c(C(=O)N[NH3+])c(-c3ccccc3)c2c1,
+[O][=C][Branch2][Branch1][Ring1][C][C][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][N][O],O=C(CC(Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)NC1c2ccccc2CC1O)NO,8.14,MJTVUROZTDIMFT-UHFFFAOYSA-N,,,,O=C(CC(Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)NC1c2ccccc2CC1O)NO,
+[C][C][C][C][NH1][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][N+1][=Ring1][P][Ring1][=N],CCCc1[nH]c(C)c2c(C)nc3ccc(OC)nc3[n+]12,8.14,YNADXFWEXJTQSZ-UHFFFAOYSA-O,,,,CCCc1[nH]c(C)c2c(C)nc3ccc(OC)nc3[n+]12,
+[C][C][Branch1][C][C][C][N+1][C][Branch2][Ring1][Branch2][C][S][C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][=C][S][C][=Ring2][Ring1][=Branch1][N][Ring2][Ring1][#Branch2],CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1,8.14,OOSUDWRRWZVFEB-UHFFFAOYSA-O,,,,CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1,
+[C][C][Branch1][C][C][C][N+1][C][Branch2][Ring1][Branch2][C][S][C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][=C][S][C][=Ring2][Ring1][=Branch1][N][Ring2][Ring1][#Branch2],CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1,8.14,OOSUDWRRWZVFEB-UHFFFAOYSA-O,,,,CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P],NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)F)cc1,8.14,XRWFNUPDTKOWTL-UHFFFAOYSA-N,,,CHEMBL75113,,
+[C][C][C][C][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CCCCCCCOC1OC(CO)C(O)C(O)C1O,8.14,NIDYWHLDTIVRJT-UHFFFAOYSA-N,,,,CCCCCCCOC1OC(CO)C(O)C(O)C1O,
+[C][C][C][Branch1][Ring1][C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][N][C][Ring2][Ring1][Ring2][=C][Branch1][C][Cl][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][C][Ring1][N][=O],CCC1(CC)CC(C(=O)NCc2ccc(C(N)=[NH2+])cc2)n2c1c(Cl)nc(NC1CCC1)c2=O,8.14,PSBXYQNRXKCBMB-UHFFFAOYSA-O,,,,CCC1(CC)CC(C(=O)NCc2ccc(C(N)=[NH2+])cc2)n2c1c(Cl)nc(NC1CCC1)c2=O,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=N][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][Ring1][N][=Ring1][Branch2][C][C][Ring2][Ring1][C],CS(=O)(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1,8.14,BKOWIHMCGFRARN-UHFFFAOYSA-N,,,CHEMBL2338810,,381399.0
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][=C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4,8.15,OOGFARLILYPNCI-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)C1CCCCC1,8.15,PANCOFAQARSQHI-UHFFFAOYSA-N,,,,CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)C1CCCCC1,
+[C][C][C][C][C][Branch1][Branch2][C][N][Branch1][C][O][C][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],CCCCC(CN(O)C=O)C(=O)NC(C(=O)N(C)C)C(C)(C)C,8.15,AVDLWYHBABSSHC-UHFFFAOYSA-N,,,,CCCCC(CN(O)C=O)C(=O)NC(C(=O)N(C)C)C(C)(C)C,
+[C][C][Branch1][S][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][Cl][=N][Ring1][Branch2][C][=C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2],CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1,8.15,ATCRIOJPQXDFNY-UHFFFAOYSA-N,,,CHEMBL280752,,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][#N][=C][Ring2][Ring1][Ring1],Cc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1,8.15,SWGDXLAZBZDUBR-UHFFFAOYSA-N,,,CHEMBL299001,,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],CSCCC([NH3+])C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,8.15,PBPVXRRYIIRSNJ-UHFFFAOYSA-O,,,,CSCCC([NH3+])C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[C][C][C][N][C][Branch1][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2],CCCn1c(C2CC[NH+](C)CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CC2)n1,8.15,XCTKFTOEAKJMII-UHFFFAOYSA-O,,,,CCCn1c(C2CC[NH+](C)CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CC2)n1,
+[C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=N],COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)C3C=NN(C(C)(C)C)C3=O)c2C)cc1,8.15,ALPNELOEPSPZOZ-UHFFFAOYSA-N,23586068.0,"cid is 23586068,compound_name is 2-tert-butyl-4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-4H-pyrazol-3-one,cid_paras is 23586068,Molecular_Weight is 442.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 442.15624311,Monoisotopic_Mass is 442.15624311,Topological_Polar_Surface_Area is 102,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 818.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)C3C=NN(C(C)(C)C)C3=O)c2C)cc1,
+[C][=C][Branch1][C][C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],8.15,VLSMHEGGTFMBBZ-UHFFFAOYSA-M,,,,C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[C][NH1+1][C][C][NH1+1][Branch2][Ring2][=Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][Ring1][C][=N][=N][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][P],C[NH+]1CC[NH+](CCCOc2ccccc2Nc2nc(C=N)nc3c2ncn3C2CCCC2)CC1,8.15,YJKZKWCCLXCMNA-UHFFFAOYSA-P,,,,C[NH+]1CC[NH+](CCCOc2ccccc2Nc2nc(C=N)nc3c2ncn3C2CCCC2)CC1,
+[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],O=C(NC1c2ccccc2CC1O)C(OCc1cccc(F)c1)C(O)C(O)C(OCc1cccc(F)c1)C(=O)NC1c2ccccc2CC1O,8.15,FSNSRNCFARXZOP-UHFFFAOYSA-N,,,,O=C(NC1c2ccccc2CC1O)C(OCc1cccc(F)c1)C(O)C(O)C(OCc1cccc(F)c1)C(=O)NC1c2ccccc2CC1O,
+[C][O][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][=C][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring2][Ring1][=Branch1][O],COc1cc(-c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)ccc1O,8.15,AYSXURJZVXBSRV-UHFFFAOYSA-N,,,,COc1cc(-c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)ccc1O,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C(N3CC[NH2+]CC3)=Cc3cccnc32)CC1,8.15,ZMGCFGGMTCMSDP-UHFFFAOYSA-O,,,,CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C(N3CC[NH2+]CC3)=Cc3cccnc32)CC1,
+[N][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring1][#C][C][C][C][NH1][N][=C][C][=Ring1][Branch1][Ring1][=Branch2],NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1[nH]ncc1-2,8.15,MGCAXDANYPKQKY-UHFFFAOYSA-N,,,CHEMBL361862,,106448.0
+[N][C][=Branch1][C][=NH2+1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][O],NC(=[NH2+])NCc1ccccc1CCCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NO,8.15,DPKFTMHWVJEOMW-UHFFFAOYSA-P,,,,NC(=[NH2+])NCc1ccccc1CCCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NO,
+[C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][C][Branch1][C][C][N][Ring1][P][C][Ring2][Ring1][Branch1][=O],CC(O)C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O,8.15,XHYRGMBYIAGOEE-UHFFFAOYSA-N,,,,CC(O)C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][=Branch1][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring2][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)C(NC(=O)CNC(=O)C(O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1,8.15,CDCRRDMWRFEVEA-UHFFFAOYSA-N,23586159.0,"cid is 23586159,compound_name is tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S,3R)-1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate,cid_paras is 23586159,Molecular_Weight is 726.9,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 16,Exact_Mass is 726.43161283,Monoisotopic_Mass is 726.43161283,Topological_Polar_Surface_Area is 187,""Unit"":""Ų"",Heavy_Atom_Count is 52,Formal_Charge is 0,Complexity is 1360.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 7,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CN(C)C(=O)C(NC(=O)CNC(=O)C(O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1,
+[C][C][=C][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][C][C][Branch2][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Branch2][Ring1][#Branch2][C][C][C][C][Branch1][P][C][C][C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][C][C][O][O][Ring1][S][C][C][C][Ring2][Ring1][Branch1][C][O][Ring2][Ring2][N],CC=CC(=O)CC1CCC(C)C(CC(=O)NCC(O)C(C)C(=O)NCCCC2OC3(CCCC(CCC(C)C=C(C)C(C)O)O3)CCC2C)O1,8.15,HXZRMADPDYFMEB-UHFFFAOYSA-N,,,,CC=CC(=O)CC1CCC(C)C(CC(=O)NCC(O)C(C)C(=O)NCCCC2OC3(CCCC(CCC(C)C=C(C)C(C)O)O3)CCC2C)O1,
+[O][C][C][=C][C][Branch2][Ring1][Branch1][NH2+1][C][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],OCC1=CC([NH2+]C2CC(CO)C(O)C(O)C2O)C(O)C(O)C1O,8.15,YCJYNBLLJHFIIW-UHFFFAOYSA-O,72199331.0,This molecule is an organic cation resulting from the protonation of the amino group of validoxylamine A; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a validoxylamine A.,,OCC1=CC([NH2+]C2CC(CO)C(O)C(O)C2O)C(O)C(O)C1O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C],NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,8.15,HMHVCUVYZFYAJI-UHFFFAOYSA-N,5356.0,This molecule is an organic molecular entity.,CHEMBL328560,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][Branch2][C][N][N][=C][Branch1][Branch1][C][#C][C][O][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][=C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch2][=O],Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)nc2cccc(C)c2c1=O,8.15,GJBJSDBBRWPDBE-UHFFFAOYSA-N,,,CHEMBL1213116,,226768.0
+[N][C][=Branch1][C][=O][N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][Ring1][=Branch1],NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CCC[NH2+]C1,8.15,UXZRCIBKIDILEF-UHFFFAOYSA-O,,,,NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CCC[NH2+]C1,
+[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][Cl],COc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl,8.15,URQYPXQXSVUVRG-UHFFFAOYSA-N,,,CHEMBL207994,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccccc1)C(=O)[O-],8.15,VGGGPCQERPFHOB-UHFFFAOYSA-N,3238.0,This molecule is a peptide.,CHEMBL1161364,,
+[C][C][C][N][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][=N][N][C][=N][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][C][Branch1][C][C][NH2+1][Ring2][Ring2][Branch1],CC1CN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC(C)[NH2+]1,8.15,AHBSXTVFKVCNCE-UHFFFAOYSA-O,,,,CC1CN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC(C)[NH2+]1,
+[NH3+1][C][C][C][=C][N][=C][NH1][Ring1][Branch1],[NH3+]CCc1cnc[nH]1,8.15,NTYJJOPFIAHURM-UHFFFAOYSA-O,25201573.0,This molecule is an ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a histamine.,,[NH3+]CCc1cnc[nH]1,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][N][=C][Ring2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][S][Ring1][=Branch2],Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc2n2c3ccccc3nc12,8.15,BHJJWVDKNXABFS-UHFFFAOYSA-O,,,,Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc2n2c3ccccc3nc12,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C],NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1,8.15,PWDGTQXZLNDOKS-UHFFFAOYSA-N,,,CHEMBL73962,,
+[C][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][O][C][Branch1][#Branch2][C][NH1+1][Branch1][C][C][C][C][O][NH3+1][C][Branch1][C][O][C][Ring1][=N][O],Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCO[NH3+])C(O)C1O,8.15,AFZRGUILCLRNJP-UHFFFAOYSA-O,,,,Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCO[NH3+])C(O)C1O,
+[C][C][=Branch1][C][=O][N][C][=N][C][Branch1][#C][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=N][Ring1][Branch2][NH1][Ring2][Ring1][#Branch1],CC(=O)Nc1nc(-c2ccc3nccnc3c2)c(-c2ccc(F)c(C)n2)[nH]1,8.15,TYPILNNEZPSNTI-UHFFFAOYSA-N,,,CHEMBL519939,,
+[C][C][C][=C][C][Branch2][Branch1][C][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][O][=C][Branch2][Ring1][Branch1][C][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch2][=C][C][Branch1][Ring1][C][C][=N][Ring2][Ring2][Ring1],CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,8.15,SLVAPEZTBDBAPI-UHFFFAOYSA-N,54708673.0,"This molecule has been used in trials studying the treatment of Hepatitis, Hepatitis C, and Chronic Hepatitis C.",CHEMBL490671,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch1][N][N][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring2][Ring1][#Branch1][=O],Cn1c(=O)cc(N2CCCC([NH3+])C2)n(Cc2ccccc2C#N)c1=O,8.15,ZSBOMTDTBDDKMP-UHFFFAOYSA-O,26322458.0,This molecule is an organic cation obtained by protonation of the primary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.,,Cn1c(=O)cc(N2CCCC([NH3+])C2)n(Cc2ccccc2C#N)c1=O,
+[C][C][Branch1][C][C][C][N][=C][C][Branch1][C][O][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][#Branch2][C][Ring2][Ring1][#C],CC1(C)CN=C2C(O)c3cc(S(=O)(=O)N4CCCC4COc4ccccc4)ccc3N2C1,8.15,RPXBZVLBDLIKLZ-UHFFFAOYSA-N,,,,CC1(C)CN=C2C(O)c3cc(S(=O)(=O)N4CCCC4COc4ccccc4)ccc3N2C1,
+[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1,8.15,GDHXZIQAOUBZCC-UHFFFAOYSA-N,3530525.0,"CID is 3530525,compound_name is N-(3,3-diphenylpropyl)pyridine-3-carboxamide,cid_paras is 3530525,Molecular_Weight is 316.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 6,Exact_Mass is 316.157563266,Monoisotopic_Mass is 316.157563266,Topological_Polar_Surface_Area is 42,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 354.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL560537,,196524.0
+[C][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=C][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P],Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1,8.15,PFHKAGAZRDERTK-UHFFFAOYSA-N,,,,Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1,
+[C][O][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][N][Ring1][Branch2][C][C][C][Ring1][=C],COc1ccc(N2CC[NH+](C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2,8.15,SWTRIZHCIUWGAU-UHFFFAOYSA-O,,,,COc1ccc(N2CC[NH+](C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2,
+[C][=C][C][Branch2][Ring1][#C][C][=C][C][=N][C][=C][C][=C][Branch1][=C][C][=C][N][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][Ring1][#C][=C][C][=N][Ring2][Ring1][=Branch2],c1cc(-c2ccnc3ccc(-c4cnc5[nH]ncc5c4)cc23)ccn1,8.15,PYHJWHYHRSDRDJ-UHFFFAOYSA-N,46174165.0,"CID is 46174165,compound_name is 6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinoline,cid_paras is 46174165,Molecular_Weight is 323.3,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 323.11709544,Monoisotopic_Mass is 323.11709544,Topological_Polar_Surface_Area is 67.4,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 451.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1234114,,
+[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][N][=C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][=C][C][=C][N][Ring1][Branch1][N][=Ring2][Ring1][C],O=C(c1ccc(F)nc1)N1CCCC1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1,8.15,XXGADWBTSMHVDF-UHFFFAOYSA-N,,,,O=C(c1ccc(F)nc1)N1CCCC1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1,
+[C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][S][Ring1][=Branch2][=N][C][Branch1][=Branch2][N][C][C][NH1+1][Branch1][C][C][C][=N][Ring2][Ring1][Branch1],CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCC[NH+](C)C)n1,8.15,JQWPDTBHOVYRPB-UHFFFAOYSA-O,,,,CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCC[NH+](C)C)n1,
+[C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][N][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][N][C][Branch1][C][C][C],Cc1nc(N)nc2c1nc(-c1cn[nH]c1)c(=O)n2C(C)C,8.15,YIFGKPFEGAUADP-UHFFFAOYSA-N,,,CHEMBL1234917,,228956.0
+[N][C][N][=C][Branch2][Ring1][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][C][=C][Ring1][N][N][=Ring2][Ring1][S],Nc1nc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)c2cn(C(=O)NC3CCC3)cc2n1,8.15,IQHGMFKIKSSEIL-UHFFFAOYSA-N,,,,Nc1nc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)c2cn(C(=O)NC3CCC3)cc2n1,
+[N][#C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Ring2][C][=N][C][=N][NH1][Ring1][Branch1],N#Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1,8.15,WNRCGOJLZOLSJN-UHFFFAOYSA-N,,,CHEMBL1682015,,320191.0
+[C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Branch1][=N][C][=N][NH1][C][C][=C][S][C][Ring1][Branch2][=Ring1][Branch1][NH1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],CCC(O)(CC)c1ccc2c(-c3ccc(OC)cc3)c(-c3n[nH]c4ccsc34)[nH]c2c1,8.15,LXMWGYNOGUKODT-UHFFFAOYSA-N,,,CHEMBL2017555,,349484.0
+[O][=C][NH1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][O][N][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][=C][Cl][=N][C][=C][Ring2][Ring1][Branch1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2],O=c1[nH]c(-c2ccc(NCC3CC[NH2+]CC3)cc2Cl)nc2c1oc1ccc(Br)cc12,8.15,RUIXFIILMZVAAF-UHFFFAOYSA-O,,,,O=c1[nH]c(-c2ccc(NCC3CC[NH2+]CC3)cc2Cl)nc2c1oc1ccc(Br)cc12,
+[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][#Branch2][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][C][Branch1][P][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][=C][Ring1][S][=N][C][=C][Ring2][Ring1][#Branch1][C][#N][S][Ring2][Ring1][#C],CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1,8.15,DZHBFQMOLIUZMP-UHFFFAOYSA-N,,,CHEMBL2348651,,382231.0
+[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][=C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring2][C][#N][S][Ring2][Ring1][N],CNc1nc(C)c(-c2nc(Nc3cccc(N4CCC[NH2+]CC4)c3)ncc2C#N)s1,8.15,BKOYUSKBPMSUBK-UHFFFAOYSA-O,,,,CNc1nc(C)c(-c2nc(Nc3cccc(N4CCC[NH2+]CC4)c3)ncc2C#N)s1,
+[N][#C][C][Branch2][Branch1][#Branch2][C][=C][C][=C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][O][O][C][=C][C][=C][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][C][Ring1][O][=N][Ring1][#C][=C][C][=C][Ring2][Ring1][=Branch1][F][=C][Ring2][Ring1][S][Cl][C][C][Ring2][Ring2][Ring2],N#CC1(c2cccc(C(=O)Nc3cc(Oc4ccc5nc(NC(=O)C6CC6)sc5n4)ccc3F)c2Cl)CC1,8.15,MDPMAXSABUPRJI-UHFFFAOYSA-N,,,CHEMBL2063743,,356267.0
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][C][=C][C][=C][N][=C][Branch1][=Branch1][N][C][C][C][O][N][=C][Ring1][O][N][Branch1][C][C][C][Ring1][S][=O][=C][Ring2][Ring1][Branch2][F],CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCO)nc3n(C)c2=O)c1F,8.15,HCWAUGCXCGOSNN-UHFFFAOYSA-N,,,CHEMBL2023498,,350934.0
+[C][C][C][C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=C][Branch1][O][C][#C][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][O][C][=Branch1][C][=O][O-1][NH1+1][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch2],CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])[NH+](C)C)CC1,8.15,LATMUSXHHVOIII-UHFFFAOYSA-N,,,,CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])[NH+](C)C)CC1,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][Branch1][C][O][NH2+1][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)[NH2+]C4,8.15,IPQSAPOPJTXJFN-UHFFFAOYSA-P,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)[NH2+]C4,
+[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=S][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P][N][C][C][C][C][C][Ring1][=Branch1],O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1,8.15,NIADLWNDYLCGNO-UHFFFAOYSA-N,,,CHEMBL1586371,,308459.0
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][S][C][=Branch1][C][=O][O-1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=N][C][=C][C][Ring1][#Branch1][=C][Ring1][O][=N][Ring2][Ring2][#Branch1],COc1ccc(-c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3c(N)nccc3c2)n1,8.15,GCBXPOHPNDVIFD-UHFFFAOYSA-M,,,,COc1ccc(-c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3c(N)nccc3c2)n1,
+[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][=C][Ring1][Ring1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][N],Cc1ccc(C(=O)NC2C=C2)cc1NC(=O)c1cnc(-c2ccccc2Cl)s1,8.15,FWJVDSTZOMOVGZ-UHFFFAOYSA-N,,,,Cc1ccc(C(=O)NC2C=C2)cc1NC(=O)c1cnc(-c2ccccc2Cl)s1,
+[N][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P],N#CCOC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1,8.15,VHZDBQAQWIEXCK-UHFFFAOYSA-N,,,CHEMBL2431803,,393749.0
+[N][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,8.15,VSPFURGQAYMVAN-UHFFFAOYSA-O,,,,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,
+[N][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,8.15,VSPFURGQAYMVAN-UHFFFAOYSA-O,,,,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,
+[N][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2],Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,8.15,VSPFURGQAYMVAN-UHFFFAOYSA-O,,,,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1,
+[C][NH1+1][Branch1][C][C][C][C][C][N][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=N][O][C][Branch1][C][F][F][C][Ring2][Ring2][#Branch1],C[NH+](C)C1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1,8.15,GMYAFDWQODYJNI-UHFFFAOYSA-O,,,,C[NH+](C)C1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1,
+[C][C][C][O][C][C][NH1+1][Ring1][=Branch1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][N][Ring1][=C][C][=C][C][=C][Branch1][S][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N],CC1COCC[NH+]1CC1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1,8.15,OJTJLEFGCNYTBQ-UHFFFAOYSA-O,,,,CC1COCC[NH+]1CC1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1,
+[C][NH1+1][Branch1][C][C][C][C][N][C][=C][C][=N+1][NH1][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][#Branch2][=N][Ring1][=C],C[NH+](C)CCNc1cc[n+]2[nH]cc(-c3cn[nH]c3)c2n1,8.15,NWLNRACBXPIOCS-UHFFFAOYSA-P,,,,C[NH+](C)CCNc1cc[n+]2[nH]cc(-c3cn[nH]c3)c2n1,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][=N][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][C][=C][C][C][C][C][Branch1][C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][Ring2][#Branch1][=C][=O][C][Branch1][C][C][O],CC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCCCCC=CCCCC(C)(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)[O-])NC(=O)C(CC2CCC2)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(=O)[O-])NC1=O)C(C)O,8.15,DQIDCURUXOJVLF-UHFFFAOYSA-L,,,,CC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCCCCC=CCCCC(C)(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)[O-])NC(=O)C(CC2CCC2)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(=O)[O-])NC1=O)C(C)O,
+[C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=C][Ring1][#Branch2][C][Branch1][C][N][=O][C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1,8.15,XZLFLNWUBLMFQW-UHFFFAOYSA-N,,,CHEMBL3109011,,400750.0
+[C][C][Branch1][C][O][Branch2][Branch1][Ring1][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F],CC(O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)nc2Nc2ccccc2)nc1)C(F)(F)F,8.15,LJCXNEAHAINFGA-UHFFFAOYSA-N,,,CHEMBL3578087,,442189.0
+[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1+1][=C][N][Ring1][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],O=c1cc(N2CCOCC2)[nH+]c2n1CCC(C(F)(F)F)N2c1cc(F)cc(F)c1,8.15,XTBZCKNQFVGNFT-UHFFFAOYSA-O,,,,O=c1cc(N2CCOCC2)[nH+]c2n1CCC(C(F)(F)F)N2c1cc(F)cc(F)c1,
+[C][C][Branch1][C][C][O][C][C][N][C][=NH1+1][C][=Branch1][=Branch2][=N+1][C][C][O][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=N][C][C][C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F],CC(C)OCCN1C2=[NH+]C(=[N+]3CCOCC3)CC(=O)N2CCC1C(F)(F)F,8.15,LOSAZLRCMXUTLL-UHFFFAOYSA-O,,,,CC(C)OCCN1C2=[NH+]C(=[N+]3CCOCC3)CC(=O)N2CCC1C(F)(F)F,
+[C][C][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-],8.16,OIDMNXKQVHXWLV-UHFFFAOYSA-L,,,,CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-],
+[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C],CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCC,8.16,MPKIDHIOYNMFES-UHFFFAOYSA-N,2826714.0,"This molecule is a glycophytoceramide comprising (2S,3S,4R)-2-aminononane-1,3,4-triol having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. It has a role as an epitope. It is functionally related to an alpha-D-galactose.",,CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCC,
+[O][=C][Branch2][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring2][Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][C][C][=C][N][Branch1][#Branch1][C][C][O][C][C][O][C][Ring1][#C][=Ring1][O][C][=C][Ring2][Ring1][=Branch1][Cl][=C][Ring2][Ring1][=C][N][C][C][C][C][C][C][Ring1][=Branch1],O=C(Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1)NC1CCCCC1,8.16,WDGCQQKABPWBPZ-UHFFFAOYSA-N,,,CHEMBL2322330,,376133.0
+[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch2][Ring1][O][C][=C][C][=Branch1][C][=O][N][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Branch1][C][C][C][=C][Ring2][Ring1][P][O][C],COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2[NH2+]Cc3ccccc3C2CC(C)C)c1OC,8.16,AHXGKQPOUPDRBD-UHFFFAOYSA-O,,,,COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2[NH2+]Cc3ccccc3C2CC(C)C)c1OC,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][NH2+1][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],COC(=O)c1ccc(NC(=O)NCC2CCC(C(=O)N3CCCC3C=N)[NH2+]2)cc1,8.17,SYNLLQGZHQAKSK-UHFFFAOYSA-O,,,,COC(=O)c1ccc(NC(=O)NCC2CCC(C(=O)N3CCCC3C=N)[NH2+]2)cc1,
+[NH3+1][C][C][N][C][=Branch1][N][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],[NH3+]C1Cn2c(nc3cnccc32)CC1c1cc(F)c(F)cc1F,8.17,SOSYXEPELJIJHZ-UHFFFAOYSA-O,,,,[NH3+]C1Cn2c(nc3cnccc32)CC1c1cc(F)c(F)cc1F,
+[C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][Branch1][C][C][C],CCC(O)CC(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C,8.17,GZPUAIGDRQNUOT-UHFFFAOYSA-N,,,,CCC(O)CC(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][Branch1][C][NH3+1][C][Branch1][=N][N][C][C][Branch1][Ring1][C][F][C][C][Ring1][#Branch1][=O][C][NH1+1][Ring1][#C][C][C][Ring2][Ring1][#Branch1],COc1cc2c(cc1OC)C1CC([NH3+])C(N3CC(CF)CC3=O)C[NH+]1CC2,8.17,GUYMHFIHHOEFOA-UHFFFAOYSA-P,,,,COc1cc2c(cc1OC)C1CC([NH3+])C(N3CC(CF)CC3=O)C[NH+]1CC2,
+[C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CCCCCCNC(=O)c1ccc(S(N)(=O)=O)cc1,8.17,KLHBIQFDNTURJX-UHFFFAOYSA-N,11778627.0,"CID is 11778627,compound_name is N-Hexyl-4-Sulfamoylbenzamide,cid_paras is 11778627,Molecular_Weight is 284.38,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 284.11946368,Monoisotopic_Mass is 284.11946368,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 368.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL72963,,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring2][#Branch2][C][C][=C][C][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],CC(C)CC(=O)CCC(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,8.17,FCQVIJBYRHIDPN-UHFFFAOYSA-O,,,,CC(C)CC(=O)CCC(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,
+[C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][C][=C][Ring1][=C][N][C][=N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring1][P][=O],Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O,8.17,SWLHHASUIJPBPZ-UHFFFAOYSA-O,,,,Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O,
+[C][C][C][C][N][Branch2][Branch1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring2][Branch2],CC1CCN(C(=O)C(CC(=O)NCC2CCCN(C(N)=[NH2+])C2)NS(=O)(=O)c2ccc3ccccc3c2)C(C(=O)[O-])C1,8.17,BPPNPBQJRWCUDE-UHFFFAOYSA-N,,,,CC1CCN(C(=O)C(CC(=O)NCC2CCCN(C(N)=[NH2+])C2)NS(=O)(=O)c2ccc3ccccc3c2)C(C(=O)[O-])C1,
+[C][C][C][Branch1][Ring1][C][C][N][C][=C][C][Branch1][C][C][=N][C][Branch1][P][O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][Ring1][P][C],CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C,8.17,VIZBSVDBNLAVAW-UHFFFAOYSA-N,,,CHEMBL270948,,167442.0
+[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][Ring2][C][Branch1][C][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][=C][Branch1][C][C][S][Ring1][P][C][=C][Ring2][Ring1][#Branch1][O][C][C][F],COc1ccc(-c2nc(C(C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF,8.17,PLRSHXVGFPURIR-UHFFFAOYSA-N,,,CHEMBL3358094,,432503.0
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][=C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring2][C],NC(=[NH2+])c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,8.179999999999998,XXTWZTPVNIYSJZ-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,8.179999999999998,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][C][C][=Branch1][C][=O][N][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],CC1C(=O)NCCCN1C(=O)CC([NH3+])Cc1cc(F)c(F)cc1F,8.179999999999998,SWKGZJAAGSVROJ-UHFFFAOYSA-O,,,,CC1C(=O)NCCCN1C(=O)CC([NH3+])Cc1cc(F)c(F)cc1F,
+[C][C][Branch2][=Branch1][O][C][C][Branch1][C][O][C][Branch2][Ring1][C][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(CC(O)C(COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,8.179999999999998,SQCCLROLILAOBD-UHFFFAOYSA-N,,,,CC(CC(O)C(COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,
+[NH3+1][C][C][C][C][C][Branch2][Ring1][Ring2][NH2+1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],8.179999999999998,JXNGDSIPMBNTNL-UHFFFAOYSA-N,,,,[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],
+[C][C][Branch1][C][C][C][N+1][C][Branch2][Ring1][Branch2][C][S][C][=Branch1][#Branch2][=N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][=C][S][C][=Ring2][Ring1][=Branch1][N][Ring2][Ring1][#Branch2],CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1,8.179999999999998,OOSUDWRRWZVFEB-UHFFFAOYSA-O,,,,CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1,
+[NH3+1][C][C][Branch1][C][O][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Branch2],[NH3+]CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1,8.179999999999998,GLTAPZSWBNABCW-UHFFFAOYSA-O,,,,[NH3+]CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1,
+[C][N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][C][O][C][C][NH2+1][Ring1][=Branch1][=C][Ring1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2],Cn1cc(-c2ccnc(C3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1,8.179999999999998,ZVSNVLKUNCNJEG-UHFFFAOYSA-O,,,,Cn1cc(-c2ccnc(C3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1,
+[C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][C][C][O][C][=C][Ring2][Ring2][Branch2],COc1ccc(CC(NC(=O)C(C)NC(=O)C[NH+]2CCOCC2)C(=O)NC(CC2CCCCC2)C(O)C(C)CO)cc1,8.179999999999998,LBIMEDLFTAENDV-UHFFFAOYSA-O,,,,COc1ccc(CC(NC(=O)C(C)NC(=O)C[NH+]2CCOCC2)C(=O)NC(CC2CCCCC2)C(O)C(C)CO)cc1,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][=C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4,8.189999999999998,OOGFARLILYPNCI-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][B][Branch1][C][O][O][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(B(O)O)C(C)C,8.189999999999998,DMGVQXSXPTUNND-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(B(O)O)C(C)C,
+[C][=C][C][NH1+1][Branch1][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][S],C=CC[NH+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,8.189999999999998,CMYCCJYVZIMDFU-UHFFFAOYSA-O,40428584.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of Ro 48-8071. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a Ro 48-8071.,,C=CC[NH+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,
+[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][B][Branch1][C][O][O][C][Branch1][C][C][C],COC(=O)CCC(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(B(O)O)C(C)C,8.189999999999998,YPHQJTAKLOESOF-UHFFFAOYSA-N,,,,COC(=O)CCC(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(B(O)O)C(C)C,
+[C][C][=Branch1][C][=O][N][C][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(C=O)CC(=O)[O-])C(C)C)C(C)C,8.189999999999998,OOGHGBCRVSBUHH-UHFFFAOYSA-L,,,,CC(=O)NC(C(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(C=O)CC(=O)[O-])C(C)C)C(C)C,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][NH2+1][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C],O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)[NH2+]C3)cc1,8.189999999999998,OZNHICMONDQFAD-UHFFFAOYSA-N,,,,O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)[NH2+]C3)cc1,
+[N][=C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][Ring1][#C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][P],N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(I)cc3)CC2)CC1,8.189999999999998,UYNFQDPYPNDGRC-UHFFFAOYSA-N,,,,N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(I)cc3)CC2)CC1,
+[C][N][C][=N][C][=C][Ring1][Branch1][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2],Cn1cncc1C(O)(c1ccc(Cl)cc1)c1cc2cc(C(=O)N[NH+]3CCOCC3)cc(-c3ccccc3)c2o1,8.189999999999998,DEXSDZQNSUQUAY-UHFFFAOYSA-O,,,,Cn1cncc1C(O)(c1ccc(Cl)cc1)c1cc2cc(C(=O)N[NH+]3CCOCC3)cc(-c3ccccc3)c2o1,
+[C][NH1+1][C][C][C][Branch2][Ring2][Ring2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][Ring2][Ring1][Ring2][=Ring1][=C][C][Branch1][C][O][C][Ring2][Ring1][O],C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,8.189999999999998,BIIVYFLTOXDAOV-UHFFFAOYSA-O,29410661.0,This molecule is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of an alvocidib.,,C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,
+[C][C][Branch1][C][C][N][C][=N][C][=C][C][=C][Branch1][P][C][O][C][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1],CC(C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1,8.189999999999998,FQYJTHIYAQQJAB-UHFFFAOYSA-N,24755476.0,"cid is 24755476,compound_name is 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine,cid_paras is 24755476,Molecular_Weight is 353.4,XLogP3 is 5.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 353.09981148,Monoisotopic_Mass is 353.09981148,Topological_Polar_Surface_Area is 79.2,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 454.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL257341,,
+[C][O][C][=C][C][Branch2][Branch1][O][N][C][=N][C][=N][C][Branch2][Ring2][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch2][O][C],COc1cc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)n2)cc(OC)c1OC,8.189999999999998,SNOVXGXKOHJZJH-UHFFFAOYSA-N,,,,COc1cc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)n2)cc(OC)c1OC,
+[C][C][=C][C][=C][C][Branch2][Ring1][P][N][C][Branch1][Ring2][N][C][#N][=NH1+1][C][C][C][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][#C][=O][=C][C][=C][Ring2][Ring1][N][O][Ring2][Ring1][#C],Cc1cc2cc(NC(NC#N)=[NH+]C3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,8.189999999999998,BQUXAJWDRCSKFN-UHFFFAOYSA-O,,,,Cc1cc2cc(NC(NC#N)=[NH+]C3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,
+[C][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][N][N][C][=N][C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Branch1][C][Cl][C][Ring1][P][=O],Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O,8.189999999999998,XIPYKUQAZQIESI-UHFFFAOYSA-N,11683817.0,"cid is 11683817,compound_name is 3-{5-Chloro-4-[(2,4-Difluorobenzyl)oxy]-6-Oxopyrimidin-1(6h)-Yl}-N-(2-Hydroxyethyl)-4-Methylbenzamide,cid_paras is 11683817,Molecular_Weight is 449.8,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 449.0953901,Monoisotopic_Mass is 449.0953901,Topological_Polar_Surface_Area is 91.2,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 735,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1738710,,322873.0
+[C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][C][Ring2][Ring2][C],CC(C)(C)C1Cc2cc(F)ccc2S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1,8.189999999999998,UFKSXFTUEDJJKI-UHFFFAOYSA-N,,,,CC(C)(C)C1Cc2cc(F)ccc2S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1,
+[C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],CCCCCCCCCCNC(=O)NC1CCCCC1,8.199999999999998,LPXYBLIRYGCMPQ-UHFFFAOYSA-N,,,CHEMBL67158,,
+[C][C][C][C][NH2+1][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2],CCC1C[NH2+]Cc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,8.199999999999998,LVNMYQLXKMSQTG-UHFFFAOYSA-P,,,,CCC1C[NH2+]Cc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21,
+[C][C][=N][NH1][C][=C][C][=C][Branch2][Ring1][P][C][=C][N][=C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][Ring2][Ring1][#Branch2],Cc1n[nH]c2ccc(-c3cncc(OCC([NH3+])Cc4c[nH]c5ccccc45)c3)cc12,8.199999999999998,YWTBGJGMTBHQTM-UHFFFAOYSA-O,,,,Cc1n[nH]c2ccc(-c3cncc(OCC([NH3+])Cc4c[nH]c5ccccc45)c3)cc12,
+[C][C][NH1][N][=C][C][=C][C][Branch2][Ring1][P][C][=C][N][=C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][=C][C][=Ring2][Ring1][=N][Ring2][Ring1][#Branch2],Cc1[nH]nc2ccc(-c3cncc(OCC([NH3+])Cc4c[nH]c5ccccc45)c3)cc12,8.199999999999998,YWTBGJGMTBHQTM-UHFFFAOYSA-O,,,,Cc1[nH]nc2ccc(-c3cncc(OCC([NH3+])Cc4c[nH]c5ccccc45)c3)cc12,
+[NH3+1][C][Branch1][Ring2][C][C][O][Branch1][Ring2][C][C][O][C][C][O],[NH3+]C(CCO)(CCO)CCO,8.199999999999998,GKODZWOPPOTFGA-UHFFFAOYSA-O,,,,[NH3+]C(CCO)(CCO)CCO,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][=N][C][=C][Ring2][Ring1][Branch1][Cl],CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,8.199999999999998,UYJNQQDJUOUFQJ-UHFFFAOYSA-N,9934347.0,This molecule is a member of morpholines.,CHEMBL458997,,
+[N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],Nc1ncnc2[nH]cnc12,8.199999999999998,GFFGJBXGBJISGV-UHFFFAOYSA-N,190.0,"This molecule is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine.",CHEMBL226345,,
+[C][O][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][C][C][NH1][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][=N][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)cc(OC)c1OC,8.199999999999998,SQQAPOSROFWHIB-UHFFFAOYSA-N,,,CHEMBL479079,,
+[C][C][C][C][C][Branch2][Branch1][C][C][C][Branch1][C][O][Branch1][C][O][C][Branch1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O],CCCCC(CC(O)(O)C(CCCC)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O,8.199999999999998,GHZIZWOGRIROFP-UHFFFAOYSA-O,,,,CCCCC(CC(O)(O)C(CCCC)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O,
+[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][Branch2][Ring2][=N][C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F],COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N2CCCC2C(N)=O)c1)C(F)(F)F,8.199999999999998,AKJCJJOQRAGWOW-UHFFFAOYSA-N,,,,COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N2CCCC2C(N)=O)c1)C(F)(F)F,
+[C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Branch2][Ring1][=C][C][=C][C][Branch1][P][C][C][=C][C][=C][Branch1][C][N][NH1][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][=N][C][Branch1][C][N][=N][Ring1][P][C][Ring2][Ring1][#C],CC1CC(NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1,8.199999999999998,YEIVLMDWYXFKHN-UHFFFAOYSA-N,,,,CC1CC(NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][Branch1][Branch1][N][=N][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][NH3+1][C][S][S][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N][C][Ring2][#Branch1][=Branch1][=O],CCC(C)C1NC(=O)C(C)n2cc(nn2)C2CCCN2C(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C[NH3+])CSSCC(C(=O)NC(Cc2ccccc2)C(=O)[O-])NC1=O,8.199999999999998,ZSWNYVZIWFBCJB-UHFFFAOYSA-P,,,,CCC(C)C1NC(=O)C(C)n2cc(nn2)C2CCCN2C(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C[NH3+])CSSCC(C(=O)NC(Cc2ccccc2)C(=O)[O-])NC1=O,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][N][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][Ring1][O][=N][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4cn[nH]c4)ccc3n2)cc1,8.199999999999998,XBKNNPZVSZKDRB-UHFFFAOYSA-N,,,CHEMBL3330167,,426958.0
+[C][C][Branch1][C][C][Branch1][C][O][C][C][C][NH1+1][Branch2][Ring2][O][C][C][=C][C][=C][N][=C][Branch1][=C][C][=C][C][=C][C][=N][NH1][C][=C][Ring1][=Branch2][Ring1][Branch1][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][S],CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4cccc5n[nH]cc45)nc(N4CCOCC4)c3n2)CC1,8.199999999999998,YEOXTSXBPMKEQR-UHFFFAOYSA-O,,,,CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4cccc5n[nH]cc45)nc(N4CCOCC4)c3n2)CC1,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring2][S][C][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=N][C][=C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][=Branch2][Ring1][P][=C][Ring2][Ring1][P],O=[N+]([O-])c1cccc(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc23)c1,8.199999999999998,OIYLUARXJZNDPY-UHFFFAOYSA-O,,,,O=[N+]([O-])c1cccc(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc23)c1,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(C)O)C(C)C,8.199999999999998,JMPXYAKWSIKMNI-UHFFFAOYSA-K,,,,CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(C)O)C(C)C,
+[C][N][C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][NH2+1][C][C][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][=N][C][Branch1][C][N][=NH2+1],Cn1c(CNC(=O)C2C=CCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])ccc1C(N)=[NH2+],8.21,FJEFRQXMVIMNDT-UHFFFAOYSA-O,,,,Cn1c(CNC(=O)C2C=CCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])ccc1C(N)=[NH2+],
+[O][=C][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][S][C][Ring1][#Branch2][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][O][C][C][Ring1][#Branch1],O=CC1=CN=C(C(=O)[O-])CSC1c1cn2c(n1)COCC2,8.21,CTKODGPKPNVQNS-UHFFFAOYSA-M,,,,O=CC1=CN=C(C(=O)[O-])CSC1c1cn2c(n1)COCC2,
+[O][=C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][=N][NH1][C][=Ring2][Ring1][C][Ring2][Ring1][=Branch1],O=C(NC1CCC(O)CC1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2,8.21,VKPCXCHYSBVEMW-UHFFFAOYSA-N,,,,O=C(NC1CCC(O)CC1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2,
+[O][=C][NH1][C][=N][C][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,8.21,IWKXDMQDITUYRK-UHFFFAOYSA-O,,,,O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,
+[O][=C][NH1][C][=N][C][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,8.21,IWKXDMQDITUYRK-UHFFFAOYSA-O,,,,O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,
+[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][N][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][Branch1][C][C][=C][Ring1][=N][C][C][=C][Ring2][Ring1][#Branch1][F][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][Ring1][O][C],COc1cc2nccc(Oc3ccc(NC(=O)C4C(=O)N(c5ccccc5)[N+](C)=C4C)cc3F)c2cc1OC,8.21,UASAYZOHVPVRKL-UHFFFAOYSA-O,,,,COc1cc2nccc(Oc3ccc(NC(=O)C4C(=O)N(c5ccccc5)[N+](C)=C4C)cc3F)c2cc1OC,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1],O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3C(=O)[O-])n2)cc1,8.21,UIAQHDUGAOFVJM-UHFFFAOYSA-L,,,,O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3C(=O)[O-])n2)cc1,
+[C][N][C][=C][C][=N][C][=N][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][N][Ring2][Ring1][#C],Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21,8.21,TWOLOZGQZKJZKJ-UHFFFAOYSA-N,15949613.0,"cid is 15949613,compound_name is 1-{2-Fluoro-4-[(5-Methyl-5h-Pyrrolo[3,2-D]pyrimidin-4-Yl)oxy]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea,cid_paras is 15949613,Molecular_Weight is 445.4,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 445.11618739,Monoisotopic_Mass is 445.11618739,Topological_Polar_Surface_Area is 81.1,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 654,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1254007,,230031.0
+[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][F],Cc1n[nH]c(C)c1CCCOc1cc(C(=O)[O-])ccc1F,8.21,WBFUHHBPNXWNCC-UHFFFAOYSA-M,152230713.0,"cid is 152230713,compound_name is 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate,cid_paras is 152230713,Molecular_Weight is 291.3,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 291.11449554,Monoisotopic_Mass is 291.11449554,Topological_Polar_Surface_Area is 78,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is -1,Complexity is 350.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1n[nH]c(C)c1CCCOc1cc(C(=O)[O-])ccc1F,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=N][C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring1][=C],CS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1,8.21,QTUUSRHXDAHSAU-UHFFFAOYSA-N,,,,CS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1,
+[C][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C],CC(Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,8.21,QCNXGTHMVPSAAC-UHFFFAOYSA-N,,,CHEMBL2348818,,382268.0
+[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Branch1][C][=NH2+1][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN(Cc1cnc2[nH]c(=[NH2+])[nH]c(=[NH2+])c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,8.22,FBOZXECLQNJBKD-UHFFFAOYSA-N,4112.0,This molecule is a member of folic acids.,CHEMBL426,,557.0
+[C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch2][C][S][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][O],CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO,8.22,XFILPEOLDIKJHX-UHFFFAOYSA-N,,,CHEMBL3827321,,526330.0
+[C][C][O][C][=C][C][=N][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Ring2][F],CCOc1ccnc(CCNC(=S)Nc2ccc(C#N)cn2)c1F,8.22,PQSCCWFMTRVFDA-UHFFFAOYSA-N,,,,CCOc1ccnc(CCNC(=S)Nc2ccc(C#N)cn2)c1F,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=C][Ring2][Ring1][C],COc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1,8.22,NVVWVYYHTKCIAE-UHFFFAOYSA-N,,,CHEMBL134022,,
+[O][=C][Branch2][Ring1][#C][N][C][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],O=C(NCCOCCOCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cc2cc(Cl)ccc2[nH]1,8.22,MWWXABBBAPKJDX-UHFFFAOYSA-N,,,CHEMBL434025,,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][=C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring2][C],NC(=[NH2+])c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,8.22,XXTWZTPVNIYSJZ-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,
+[O][=C][Branch2][Ring1][S][C][C][NH1+1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O],O=C(CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1,8.22,KVIVJQWOYSWCCZ-UHFFFAOYSA-O,,,,O=C(CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,8.22,OWXORKPNCHJYOF-UHFFFAOYSA-N,,,CHEMBL319467,,
+[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][Ring2][Ring1][C],COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)[O-])C(=O)OC2,8.22,HPNSFSBZBAHARI-UHFFFAOYSA-M,6918995.0,This molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid. It is a conjugate base of a mycophenolic acid.,,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)[O-])C(=O)OC2,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CO)Cc1ccc(O)cc1,8.22,OLPHZEDMFNLEAJ-UHFFFAOYSA-N,23585940.0,"cid is 23585940,compound_name is isovaleryl-Tyr-Leu-Tyr-ol,cid_paras is 23585940,Molecular_Weight is 527.7,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 14,Exact_Mass is 527.29953604,Monoisotopic_Mass is 527.29953604,Topological_Polar_Surface_Area is 148,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 730.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CO)Cc1ccc(O)cc1,
+[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][N][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1],NC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc(N)[nH]c(=O)c3c2)cc1,8.22,VWUVQUWTYTVYNO-UHFFFAOYSA-N,,,,NC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc(N)[nH]c(=O)c3c2)cc1,
+[C][C][Branch1][C][C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#Branch1][=O],CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O,8.22,KSAAUHMSLCPIEX-UHFFFAOYSA-N,446515.0,"This molecule is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by benzyloxymethyl, isopropyl, and benzyl groups, respectively. It is functionally related to a uracil.",CHEMBL436546,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,8.22,ZIDSRGJWYRMERP-UHFFFAOYSA-L,,,,CCC(C)C(NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)O,
+[C][NH1+1][C][C][NH1+1][Branch2][Ring1][S][C][C][N][C][=N][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][Ring1][C][=N][N][=C][Ring1][#C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2],C[NH+]1CC[NH+](CCn2cnc3c(NC4CCCCC4)nc(C=N)nc32)CC1,8.22,IXVRSPQPNOSXNK-UHFFFAOYSA-P,,,,C[NH+]1CC[NH+](CCn2cnc3c(NC4CCCCC4)nc(C=N)nc32)CC1,
+[C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2],CC(NC(=O)C(CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(N)=[NH2+])cc1,8.22,QJNHUFOFEMCMGR-UHFFFAOYSA-O,,,,CC(NC(=O)C(CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(N)=[NH2+])cc1,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,8.22,QLOIOASGERKBSU-UHFFFAOYSA-N,6102733.0,"cid is 6102733,compound_name is Cbz-D-Ala-Val-Phe-ol,cid_paras is 6102733,Molecular_Weight is 455.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 455.24202116,Monoisotopic_Mass is 455.24202116,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 615,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][NH1][C][=N][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,8.22,OWXORKPNCHJYOF-UHFFFAOYSA-N,,,CHEMBL319467,,
+[C][C][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=Branch2][Branch1][C][C][C][=C][C][=Branch1][C][=O][O-1],CC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=CC(=O)[O-],8.22,HGGVUZHIUHCATB-UHFFFAOYSA-M,,,,CC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=CC(=O)[O-],
+[C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][Ring2][Ring1][Ring2][=O],CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O,8.22,ICLOZQFWTRAYPX-UHFFFAOYSA-N,6852168.0,"cid is 6852168,compound_name is 6-Chloro-N-{(3S)-1-[(1S)-1-methyl-2-(4-morpholinyl)-2-oxo ethyl]-2-oxo-3-pyrrolidinyl}-2-naphthalenesulfonamide,cid_paras is 6852168,Molecular_Weight is 466.0,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 465.1125197,Monoisotopic_Mass is 465.1125197,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 782,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][F][F][C][=C][Ring1][P],COc1ccc(S(=O)(=O)C(CC(=O)[O-])C(F)F)cc1,8.22,OBQLOVWIRUXBAW-UHFFFAOYSA-M,,,,COc1ccc(S(=O)(=O)C(CC(=O)[O-])C(F)F)cc1,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)[O-])C(C)C)C(C)C,8.22,FAXGPCHRFPCXOO-UHFFFAOYSA-M,24916841.0,This molecule is a pentapeptide and a monocarboxylic acid anion. It is a conjugate base of a pepstatin A.,,CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)[O-])C(C)C)C(C)C,
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],CCCCNC(=O)C(C)CC(O)C([NH3+])CC(C)(C)CC(=O)N1CC(C(=O)OC)Cc2ccccc21,8.22,VROPGBJWKDHPPG-UHFFFAOYSA-O,,,,CCCCNC(=O)C(C)CC(O)C([NH3+])CC(C)(C)CC(=O)N1CC(C(=O)OC)Cc2ccccc21,
+[O][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][Ring1][=C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F],O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F,8.22,KAUVVMPQUJSRIS-UHFFFAOYSA-N,11561914.0,"cid is 11561914,compound_name is 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide,cid_paras is 11561914,Molecular_Weight is 472.9,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 6,Exact_Mass is 472.0520654,Monoisotopic_Mass is 472.0520654,Topological_Polar_Surface_Area is 138,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 801,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL564248,,198085.0
+[C][O][C][=C][C][Branch2][Ring2][=Branch1][N][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][=N][Ring2][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#C][O][C],COc1cc(Nc2ncnc(-n3c(Nc4ccccc4)nc4ccccc43)n2)cc(OC)c1OC,8.22,OYDJAYPDIUTXRU-UHFFFAOYSA-N,23536770.0,"cid is 23536770,compound_name is N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine,cid_paras is 23536770,Molecular_Weight is 469.5,XLogP3 is 5.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 8,Exact_Mass is 469.18623762,Monoisotopic_Mass is 469.18623762,Topological_Polar_Surface_Area is 108,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 641.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL271131,,167724.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,8.22,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[C][C][=C][N][=C][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][P],Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12,8.22,AWDORCFLUJZUQS-UHFFFAOYSA-O,,,,Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12,
+[O][=C][Branch2][Ring2][=Branch1][N][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][C][=C][Ring1][=C][F][C][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl,8.22,ZYURNHOEBWWJHI-UHFFFAOYSA-N,,,CHEMBL523991,,173672.0
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][O][N][Ring1][P][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N],CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c(O)c2ccccc21,8.22,LYMXRISCNQQZKY-UHFFFAOYSA-N,,,CHEMBL560922,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][O],CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1,8.22,OXJGQTIVCHEXQS-UHFFFAOYSA-N,,,CHEMBL556716,,200176.0
+[N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][NH2+1][Ring1][=Branch1][C][=C][Ring1][N][F][=N][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C],NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCC[NH2+]4)cc3F)nc12,8.22,LGVIXHMVSRYWJL-UHFFFAOYSA-O,,,,NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCC[NH2+]4)cc3F)nc12,
+[C][O][C][=C][C][=C][NH1][N][Branch2][Ring1][#Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][N][=O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],COc1ccc2[nH]n(CC3(c4ccccc4)NC(=O)NC3=O)c(=O)c2c1,8.22,OXEVTLWXFDHNQD-UHFFFAOYSA-N,11566516.0,"cid is 11566516,compound_name is 5-((5-methoxy-3-oxo-1H-indazol-2(3H)-yl)methyl)-5-phenylimidazolidine-2,4-dione,cid_paras is 11566516,Molecular_Weight is 352.3,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 352.11715500,Monoisotopic_Mass is 352.11715500,Topological_Polar_Surface_Area is 99.8,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 606,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1087293,,215597.0
+[C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][=C][C][Branch1][S][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][Branch2][Ring2][N][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][C][Branch1][C][O][C][Ring2][Branch1][Ring1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][O],CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCCc1ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c1)C1(O)C2OC(=O)C1(C)O,8.22,KQQWCNXSFSOHSM-UHFFFAOYSA-N,,,,CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCCc1ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c1)C1(O)C2OC(=O)C1(C)O,
+[N][C][=C][C][=C][C][=Branch2][Ring2][=N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=C][Ring1][=N][N+1][=Branch1][Ring2][=C][Ring1][P][Ru+7][Ring1][=Branch1][Branch1][C][Cl][Branch1][Ring1][CH0][=O][NH1+1][C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][Ring1][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][=C][=O],Nc1cc2c3c(c4c5ccccc5n5c4c2[n+](c1)[Ru+7]51(Cl)([C]=O)[NH+]Cc2cccc[n+]21)C(=O)NC3=O,8.22,TVFIGFIJFCLRIQ-UHFFFAOYSA-L,,,,Nc1cc2c3c(c4c5ccccc5n5c4c2[n+](c1)[Ru+7]51(Cl)([C]=O)[NH+]Cc2cccc[n+]21)C(=O)NC3=O,
+[C][O][C][=C][C][=C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][Ring2],COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccccc2)cc1,8.22,BJWZXDNEKWSGQH-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccccc2)cc1,
+[C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][O][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],CC1=C(C(=O)OCCO)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1,8.22,XERLAFZWYABQAT-UHFFFAOYSA-N,11539563.0,"cid is 11539563,compound_name is 2-Hydroxyethyl (4r)-4-(4-Cyanophenyl)-6-Methyl-2-Oxo-1-[3-(Trifluoromethyl)phenyl]-1,2,3,4-Tetrahydropyrimidine-5-Carboxylate,cid_paras is 11539563,Molecular_Weight is 445.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 445.12494055,Monoisotopic_Mass is 445.12494055,Topological_Polar_Surface_Area is 103,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 796,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1=C(C(=O)OCCO)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1,
+[O][C][C][C][C][Branch2][Ring2][N][N][C][=N][C][=C][N][=C][Branch1][P][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][N][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)CC1,8.22,IBGLGMOPHJQDJB-UHFFFAOYSA-N,57394468.0,This molecule is a member of purines.,,OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)CC1,
+[C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring2][N][C][=N][C][Branch2][Ring1][P][N][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][=C][S][Ring2][Ring1][=Branch2][N][=C][Ring2][Ring1][#C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][S][C][=Ring1][Branch1][C][O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Ring2][#Branch1][Ring2][S][C][=Ring1][Branch1][C],CNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)[O-])C(=O)OC4CCC(C(=O)[O-])CC4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)NC(=O)c2nc1sc2C,8.22,GNLYKLDXQZHYTR-UHFFFAOYSA-L,,,,CNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)[O-])C(=O)OC4CCC(C(=O)[O-])CC4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)NC(=O)c2nc1sc2C,
+[C][C][C][O][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=N][C][Ring1][=Branch1][=O][=C][Branch1][=C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring2][Ring1][Ring1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],CC1COc2c1ccc1c2c(C2C=CC=NC2=O)c(C(=O)NS(C)(=O)=O)n1Cc1cc(F)ccc1F,8.22,JXFVBNBCPBOZAL-UHFFFAOYSA-N,,,,CC1COc2c1ccc1c2c(C2C=CC=NC2=O)c(C(=O)NS(C)(=O)=O)n1Cc1cc(F)ccc1F,
+[C][C][O][C][=C][C][=C][C][=C][Branch2][Ring2][C][C][=N][N][Branch1][#C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],CCOc1ccc2cc(-c3nn(CC(C(C)C)[NH+](C)C)c4ncnc(N)c34)ccc2c1,8.22,UPGKXNICLSVZDA-UHFFFAOYSA-O,,,,CCOc1ccc2cc(-c3nn(CC(C(C)C)[NH+](C)C)c4ncnc(N)c34)ccc2c1,
+[F][C][=C][C][=C][Branch2][Ring1][S][C][C][=N][C][=N][N][=C][Branch1][S][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][S][N][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],Fc1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1,8.22,KKIVWQQSFDGQSG-UHFFFAOYSA-N,,,CHEMBL2170967,,365545.0
+[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][N][=N][C][=C][C][=C][Branch1][O][N][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][N][=C][Ring1][=C][Ring1][P][=C][Ring2][Ring1][#Branch1],FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CC[NH2+]CC4)nc32)c1,8.22,OZAALIWIRMBCOR-UHFFFAOYSA-O,,,,FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CC[NH2+]CC4)nc32)c1,
+[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=N][C][=C][Ring1][P][C][#N][S][Ring2][Ring1][=Branch2],CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1,8.22,SGOFFNQMBSXTRU-UHFFFAOYSA-N,,,CHEMBL2312183,,373968.0
+[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P],CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1,8.22,PYTOHIUBXSJKQH-UHFFFAOYSA-N,,,CHEMBL2431867,,393787.0
+[N][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][NH2+1][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3C(F)(F)F)C[NH2+]2)CC1,8.22,WIKZXNNJWQPKLI-UHFFFAOYSA-O,,,,N=CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3C(F)(F)F)C[NH2+]2)CC1,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Ring1][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring2][Ring1][=C],CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1,8.22,KYBALIQJYSWGLI-UHFFFAOYSA-N,,,CHEMBL3109933,,401104.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Ring1][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring2][Ring1][=C],CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1,8.22,KYBALIQJYSWGLI-UHFFFAOYSA-N,,,CHEMBL3109933,,401104.0
+[C][O][C][=C][N][=C][C][Branch2][Ring1][N][N][C][C][=N][N][=C][C][=C][C][Branch1][O][C][=C][C][Branch1][C][C][=N][S][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N][=C][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],COc1cnc2c(NCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1,8.22,QMWKLCXWSJTEFT-UHFFFAOYSA-N,,,CHEMBL566685,,205775.0
+[N][C][NH1][N][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][P][=C][C][=Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1],Nc1[nH]nc2ccc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)cc12,8.22,AZLVHYHHBLHABI-UHFFFAOYSA-N,,,,Nc1[nH]nc2ccc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)cc12,
+[C][O][C][=C][C][=C][Branch2][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch1][S][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring2][#C],COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1,8.22,ISPKWTLKQCPKQN-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][#C][=O],CN1C(=[NH2+])NC2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncccc3C#N)CC2C1=O,8.22,LWVMTILRDSZVMA-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncccc3C#N)CC2C1=O,
+[C][C][C][NH1][C][=N][C][Branch2][Ring1][Ring1][S][C][=C][N][=C][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=C][Ring1][O][=N][C][Branch1][O][N][C][C][C][Branch1][C][NH3+1][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][C][=Ring2][Ring1][O][Cl],CCc1[nH]c2nc(Sc3cnc4ncc(=O)[nH]c4c3)nc(N3CCC([NH3+])C3)c2c1Cl,8.22,QARZTJJXVNQVNZ-UHFFFAOYSA-O,,,,CCc1[nH]c2nc(Sc3cnc4ncc(=O)[nH]c4c3)nc(N3CCC([NH3+])C3)c2c1Cl,
+[C][C][C][=Branch1][C][=O][N][C][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CCC(=O)NCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCC[NH3+])C(C)C)C(=O)NC(CCSC)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C)C(C)C,8.22,SXISFNSAUKEUFO-UHFFFAOYSA-R,,,,CCC(=O)NCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCCC[NH3+])C(C)C)C(=O)NC(CCSC)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C)C(C)C,
+[C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][P][Ring1][N][O],CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O,8.22,SHIBSTMRCDJXLN-UHFFFAOYSA-N,608640.0,This molecule is a member of cardenolides.,,CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O,
+[C][N][C][=C][Branch1][S][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][C][NH2+1][C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1],Cn1cc(-c2ccnc3c2OCC[NH2+]C3)c(-c2ccc(F)cc2)n1,8.22,RDUXJEGWTNOYDA-UHFFFAOYSA-O,,,,Cn1cc(-c2ccnc3c2OCC[NH2+]C3)c(-c2ccc(F)cc2)n1,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][Ring2][Ring1][P][=O],C[NH2+]C(C)C(=O)NC1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O,8.22,BXNIMYHZUMCTGM-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O,
+[C][O][C][C][N][C][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][C][NH3+1][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring1][P][C][Ring2][Ring1][Ring2][=O],COCCN1Cc2nc(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c2C1=O,8.22,LKKWOSVPEMTNNP-UHFFFAOYSA-O,,,,COCCN1Cc2nc(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c2C1=O,
+[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][NH2+1][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F],COc1cc(C(N)=O)ccc1NC(=O)C1[NH2+]C(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)sc32)C1c1cccc(Cl)c1F,8.22,UOVSZRTTWLJPHE-UHFFFAOYSA-O,,,,COc1cc(C(N)=O)ccc1NC(=O)C1[NH2+]C(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)sc32)C1c1cccc(Cl)c1F,
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1],Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,8.22,PHXJVRSECIGDHY-UHFFFAOYSA-P,,,,Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,
+[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][B][Branch1][C][O][O],O=C(Cc1ccccc1)NC(Cc1cccc(C(=O)[O-])c1)B(O)O,8.23,ZAHVYMBTUDWUAX-UHFFFAOYSA-M,,,,O=C(Cc1ccccc1)NC(Cc1cccc(C(=O)[O-])c1)B(O)O,
+[O][=C][Branch2][Ring1][=Branch1][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1,8.23,FPKSFXFWECAIBR-UHFFFAOYSA-N,,,CHEMBL522891,,
+[C][C][C][=C][Branch2][Ring2][S][N][C][=C][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch1][S][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=N][Ring2][Ring1][#Branch2][NH1][N][=Ring2][Ring1][S],Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1,8.23,GCIKSSRWRFVXBI-UHFFFAOYSA-O,,,,Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1,
+[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][O][C][=C][Ring1][P],COc1ccc(S(=O)(=O)NC(CO)C(=O)NO)cc1,8.23,PCRITYAGTCCZEK-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)NC(CO)C(=O)NO)cc1,
+[C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][O][C][=C][Ring2][Ring1][C],COCCOc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1,8.23,JFFMERHILPGKFE-UHFFFAOYSA-N,,,,COCCOc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1,
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch2],COc1cc2c(cc1OC)C(=O)C(CC1CC[NH+](Cc3ccccc3)CC1)C2,8.24,ADEBPBSSDYVVLD-UHFFFAOYSA-O,3876660.0,This molecule is a piperidinium ion resulting from the protonation of amino group of donepezil. It is a conjugate acid of a donepezil.,,COc1cc2c(cc1OC)C(=O)C(CC1CC[NH+](Cc3ccccc3)CC1)C2,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,8.24,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][Branch1],CNS(=O)(=O)Cc1ccc(NN=C2C(=O)Nc3ccc4ncsc4c32)cc1,8.24,GEWPSTLKJDIUHW-UHFFFAOYSA-N,,,CHEMBL1234086,,
+[C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][NH2+1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][Branch1][C][C][=C][C][O][C][C][=C][C][=C][C][Branch1][C][O][C][Branch1][C][C][C][Ring2][Ring2][#C][O],CC(=O)CCC1C(=O)NC(C(C)C)C(=O)NC(Cc2cccc(O)c2)C(=O)N2CCCC([NH2+]2)C(=O)OC(C(C)=CCO)CC=CC=CC(O)C(C)C1O,8.24,WZVMDDRRINUPRQ-UHFFFAOYSA-O,,,,CC(=O)CCC1C(=O)NC(C(C)C)C(=O)NC(Cc2cccc(O)c2)C(=O)N2CCCC([NH2+]2)C(=O)OC(C(C)=CCO)CC=CC=CC(O)C(C)C1O,
+[O][=C][Branch2][Branch1][O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][#Branch1][=O][O][C][C][C][O][C][Ring1][Branch1],O=C(NC(Cc1ccccc1)C(O)CC1(Cc2ccccc2)NC=C(C2CNC(=O)c3ccccc32)C1=O)OC1CCOC1,8.24,BFWPVLSACSESSM-UHFFFAOYSA-N,,,,O=C(NC(Cc1ccccc1)C(O)CC1(Cc2ccccc2)NC=C(C2CNC(=O)c3ccccc32)C1=O)OC1CCOC1,
+[O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][S],Oc1ccc(-c2cc3cc(O)ccc3o2)cc1,8.24,SNNNDCMXZYWCCI-UHFFFAOYSA-N,,,CHEMBL367588,,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,8.24,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][O][C][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][N][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][Ring1][Branch2][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][C][Ring1][Branch2][Ring2][Ring1][Branch2][C][Branch1][C][Cl][C][Branch1][C][C][C],COC(COS(=O)(=O)[O-])C(=O)NC(C(=O)N1C(C(=O)NCCC2=CCN(C(N)=[NH2+])C2)CC2CC(O)C(O)CC21)C(Cl)C(C)C,8.24,BVKDJAALSHFQTE-UHFFFAOYSA-N,,,,COC(COS(=O)(=O)[O-])C(=O)NC(C(=O)N1C(C(=O)NCCC2=CCN(C(N)=[NH2+])C2)CC2CC(O)C(O)CC21)C(Cl)C(C)C,
+[O][=C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][#C],O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,8.24,MNDBXUUTURYVHR-UHFFFAOYSA-N,449193.0,This molecule is a selective inhibitor of phosphodiesterase-4 (PDE-4) that has unique antiinflammatory activity and is used to treat and prevent exacerbations of chronic obstructive pulmonary disease (COPD). This molecule has not been linked to significant serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.,CHEMBL193240,,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][P][N][C][Branch1][C][C][=C][C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Branch1][C][Br][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][#Branch2],CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,8.24,KCAJXIDMCNPGHZ-UHFFFAOYSA-N,22049997.0,"This molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an anti-inflammatory agent. It is a member of benzamides, an organofluorine compound, a pyridone, an organobromine compound and an aromatic ether.",CHEMBL1088751,,
+[C][CH0][O][Fe+7][O][CH0][Branch1][C][C][N][Branch2][=Branch1][O][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][C][N+1][=Branch1][=Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring2][O][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][C][N][Ring2][Ring2][O][O][Ring2][Ring2][#Branch2][N][C][Ring2][Ring2][Ring2][=O][O][Ring2][Ring2][=C],C[C]1O[Fe+7]2345O[C](C)N(CCCC6NC(=O)C(CCC[N+](=C(C)O2)O3)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN1O4)NC6=O)O5,8.24,UBDANTRKFGRNIE-UHFFFAOYSA-M,,,,C[C]1O[Fe+7]2345O[C](C)N(CCCC6NC(=O)C(CCC[N+](=C(C)O2)O3)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN1O4)NC6=O)O5,
+[N][#C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][O][=C][Ring2][Ring1][=C],N#Cc1cccc(CC(NC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)B(O)O)c1,8.25,UFOIPTZMXQILSG-UHFFFAOYSA-O,,,,N#Cc1cccc(CC(NC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)B(O)O)c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1],NC(=[NH2+])c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1,8.25,KKJYVDXDZURHMA-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,8.25,CZKNSZUJCJHTTM-UHFFFAOYSA-N,4347.0,"This molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 4-sulfamoylbenzoic acid with the amino group of 1-phenylmethanamine. It is a potent inhibitor of carbonic anhydrase II. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor and a fungal metabolite. It is a secondary carboxamide, a member of benzamides, a sulfonamide and a member of benzenes.",CHEMBL302715,,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S][O],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O,8.25,PBCZSGKMGDDXIJ-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O,
+[C][C][=Branch1][=N][=C][C][=C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][C][=Branch1][C][=O][O-1],CC(=CC=CC(C)C(=O)[O-])C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],8.25,VZFRNCSOCOPNDB-UHFFFAOYSA-L,24916945.0,"This molecule is a tricarboxylic acid anion that is the conjugate base of domoic acid, arising from the deprotonation of the carboxy groups and protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is a conjugate base of a domoic acid.",,CC(=CC=CC(C)C(=O)[O-])C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-],
+[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,8.25,XGALLCVXEZPNRQ-UHFFFAOYSA-O,,,,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,
+[O][=C][Branch2][Ring2][P][C][C][C][Branch2][Ring2][=Branch1][NH1+1][C][C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][NH2+1][Ring2][Ring1][#Branch2][N][C][C][S][C][Ring1][Branch1],O=C(C1CC([NH+]2CCC(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)C[NH2+]1)N1CCSC1,8.25,CYNIHEXFNGMKLP-UHFFFAOYSA-P,,,,O=C(C1CC([NH+]2CCC(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)C[NH2+]1)N1CCSC1,
+[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][O][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2],COc1ccc(C(C)=O)c(O)c1C1CC1NC(=S)Nc1ccc(C#N)cn1,8.26,FSRLCMRWYUJTNT-UHFFFAOYSA-N,10362481.0,"cid is 10362481,compound_name is 1-[(1R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-3-(5-cyanopyridin-2-yl)thiourea,cid_paras is 10362481,Molecular_Weight is 382.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 382.10996162,Monoisotopic_Mass is 382.10996162,Topological_Polar_Surface_Area is 139,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 621,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(C(C)=O)c(O)c1C1CC1NC(=S)Nc1ccc(C#N)cn1,
+[C][C][C][C][O][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=N][C][=C][Branch1][Ring1][C][C][N][Branch1][O][C][C][NH1+1][Branch1][Ring1][C][C][C][Ring1][=Branch1][N][=C][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][C],CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3C[NH+](CC)C3)nc2c(=O)[nH]1,8.26,INLBUQIADGPECI-UHFFFAOYSA-O,,,,CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3C[NH+](CC)C3)nc2c(=O)[nH]1,
+[C][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,8.26,IISBACLAFKSPIT-UHFFFAOYSA-N,6623.0,"This molecule appears as white to light brown flakes or powder. Has a weak medicine odor. Sinks in water. (USCG, 1999)",CHEMBL418971,,
+[O][=C][Branch2][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N],O=C(Nc1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1,8.26,MIJGLXFQYBTIFY-UHFFFAOYSA-N,24794406.0,"cid is 24794406,compound_name is N-(2-(((5-Chloro-2-pyridinyl)amino)sulfonyl)phenyl)-4-(2-oxo-1(2H)-pyridinyl)benzamide,cid_paras is 24794406,Molecular_Weight is 480.9,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 480.0659039,Monoisotopic_Mass is 480.0659039,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 879.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL402761,,
+[C][C][Branch1][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][Branch1][C][C][O],CC(C)CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C=O)C(C)O,8.26,DVBKZZJMYFIMFU-UHFFFAOYSA-Q,,,,CC(C)CC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(C=O)C(C)O,
+[C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],COC(C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.26,IUSARDYWEPUTPN-UHFFFAOYSA-O,,,,COC(C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,8.269999999999998,PBLNJFVQMUMOJY-UHFFFAOYSA-N,,,,CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[O][=C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][#C][C][NH1+1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][=C][Ring1][=C],O=C(c1cc(Cl)c(O)cc1O)N1CCCC1c1ccc(C[NH+]2CCC(F)(F)C2)cc1,8.269999999999998,MKPBMJPMGDZEOP-UHFFFAOYSA-O,,,,O=C(c1cc(Cl)c(O)cc1O)N1CCCC1c1ccc(C[NH+]2CCC(F)(F)C2)cc1,
+[C][C][N][C][=Branch1][C][=O][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N+1][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2][=O][C][C][Ring2][Ring1][Ring1],CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC([N+]2CCCC3(C2)CC(C)(C)OC3=O)CC1,8.269999999999998,SBJAWIPKTGWTQW-UHFFFAOYSA-N,,,,CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC([N+]2CCCC3(C2)CC(C)(C)OC3=O)CC1,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][=Branch1][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring2][#Branch2][C][C][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C,8.269999999999998,WMCQRCPADDZTAA-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C,
+[C][C][#C][C][=C][N][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][Ring1][#Branch2][=O][=C][Ring1][P][=C][Ring2][Ring1][#Branch1],CC#Cc1cncc(-c2cccc(C3(C4CC4)NC(=[NH2+])N(C)C3=O)c2)c1,8.269999999999998,HORHMTMHXZJNQJ-UHFFFAOYSA-O,,,,CC#Cc1cncc(-c2cccc(C3(C4CC4)NC(=[NH2+])N(C)C3=O)c2)c1,
+[C][C][C][Branch1][Ring1][NH2+1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Ring1][Branch2][C][O][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch2][#Branch1][=Branch1][C][C][C][C][C][=C][C][=C][Branch2][=Branch1][=Branch1][C][C][C][C][N][C][=C][Branch2][Branch1][#Branch1][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Branch1][Ring1][C][O][C][Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][NH2+1][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring2][Ring2][C][=C][Ring2][Ring2][=C][N][=N][Ring2][Branch1][#Branch1],CCC([NH2+]C)C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc(C(NC(=O)C4CCC5CCC(CO)C(NC(=O)C(CC)[NH2+]C)C(=O)N54)c4ccccc4)nn3)cc2)nn1,8.269999999999998,XKEIDWZKJDOBEL-UHFFFAOYSA-P,,,,CCC([NH2+]C)C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc(C(NC(=O)C4CCC5CCC(CO)C(NC(=O)C(CC)[NH2+]C)C(=O)N54)c4ccccc4)nn3)cc2)nn1,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][N][C][Ring1][=Branch1][=O],Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,8.269999999999998,KJHKTHWMRKYKJE-UHFFFAOYSA-N,,,,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,
+[C][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][C][=C][Branch2][#Branch2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][Branch2][Branch2][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][Branch2][=Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Ring2][S][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][Ring2][Ring2][Ring1][=N][Ring2][Ring2][N][C][Ring2][Branch1][Branch1][=N][Ring2][Branch1][#Branch2][C][Ring2][=Branch1][Ring1][=N][Ring2][=Branch1][Branch2][C][=C][C][=C][Ring2][#Branch1][Branch2][Ring2][=Branch1][P],CCOc1cc(C(=O)[O-])nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(O)c6cccc(NC(=O)c7cc(OCC(C)C)c8cccc(NC(=O)NCCCCOc9cccc(CNC(=O)c%10ccc(S(N)(=O)=O)cc%10)c9)c8n7)c6n5)c4n3)cccc12,8.269999999999998,XHNLQMQUUSWULZ-UHFFFAOYSA-M,,,,CCOc1cc(C(=O)[O-])nc2c(NC(=O)c3cc(O)c4cccc(NC(=O)c5cc(O)c6cccc(NC(=O)c7cc(OCC(C)C)c8cccc(NC(=O)NCCCCOc9cccc(CNC(=O)c%10ccc(S(N)(=O)=O)cc%10)c9)c8n7)c6n5)c4n3)cccc12,
+[C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][S][C][Branch2][Ring1][Ring2][C][N+1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][C][Ring1][S][=N][Ring2][Ring1][#Branch2],Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C[N+]3CCN(S(C)(=O)=O)CC3)cc2n1,8.279999999999998,YSLWPINKVZGFII-UHFFFAOYSA-N,,,,Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C[N+]3CCN(S(C)(=O)=O)CC3)cc2n1,
+[O][=C][Branch2][Ring2][C][N][C][C][N][=C][Branch1][S][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][=C][C][=C][N][Ring1][Branch1][N][=Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1],O=C(NCc1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1)c1ccc(F)nc1,8.279999999999998,FQECDJFBKXFTIW-UHFFFAOYSA-N,,,CHEMBL1222855,,228013.0
+[C][C][C][=N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][Ring1][C][NH3+1][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C][C][=Branch1][C][=O][O-1],CCc1nc(CC(C)(C)C)c(C[NH3+])c(-c2ccc(C)cc2)c1CC(=O)[O-],8.279999999999998,HQVOROHHYWZJLD-UHFFFAOYSA-N,11996845.0,"cid is 11996845,compound_name is [5-(Aminomethyl)-6-(2,2-Dimethylpropyl)-2-Ethyl-4-(4-Methylphenyl)pyridin-3-Yl]acetic Acid,cid_paras is 11996845,Molecular_Weight is 354.5,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 354.230728204,Monoisotopic_Mass is 354.230728204,Topological_Polar_Surface_Area is 76.2,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 452,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1614722,,
+[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][=Branch2],Cc1ccc(-c2ccc(CCC(=O)NC(CCC(=O)[O-])C(N)=O)cc2)s1,8.279999999999998,XNDAUZRSIAEAAR-UHFFFAOYSA-M,,,,Cc1ccc(-c2ccc(CCC(=O)NC(CCC(=O)[O-])C(N)=O)cc2)s1,
+[O][=C][Branch2][Ring2][=Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][N][O][N][C][C][C][O],O=C(CCC(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO,8.279999999999998,CNHUGIBXGNVURP-UHFFFAOYSA-N,,,,O=C(CCC(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO,
+[C][C][C][C][N][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][N],CCCCNc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(NC2CCC(O)CC2)n1,8.279999999999998,CQFHCAGCNILQLR-UHFFFAOYSA-N,,,CHEMBL5781593,,
+[C][#C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],C#CCC(NC(=O)NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-],8.279999999999998,RJKIJHLQIZZWQR-UHFFFAOYSA-L,,,,C#CCC(NC(=O)NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-],
+[O][=C][Branch2][Ring1][#C][N][C][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][N][C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O-1],O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC(Cc1ccco1)C(=O)[O-],8.279999999999998,XDHPABCLBICMJM-UHFFFAOYSA-L,,,,O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC(Cc1ccco1)C(=O)[O-],
+[C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,8.29,RJKFOVLPORLFTN-UHFFFAOYSA-N,4920.0,This molecule is a corticosteroid hormone.,CHEMBL125608,,
+[C][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][NH2+1][C][C][Branch1][C][NH3+1][C][Branch1][C][N][=O][N][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][S+1][Branch1][C][C][C][=C][S][Ring1][=C][=C][S][Ring2][Ring1][Ring1][C][Branch1][C][C][O][C][Branch2][Ring2][=N][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Ring1][=N][O][C][=C][N][=C][NH1][Ring1][Branch1],Cc1c(N)nc(C(CC(N)=O)[NH2+]CC([NH3+])C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1,8.29,OYVAGSVQBOHSSS-UHFFFAOYSA-Q,,,,Cc1c(N)nc(C(CC(N)=O)[NH2+]CC([NH3+])C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2],O=C([O-])CCCCC1SCC2NC(=O)NC21,8.29,YBJHBAHKTGYVGT-UHFFFAOYSA-M,,,,O=C([O-])CCCCC1SCC2NC(=O)NC21,
+[C][N][C][=C][Branch1][#C][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][Branch2][Ring1][O][C][O][C][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S][=N][Ring2][Ring1][#C],Cn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3ccc4ccccc4n3)cc2)n1,8.29,IQTLAXYGYBJURZ-UHFFFAOYSA-N,,,,Cn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3ccc4ccccc4n3)cc2)n1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1],CC(C)(C)NC(=O)C1CCCC[NH+]1CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1,8.3,GHEDXAXQQMZPLE-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CCCC[NH+]1CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1,
+[C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C],COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,8.3,NOYPYLRCIDNJJB-UHFFFAOYSA-N,5583.0,"This molecule is a parenterally administered folate antagonist that is used as a second line therapy for severe Pneumocystis jirovecii (previously carinii) pneumonia. This molecule therapy has been associated with transient, mild serum enzyme elevations during therapy, but has not been convincingly linked to instances of acute, clinically apparent liver injury.",CHEMBL119,,
+[C][C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][F],CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F,8.3,VEBKSFPYWMOUBR-UHFFFAOYSA-N,,,,CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S][O],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O,8.3,PBCZSGKMGDDXIJ-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O,
+[O][=C][Branch2][Ring1][O][N][C][C][NH2+1][C][C][C][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C(NC1C[NH2+]CCCC1OC(=O)c1ccc(O)cc1)c1ccc(O)cc1,8.3,FZJQHARRQUNVGZ-UHFFFAOYSA-O,,,,O=C(NC1C[NH2+]CCCC1OC(=O)c1ccc(O)cc1)c1ccc(O)cc1,
+[O][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][P][N][=C][Ring2][Ring1][O],O=CC(CC(=O)[O-])NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1,8.3,GOTFAMYWTAZALY-UHFFFAOYSA-M,,,,O=CC(CC(=O)[O-])NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1,
+[O][=C][Branch1][P][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][N][O],O=C(CC1Sc2ccccc2NC1=O)NO,8.3,UKDWCJNGBPZOBU-UHFFFAOYSA-N,6927444.0,"cid is 6927444,compound_name is N-hydroxy-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide,cid_paras is 6927444,Molecular_Weight is 238.27,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 238.04121336,Monoisotopic_Mass is 238.04121336,Topological_Polar_Surface_Area is 104,""Unit"":""Ų"",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 298,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL37719,,
+[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C][C][C][NH2+1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][C][F],COc1ccc(O)c(C(=O)c2ccc(C(=O)OC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F,8.3,VYPRIFLEMOQRJK-UHFFFAOYSA-O,,,,COc1ccc(O)c(C(=O)c2ccc(C(=O)OC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C],C[NH2+]C(C)C(=O)NC(C(=O)N1CC(Oc2ccccc2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C,8.3,QKPXPZYQPBWDHS-UHFFFAOYSA-O,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CC(Oc2ccccc2)CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C,
+[C][NH2+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1],C[NH2+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCC([NH3+])CC1,8.3,MDSVGJAUFNXYRR-UHFFFAOYSA-P,,,,C[NH2+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCC([NH3+])CC1,
+[O][C][=C][C][=C][N][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][O][Ring1][#Branch1][O][C][Ring1][S][=C][Ring2][Ring1][Ring2],Oc1ccc2nc(-c3cccc4c(O)cccc34)oc2c1,8.3,JHOZVRGNIYFYHE-UHFFFAOYSA-N,,,CHEMBL185918,,
+[O][=C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][O],O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2C1=NO,8.3,DDLZLOKCJHBUHD-UHFFFAOYSA-N,,,,O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2C1=NO,
+[C][C][=N][C][Branch2][=Branch1][#Branch2][C][N][C][C][N][Branch2][Branch1][=N][C][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][=N][O][C][=C][Ring1][=Branch2][C][Branch1][C][C][C][C][Ring2][Ring2][Branch2][=O][=C][S][Ring2][Ring2][#C],Cc1nc(CN2CCN(C(C(=O)NC(Cc3ccccc3)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(C=NO)cc3)C(C)C)C2=O)cs1,8.3,PJLSJXTZOMOVBI-UHFFFAOYSA-N,140559486.0,"cid is 140559486,compound_name is N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide,cid_paras is 140559486,Molecular_Weight is 698.9,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 16,Exact_Mass is 698.29202556,Monoisotopic_Mass is 698.29202556,Topological_Polar_Surface_Area is 192,""Unit"":""Ų"",Heavy_Atom_Count is 48,Formal_Charge is 0.0,Complexity is 1170.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 2.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 1.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,Cc1nc(CN2CCN(C(C(=O)NC(Cc3ccccc3)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(C=NO)cc3)C(C)C)C2=O)cs1,
+[C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Ring1][C][O][C][=N][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][Branch1][Ring2][Ring1][C],CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12,8.3,OVCXRBARSPBVMC-UHFFFAOYSA-N,,,CHEMBL194322,,
+[NH3+1][C][Branch1][#Branch2][C][C][C][C][B][Branch1][C][O][O][C][=Branch1][C][=O][O-1],[NH3+]C(CCCCB(O)O)C(=O)[O-],8.3,HFKKMXCOJQIYAH-UHFFFAOYSA-N,,,CHEMBL2348500,,382141.0
+[C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][S][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](Cc1ccc(-c2cccnc2)cc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C,8.3,QPEXKJZILBODNL-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](Cc1ccc(-c2cccnc2)cc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C,
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CSCCC([NH3+])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-],8.3,FRTZBRVIPGPGJH-UHFFFAOYSA-P,,,,CSCCC([NH3+])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)[O-],
+[NH3+1][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CCC(=O)NCC(=O)NCC(=O)[O-])C(=O)[O-],8.3,RWAZIEYJAWTKLB-UHFFFAOYSA-M,6992508.0,"cid is 6992508,compound_name is gamma-L-glutamyl-glycylglycine,cid_paras is 6992508,Molecular_Weight is 260.22,XLogP3 is -3.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 260.08826017,Monoisotopic_Mass is 260.08826017,Topological_Polar_Surface_Area is 166,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is -1,Complexity is 332,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,[NH3+]C(CCC(=O)NCC(=O)NCC(=O)[O-])C(=O)[O-],
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][=C][Ring2][Ring1][S],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(I)c2)c1,8.3,FSQSHDXWJKXBPP-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(I)c2)c1,
+[O][N][=C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],ON=Cc1ccc(-c2ccc(O)cc2)c2ccccc12,8.3,VYQQTWUZKPWPRL-UHFFFAOYSA-N,,,,ON=Cc1ccc(-c2ccc(O)cc2)c2ccccc12,
+[C][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][Ring1][=C],CC(c1ccc[nH]1)C1C(=O)Nc2ccc(NC(N)=O)cc21,8.3,DWVMDONEKWKNJW-UHFFFAOYSA-N,,,,CC(c1ccc[nH]1)C1C(=O)Nc2ccc(NC(N)=O)cc21,
+[N][#C][C][C][=N][N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],N#Cc1cnn2c(Nc3ccccc3)nc(NCc3ccc(Cl)cc3)nc12,8.3,QCVULERVJOYHCP-UHFFFAOYSA-N,24779676.0,"cid is 24779676,compound_name is 2-(4-Chlorobenzylamino)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile,cid_paras is 24779676,Molecular_Weight is 375.8,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 375.0999212,Monoisotopic_Mass is 375.0999212,Topological_Polar_Surface_Area is 90.9,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 523.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL230347,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][=N][=C][Ring2][Ring2][Ring1],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3ccccc3)C[NH2+]2)c1,8.3,GZHSLBYVXGDJDF-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3ccccc3)C[NH2+]2)c1,
+[C][C][Branch2][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][C][C][C][NH2+1][Ring1][P],CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCC[NH2+]1,8.3,JNAHVYVRKWKWKQ-UHFFFAOYSA-O,,,,CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCC[NH2+]1,
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1][F][C][=C][N][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1,8.3,PEGWVOKOYYAQEV-UHFFFAOYSA-O,,,,COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1,
+[C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][C][N][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][#C][C][C][C][C][C][Ring1][Branch1],CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1,8.3,XQVVPGYIWAGRNI-UHFFFAOYSA-O,,,,CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1,
+[C][O][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][NH1][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1,8.3,XKFTZKGMDDZMJI-UHFFFAOYSA-O,,,,COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2C1)c1ccccc1,
+[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][Branch1][C][O][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,8.3,JYGXADMDTFJGBT-UHFFFAOYSA-N,3640.0,This molecule is a 21-hydroxy steroid.,CHEMBL1730629,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C],O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,8.3,HHFBDROWDBDFBR-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,
+[N][C][=Branch1][C][=O][N][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][Ring1][=Branch1],NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCC[NH2+]C1,8.3,IAYGCINLNONXHY-UHFFFAOYSA-O,,,,NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCC[NH2+]C1,
+[O][=C][N][=C][C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch2][Ring1][Ring2][C][C][=C][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][C][=C][Ring1][O][F][C][=C][C][Branch1][C][F][=C][C][=C][O][C][Ring1][Branch1][=C][Ring2][Ring1][=N][Ring1][#Branch2],O=C1N=CCC=C1c1c(C(=O)[O-])n(Cc2cc3c(=O)[nH]cnc3cc2F)c2cc(F)c3ccoc3c12,8.3,OWAIKHBGLWTFCW-UHFFFAOYSA-M,,,,O=C1N=CCC=C1c1c(C(=O)[O-])n(Cc2cc3c(=O)[nH]cnc3cc2F)c2cc(F)c3ccoc3c12,
+[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1],Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)[O-])c1,8.3,QIGYDDWEDSMCSH-UHFFFAOYSA-M,,,,Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)[O-])c1,
+[N][=C][C][C][C][C][C][Ring1][Ring1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O],N=CC1CC2CC2N1C(=O)C([NH3+])C12CC3CC(CC(O)(C3)C1)C2,8.3,KMSQNYQXZPWGMJ-UHFFFAOYSA-O,,,,N=CC1CC2CC2N1C(=O)C([NH3+])C12CC3CC(CC(O)(C3)C1)C2,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][=C][Ring2][Ring2][Ring1],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2[NH2+]CN(Cc3ccccc3)C2=O)c1,8.3,HZWNNIVRFLRAQW-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2[NH2+]CN(Cc3ccccc3)C2=O)c1,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,8.3,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][N][C][C][C][C][C][C][Ring1][=Branch1][NH3+1][=N][C][=C][Ring1][=C][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch2],Cc1cccc(Nc2nc(NC3CCCCC3[NH3+])ncc2C(N)=O)c1,8.3,NZNTWOVDIXCHHS-UHFFFAOYSA-O,,,,Cc1cccc(Nc2nc(NC3CCCCC3[NH3+])ncc2C(N)=O)c1,
+[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][Ring1][=Branch2][N][C][C][Branch1][C][C][N][C][Ring1][=Branch2][=O][=N][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][#Branch2],Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NCC(C)NC5=O)n2)cn1,8.3,CMWRPDHVGMHLSZ-UHFFFAOYSA-N,,,CHEMBL5665469,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][N][=C][Branch1][N][N][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][Branch1][C][C][C][Ring2][Ring1][O][=O],Cn1c(=O)c2c(nc(N3CCCC([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O,8.3,XJNKUWDMCBZMTG-UHFFFAOYSA-O,,,,Cn1c(=O)c2c(nc(N3CCCC([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O,
+[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][N][N][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1][=NH1+1][C][=C][Branch1][C][Br][C][Ring1][=C][=O],N#Cc1ccccc1Cn1c(N2CCCC([NH3+])C2)[nH+]cc(Br)c1=O,8.3,GGCILSXUAHLDMF-UHFFFAOYSA-P,,,,N#Cc1ccccc1Cn1c(N2CCCC([NH3+])C2)[nH+]cc(Br)c1=O,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch2][Ring2][Branch1][C][=C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=O][N][Ring2][Ring1][=C],CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2,8.3,SNCZSOMZWKLZNB-UHFFFAOYSA-N,,,CHEMBL497075,,
+[O][=C][NH1][C][=C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][N][N][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][Branch1],O=c1[nH]c2cc(C[NH+]3CCCC3)ccc2n2cccc12,8.3,ZLYVTQGSZRQZLA-UHFFFAOYSA-O,,,,O=c1[nH]c2cc(C[NH+]3CCCC3)ccc2n2cccc12,
+[C][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][NH1][Ring1][N][C][C][C][NH2+1][Ring1][P],CC1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1,8.3,JNAHVYVRKWKWKQ-UHFFFAOYSA-O,,,,CC1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1,
+[C][C][=C][C][Branch2][Branch1][=C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Branch1][C][O][C][Ring2][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring2][Branch1][F],Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c3ccc3c4CN(S(C)(=O)=O)CC3)=C(O)C2C(C)(C)C)ccc1F,8.3,YRWZNTIWOPXYQZ-UHFFFAOYSA-N,,,,Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c3ccc3c4CN(S(C)(=O)=O)CC3)=C(O)C2C(C)(C)C)ccc1F,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][N][Ring1][P][C][Branch1][C][O][N][C][=C][N][=C][Ring1][Branch1][Ring2][Ring1][N],CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(O)n2ccnc21,8.3,GXIUCGMCDDRXRX-UHFFFAOYSA-N,,,,CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(O)n2ccnc21,
+[C][C][Branch1][C][C][O][C][C][O][C][Branch1][O][C][O][S][Branch1][C][N][=Branch1][C][=O][=O][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=N][C][Ring1][P][O][Ring2][Ring1][Branch1],CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,8.3,KJADKKWYZYXHBB-UHFFFAOYSA-N,,,,CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,
+[C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][C][C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][C][O][=C][Ring1][=C][O][C][Branch1][C][O][C][Ring2][Ring1][O][O],CCNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O,8.3,NOCNCHHJBSJZFZ-UHFFFAOYSA-N,,,,CCNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O,
+[O][=C][NH1][C][Branch1][N][C][NH1+1][C][C][C][Branch1][C][O][C][Ring1][=Branch1][=N][C][=C][Ring1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2],O=c1[nH]c(C[NH+]2CCC(O)C2)nc2c1sc1ccc(Cl)cc12,8.3,DSUSQUXNJRQJMI-UHFFFAOYSA-O,,,,O=c1[nH]c(C[NH+]2CCC(O)C2)nc2c1sc1ccc(Cl)cc12,
+[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=Branch2][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][O][NH1][Ring1][=C][C][=Branch1][C][=O][N][=C][C][Ring1][S],CC(C)(C)c1nc2c3c(c4cc(F)ccc4c2[nH]1)C(=O)N=CC3,8.3,GUMZYMMHHKLMRT-UHFFFAOYSA-N,,,,CC(C)(C)c1nc2c3c(c4cc(F)ccc4c2[nH]1)C(=O)N=CC3,
+[C][O][C][=C][C][=C][C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][=C][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Ring2][O][C][C][C][C][C][Ring1][Branch1],COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1,8.3,YUTTWVBLGONANE-UHFFFAOYSA-N,,,CHEMBL1096812,,219630.0
+[NH3+1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C],[NH3+]CC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1,8.3,IYQSFRNHWXBIKV-UHFFFAOYSA-O,,,,[NH3+]CC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1,
+[C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch1][=C][N][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S],Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1,8.3,ZBNZXTGUTAYRHI-UHFFFAOYSA-O,72199624.0,"This molecule is a tertiary ammonium ion that is the conjugate acid of dasatinib, resulting from the protonation of the piperazine tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a dasatinib (anhydrous).",,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1,
+[C][N][C][=C][Branch2][Ring2][C][C][C][=N][N][C][Branch1][C][N][=C][Branch1][C][Br][C][Branch1][N][C][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1][=N][C][=Ring2][Ring1][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1],Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCC([NH3+])C4)nc23)cn1,8.3,CKLKHZYNDIKOOE-UHFFFAOYSA-O,,,,Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCC([NH3+])C4)nc23)cn1,
+[C][N+1][C][C][Branch2][Ring2][=Branch2][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][NH2+1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][NH2+1][C][Branch1][#Branch2][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][Ring1][S][C][NH2+1][Ring2][Ring1][N],C[N+]1CC(C2CCC3C(C2)[NH2+]C2C(C(N)=O)C[NH2+]C([NH2+]C4CCCCC4)C32)C[NH2+]1,8.3,RJTXQXPXVFAGNT-UHFFFAOYSA-R,,,,C[N+]1CC(C2CCC3C(C2)[NH2+]C2C(C(N)=O)C[NH2+]C([NH2+]C4CCCCC4)C32)C[NH2+]1,
+[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N+1][Branch2][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring2][#Branch2][O],CCC(C)C1(NC(C)=O)CC[N+](C(CCc2ccccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)C1O,8.3,HPOGLZSRUQXZSM-UHFFFAOYSA-O,,,,CCC(C)C1(NC(C)=O)CC[N+](C(CCc2ccccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)C1O,
+[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][S][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[O-])n2Cc1cccc([N+](=O)[O-])c1,8.3,GSLYMWYBFBXULD-UHFFFAOYSA-M,,,,CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[O-])n2Cc1cccc([N+](=O)[O-])c1,
+[C][=C][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch2][Ring2][#Branch2][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],C=CCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(Br)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C,8.3,SCBLWEFHRVDOAJ-UHFFFAOYSA-O,,,,C=CCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(Br)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C,
+[C][=C][N][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][NH2+1][C][C][Ring1][#Branch2][C][Ring1][=Branch1],c1cnc2cc3c(cc2n1)C1C[NH2+]CC3C1,8.3,JQSHBVHOMNKWFT-UHFFFAOYSA-O,59228858.0,This molecule is an organic cation obtained by protonation of the secondary amino group of varenicline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a varenicline.,,c1cnc2cc3c(cc2n1)C1C[NH2+]CC3C1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][O][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][Ring2],Cc1ccccc1C(CC(=O)[O-])NC(=O)c1cc(OCC(O)C(C)(C)C)n(-c2ccccc2F)n1,8.3,PUJVTKSRQZHCAT-UHFFFAOYSA-M,,,,Cc1ccccc1C(CC(=O)[O-])NC(=O)c1cc(OCC(O)C(C)(C)C)n(-c2ccccc2F)n1,
+[C][C][Branch1][C][C][C][C][Branch2][N][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][=C][C][C][C][C][Branch1][C][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Branch2][Ring1][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C1(C)CCCC=CCCCC(C)(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1)C(N)=O,8.3,JMJJSOOBXRETDR-UHFFFAOYSA-S,,,,CC(C)CC(NC(=O)C1(C)CCCC=CCCCC(C)(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1)C(N)=O,
+[N][C][=N][N+1][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][C][=C][C][=C][Branch1][C][F][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2],Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3cccc(F)c3c2[nH]1,8.3,OWLAKERMHYDWTB-UHFFFAOYSA-O,,,,Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3cccc(F)c3c2[nH]1,
+[C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=N][C][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][O][Ring2][Ring1][C],CC(=O)NC(Cc1ccc(F)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.3,FBJQDUYQPYABBR-UHFFFAOYSA-O,,,,CC(=O)NC(Cc1ccc(F)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][#Branch2][C][=C][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][P][C][Ring2][Ring1][=N][=N][Ring2][Ring1][P][=C][Ring2][Ring2][#Branch1],CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c1,8.3,WFDHLKUQFQCHKF-UHFFFAOYSA-N,,,CHEMBL2177836,,366629.0
+[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][N][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Ring1][O][C],COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2[NH2+]Cc3ccccc3C2c2ccccc2)c1OC,8.3,DGUZGJLDSZTPQB-UHFFFAOYSA-O,,,,COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N2[NH2+]Cc3ccccc3C2c2ccccc2)c1OC,
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][N][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)[O-])c3)cnc2[nH]1,8.3,QEODWPGJXCSBCR-UHFFFAOYSA-M,,,,CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)[O-])c3)cnc2[nH]1,
+[C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][Ring1][S][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][=C][Ring2][Ring1][P],C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(C[NH+]4CCCCC4)ccc3n2C2CCC(CO)CC2)c1,8.3,LWJAHJMKAARBCO-UHFFFAOYSA-O,,,,C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(C[NH+]4CCCCC4)ccc3n2C2CCC(CO)CC2)c1,
+[C][C][C][NH1][C][=N][C][Branch1][#Branch2][S][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][=C][N][C][C][C][Branch1][C][NH3+1][C][Ring1][Ring2][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][#Branch1][Cl],CCc1[nH]c2nc(Sc3cncnc3)nc(N3CC4C([NH3+])C4C3)c2c1Cl,8.3,OOKWYXHTSPTWDS-UHFFFAOYSA-O,,,,CCc1[nH]c2nc(Sc3cncnc3)nc(N3CC4C([NH3+])C4C3)c2c1Cl,
+[C][O][C][=C][C][=C][Branch2][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch1][S][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring2][#C],COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1,8.3,ISPKWTLKQCPKQN-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)CC2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1,
+[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Branch1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][N][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring2][=Branch1],CCN(CC)C(=O)Oc1ccc(CC2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1,8.3,IQZAPWUUBMPSLO-UHFFFAOYSA-N,,,,CCN(CC)C(=O)Oc1ccc(CC2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1,
+[C][O][C][=C][N][=C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][S][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][N][C][Ring1][#Branch1][=O],COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O,8.3,GMIKNOQZLHKCFH-UHFFFAOYSA-N,,,CHEMBL2203563,,368787.0
+[C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][Branch1][S][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][N][Ring2][Ring1][#Branch1][C][C][C][=C][C][Ring1][Branch1],CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1C1CC=CC1,8.3,MHUHRHWNOWDSKQ-UHFFFAOYSA-N,,,,CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1C1CC=CC1,
+[C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][Branch1][#C][N][C][=C][N][=C][Ring1][Branch1][C][=C][S][C][=N][Ring1][Branch1][N][=C][Ring1][S][N][Ring2][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3cscn3)nc2N1C1CCCC1,8.3,HGHXLCCYGNWFLX-UHFFFAOYSA-N,,,,CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3cscn3)nc2N1C1CCCC1,
+[C][C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O][S][C][=Ring1][S][C][=C][C][=N][C][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N],Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,8.3,STUWGJZDJHPWGZ-UHFFFAOYSA-N,56649450.0,This molecule is a proline derivative.,,Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][S][C][=Branch1][C][=O][O-1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][=N][Ring2][Ring2][Branch1],COc1ccc(-c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc(C(N)=[NH2+])cc2)n1,8.3,KPACBFJTZSMBKD-UHFFFAOYSA-N,6916933.0,"cid is 6916933,compound_name is 2-[2-[(4-Carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid,cid_paras is 6916933,Molecular_Weight is 533.6,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 10,Exact_Mass is 533.22743373,Monoisotopic_Mass is 533.22743373,Topological_Polar_Surface_Area is 188,""Unit"":""Ų"",Heavy_Atom_Count is 39,Formal_Charge is 0,Complexity is 884,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(-c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc(C(N)=[NH2+])cc2)n1,
+[C][C][C][C][S][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][S][=N][C][=Ring2][Ring1][Branch1][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2],CCCc1sc(-c2ccc(OC)c(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1,8.3,VWMTUHOSEYDVPP-UHFFFAOYSA-N,,,CHEMBL2426574,,393116.0
+[C][C][Branch1][C][C][Branch1][C][C][C][C][NH2+1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],CC(C)(C)CC1[NH2+]C(C(=O)Nc2ccc(C(N)=O)cc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12,8.3,KALNCVZAFDQICX-UHFFFAOYSA-O,,,,CC(C)(C)CC1[NH2+]C(C(=O)Nc2ccc(C(N)=O)cc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12,
+[N][C][=N][C][Branch1][#Branch1][N][C][C][=C][Ring1][Ring1][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][C],Nc1nc(NC2C=C2)cc(-c2cccc(Cl)c2Cl)n1,8.3,NXWYKAHWBHHVDZ-UHFFFAOYSA-N,,,,Nc1nc(NC2C=C2)cc(-c2cccc(Cl)c2Cl)n1,
+[C][NH1+1][C][C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O],C[NH+]1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1,8.3,IKUFKDGKRLMXEX-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1,
+[C][C][=C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch1][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2,8.3,AMWZXPSBURRZMG-UHFFFAOYSA-N,,,CHEMBL3235353,,416871.0
+[C][C][=N][C][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],Cc1nc(-c2nc3cc(Cl)ccc3[nH]2)c(C)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)[O-],8.3,CTTJHLOYHQRQKO-UHFFFAOYSA-M,,,,Cc1nc(-c2nc3cc(Cl)ccc3[nH]2)c(C)c(-c2ccccc2)c1C(OC(C)(C)C)C(=O)[O-],
+[C][C][#C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][C][N][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][Branch1][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S],CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CCCC)C(F)(F)F)cc1,8.3,SZLADRLRQZZJBM-UHFFFAOYSA-N,,,,CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CCCC)C(F)(F)F)cc1,
+[N][C][=C][C][=C][Branch2][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#Branch2][C][=N][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N][C][=N][Ring2][Ring2][Branch1],Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccnc3)CC2)cn1,8.3,WSCXEOSPTMGMGQ-UHFFFAOYSA-N,,,CHEMBL3319549,,425017.0
+[C][C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][C][=C][Ring1][Ring1][=N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCC(c1cccc(C2C=C2)n1)N1C(=O)C(C)(CC(=O)[O-])CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,8.3,DSEWJATZCRAIGY-UHFFFAOYSA-M,,,,CCC(c1cccc(C2C=C2)n1)N1C(=O)C(C)(CC(=O)[O-])CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,
+[C][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring2][=O],Cn1ccnc1C1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O,8.3,NPWGFJCNOCYDSO-UHFFFAOYSA-N,,,,Cn1ccnc1C1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][#C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O],CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)O,8.31,QHVIUNDCBSHIAD-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)O,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,8.31,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,8.31,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][N+1][C][C][N][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][#C],C[N+]1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,8.31,QDHKQEGJWDMZGT-UHFFFAOYSA-N,,,,C[N+]1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,
+[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][S],Cc1cc(C)c(S(=O)(=O)NC(C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1,8.31,NMWIJNGJMPMFQG-UHFFFAOYSA-N,,,,Cc1cc(C)c(S(=O)(=O)NC(C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1,
+[C][O][C][=C][C][=N][N][=C][C][Branch2][Ring1][P][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring1][P][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C],COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(C)c3)c2cc1OC,8.31,PPAWFHDEPAUENY-UHFFFAOYSA-N,,,CHEMBL1956250,,345257.0
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,8.32,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[C][C][=N][C][Branch2][=Branch1][#Branch2][C][O][C][=C][C][=C][Branch2][Branch1][N][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring2][Branch2][=C][S][Ring2][Ring2][#C],Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC34)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1,8.32,JORVRJNILJXMMG-UHFFFAOYSA-N,,,,Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC34)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1,
+[C][=C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][Branch1][=N][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Ring2][Ring1][C][Ring1][=C],C=C1CCC(O)CC1CCC1CCCC2(C)C(C(C)CCCC(C)C)CCC12,8.32,AQHYZJONIZNLTF-UHFFFAOYSA-N,,,,C=C1CCC(O)CC1CCC1CCCC2(C)C(C(C)CCCC(C)C)CCC12,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][C][C][C][Branch1][=C][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C][Ring1][#C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1],CN(C)C(=O)C(C1CCC(c2ccc3ncnn3c2)CC1)C([NH3+])C(=O)N1CCC(F)(F)C1,8.32,JNAZOMVWUGPITI-UHFFFAOYSA-O,,,,CN(C)C(=O)C(C1CCC(c2ccc3ncnn3c2)CC1)C([NH3+])C(=O)N1CCC(F)(F)C1,
+[N][C][=N][C][Branch1][C][Cl][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][N][O][C][C][N+1][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][S][Cl][=N][Ring2][Ring1][Branch2],Nc1nc(Cl)cc(-c2cc(OCC[N+]3CCOCC3)c(Cl)cc2Cl)n1,8.32,VNAKYEBIKLBSMG-UHFFFAOYSA-N,,,,Nc1nc(Cl)cc(-c2cc(OCC[N+]3CCOCC3)c(Cl)cc2Cl)n1,
+[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2],CCOc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1,8.32,RFRZSMIYYCXYNL-UHFFFAOYSA-N,44590680.0,"This molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a Hsp90 inhibitor. It is a member of monochlorobenzenes, an aromatic ether, a member of resorcinols and a member of thiadiazoles.",CHEMBL517583,,189556.0
+[C][C][N][C][=Branch1][C][=O][C][O][C][Branch2][=Branch1][#Branch2][N][C][=N][C][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][=N][C][Branch1][C][O][C][Ring2][Branch1][Ring1][O],CCNC(=O)C1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)C(O)C1O,8.32,ZOTHAEBAWXWVID-UHFFFAOYSA-N,9833519.0,"This molecule has been used in trials studying the treatment of Pulmonary Disease, Chronic Obstructive.",,CCNC(=O)C1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)C(O)C1O,
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][NH1][N][=C][Branch1][Ring1][O][C][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][Branch1][F],CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F,8.32,PFHJLTOLXWXCJH-UHFFFAOYSA-N,,,CHEMBL1822067,,333260.0
+[C][C][C][=C][C][=C][C][Branch2][Ring1][=N][C][Branch1][Branch1][S][C][C][NH3+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2],CCc1cccc(C(SCC[NH3+])(c2ccccc2)c2cccc(O)c2)c1,8.32,LKEJFEOGGYEWTI-UHFFFAOYSA-O,,,,CCc1cccc(C(SCC[NH3+])(c2ccccc2)c2cccc(O)c2)c1,
+[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=N][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,8.32,IAFNAEGXTKTGHN-UHFFFAOYSA-N,,,CHEMBL2387224,,386719.0
+[NH2+1][=C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring1][S],[NH2+]=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,8.32,UHDGCWIWMRVCDJ-UHFFFAOYSA-O,21868284.0,"cid is 21868284,compound_name is 4-Amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydron,cid_paras is 21868284,Molecular_Weight is 244.22,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 244.09334556,Monoisotopic_Mass is 244.09334556,Topological_Polar_Surface_Area is 129,""Unit"":""Ų"",Heavy_Atom_Count is 17,Formal_Charge is 1,Complexity is 383.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 2,Compound_Is_Canonicalized is Yes",,[NH2+]=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,
+[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][N],Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1,8.32,BHSHXBRDUHHNCK-UHFFFAOYSA-N,,,CHEMBL2401983,,388809.0
+[C][C][NH2+1][C][Branch2][Ring1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][Branch1][C][O][C][Ring1][P][O],CC1[NH2+]C(c2cn(-c3ccccc3)nn2)C(O)C1O,8.32,HPPFSIKUULBMIZ-UHFFFAOYSA-O,,,,CC1[NH2+]C(c2cn(-c3ccccc3)nn2)C(O)C1O,
+[C][=C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],C=CCN1C(=O)N(CC=C)C(Cc2ccccc2)C(O)C(O)C1Cc1ccccc1,8.33,IWJSQELMWLOYSO-UHFFFAOYSA-N,,,,C=CCN1C(=O)N(CC=C)C(Cc2ccccc2)C(O)C(O)C1Cc1ccccc1,
+[C][C][Branch1][=Branch2][C][=C][C][=Branch1][C][=O][C][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C=CC(=O)C=O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,8.33,NOXVWFAAXREWMI-UHFFFAOYSA-N,,,,CC(C=CC(=O)C=O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,
+[O][C][Branch1][#C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][O],OC(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1,8.33,CQLYFUMAOJXWCO-UHFFFAOYSA-N,,,CHEMBL177495,,104518.0
+[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],Cc1nc2ccccc2n1CCNC(=O)CC(C(=O)NC(CO)CC(=O)[O-])C(C)C,8.33,LAXUUUDZAVTGRW-UHFFFAOYSA-M,,,,Cc1nc2ccccc2n1CCNC(=O)CC(C(=O)NC(CO)CC(=O)[O-])C(C)C,
+[C][C][=C][C][=C][Branch2][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch2],Cc1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)c2cc(C)on2)cc1,8.33,KVWOEKNSWWTEAJ-UHFFFAOYSA-N,,,,Cc1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)c2cc(C)on2)cc1,
+[O][=C][Branch2][Ring2][Branch2][C][N][C][C][C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][Ring2][Ring1][Branch1][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N],O=C(CN1CCCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC2CC(C1)c1cccc(=O)n1C2,8.33,FLGSVBQCPOVGER-UHFFFAOYSA-N,,,,O=C(CN1CCCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC2CC(C1)c1cccc(=O)n1C2,
+[C][C][C][=C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC1C=CC(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)C(=O)N1c1ccc(F)cc1,8.33,HZDJZVYWXQOLQU-UHFFFAOYSA-N,,,,CC1C=CC(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)C(=O)N1c1ccc(F)cc1,
+[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][C][=N][N][C][Branch2][Ring1][Ring2][C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][=N][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C][O][C],COc1ccc(Cc2nn3c(C(CCCc4ccccc4)C(C)O)nc(C)c3c(=O)[nH]2)cc1OC,8.33,MYTWFJKBZGMYCS-UHFFFAOYSA-N,142147693.0,"cid is 142147693,compound_name is 2-[(3,4-dimethoxyphenyl)methyl]-7-[(3S)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one,cid_paras is 142147693,Molecular_Weight is 476.6,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 10,Exact_Mass is 476.24235551,Monoisotopic_Mass is 476.24235551,Topological_Polar_Surface_Area is 98,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 728.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(Cc2nn3c(C(CCCc4ccccc4)C(C)O)nc(C)c3c(=O)[nH]2)cc1OC,
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C[NH3+])C(C)C)C(C)C)C(C)CC)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-])C(C)CC,8.33,LGEPFXJXJQGRAZ-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)CNC(=O)C[NH3+])C(C)C)C(C)C)C(C)CC)C(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-])C(C)CC,
+[C][C][Branch1][C][C][=C][C][NH1+1][C][C][=C][Branch1][C][Cl][C][=C][C][NH1][C][=Branch1][C][=S][N][Branch1][=Branch1][C][Ring1][O][=Ring1][=Branch1][C][C][Ring1][#C][C],CC(C)=CC[NH+]1Cc2c(Cl)ccc3[nH]c(=S)n(c23)CC1C,8.34,ZNFFMCYSMBXZQU-UHFFFAOYSA-O,,,,CC(C)=CC[NH+]1Cc2c(Cl)ccc3[nH]c(=S)n(c23)CC1C,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2,8.34,HNEIRZJZTYYDES-UHFFFAOYSA-N,,,,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2,
+[F][C][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C],FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1,8.34,HGVNLRPZOWWDKD-UHFFFAOYSA-N,11647372.0,"This molecule is a triamino-1,3,5-triazine that is 1,3,5-triazine in which two of the hydrogens have been replaced by morpholin-4-yl groups while the third hydrogen has been replaced by a 2-(difluoromethyl)benzimidazol-1-yl group. It is an inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, a member of benzimidazoles, a triamino-1,3,5-triazine and an organofluorine compound.",CHEMBL586702,,
+[C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch2][Branch1][C][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],CNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C,8.34,TXYBNSUGKNIMSP-UHFFFAOYSA-O,,,,CNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C,
+[C][C][O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][Cl][C][Branch1][C][F][=C][Ring1][S],CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1,8.34,VNBRGSXVFBYQNN-UHFFFAOYSA-N,24794418.0,This molecule is an aromatic amide.,CHEMBL460702,,
+[O][=C][N][C][C][C][C][C][C][Ring1][=Branch1],O=CNC1CCCCC1,8.34,SWGXDLRCJNEEGZ-UHFFFAOYSA-N,13017.0,"This molecule is a member of the class of formamides that is cyclohexane substituted by a formamido group. It has a role as a mouse metabolite. It is a member of formamides and an alicyclic compound. It is functionally related to a formamide., This molecule is a natural product found in Vitis vinifera and Euglena gracilis with data available.",CHEMBL46778,,
+[C][C][=C][C][=C][Branch2][Branch1][Ring2][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch1],Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1,8.34,MVCOAUNKQVWQHZ-UHFFFAOYSA-O,,,,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1,
+[O][=C][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][NH2+1][C][C][C][C][C][C][C][C][C][C][C][C][NH2+1][C][C][C][C][C][NH1][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][Ring1][O],O=c1ccc2c([nH]1)CCCC2[NH2+]CCCCCCCCCCCC[NH2+]C1CCCc2[nH]c(=O)ccc21,8.349999999999998,VFFGYPZORQBRNM-UHFFFAOYSA-P,,,,O=c1ccc2c([nH]1)CCCC2[NH2+]CCCCCCCCCCCC[NH2+]C1CCCc2[nH]c(=O)ccc21,
+[C][C][N][C][=Branch1][C][=O][C][=N][O][C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][Ring1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,8.349999999999998,JXPCDMPJCKNLBY-UHFFFAOYSA-N,,,CHEMBL252124,,
+[C][C][=Branch1][C][=O][N][C][C][NH2+1][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC(=O)NCC1[NH2+]C(C)C(O)C(O)C1O,8.349999999999998,PCXCXTZASITUBF-UHFFFAOYSA-O,,,,CC(=O)NCC1[NH2+]C(C)C(O)C(O)C1O,
+[C][C][Branch1][C][C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1],CC(C)c1c(S(=O)(=O)N2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-],8.349999999999998,XLVZRBHNHHAPDT-UHFFFAOYSA-M,,,,CC(C)c1c(S(=O)(=O)N2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-],
+[C][C][C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][Branch1][C][C][C],CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C,8.349999999999998,XJLATMLVMSFZBN-UHFFFAOYSA-N,,,CHEMBL67311,,36076.0
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,8.349999999999998,YMARZQAQMVYCKC-UHFFFAOYSA-N,,,CHEMBL195725,,
+[N][#C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2][N][=N][Ring1][=C][=C][Ring2][Ring1][Ring2],N#Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1,8.349999999999998,SUOSUWXLPRQCMG-UHFFFAOYSA-N,,,CHEMBL2414070,,390860.0
+[O][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2[nH]1,8.349999999999998,YWFDAAMTUBHJGI-UHFFFAOYSA-N,,,CHEMBL3086091,,396923.0
+[C][C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C,8.349999999999998,GEANBHANAKKWSL-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring2][#Branch2][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][C][C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][C][Ring2][Ring1][S],NC(=[NH2+])N1CCCC(CC(CO)NC(=O)CN2CCCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1,8.359999999999998,YSLUUYILKDJPSI-UHFFFAOYSA-O,,,,NC(=[NH2+])N1CCCC(CC(CO)NC(=O)CN2CCCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1,
+[O][=C][Branch1][#C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],O=C(NCc1c(F)cccc1Cl)C(OCc1ccccc1)C(O)C(O)C(OCc1ccccc1)C(=O)NC1c2ccccc2CC1O,8.359999999999998,BVPTXJDSYPTXMO-UHFFFAOYSA-N,,,,O=C(NCc1c(F)cccc1Cl)C(OCc1ccccc1)C(O)C(O)C(OCc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N],Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1,8.359999999999998,BOQNSWFZUHQNRG-UHFFFAOYSA-N,,,CHEMBL476351,,181880.0
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][N][=C][Ring1][P][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1,8.359999999999998,XRSKAWJXBDACRF-UHFFFAOYSA-N,,,CHEMBL127944,,74906.0
+[C][C][=C][C][Branch2][Ring1][#Branch2][C][N][=C][N][Branch1][P][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][N][=Ring1][#C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][S],Cc1cc(-c2ncn(CC3CCC(C(=O)[O-])CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1,8.359999999999998,PBYUEXSDWHTFAM-UHFFFAOYSA-M,,,,Cc1cc(-c2ncn(CC3CCC(C(=O)[O-])CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1,
+[O][C][Branch2][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][O][C][C][C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][C][Ring1][P],OC(c1ncc(-c2ccccn2)o1)C1CCc2cc(Oc3ccccc3)ccc2C1,8.359999999999998,HNDDBEODXBNDLJ-UHFFFAOYSA-N,,,,OC(c1ncc(-c2ccccn2)o1)C1CCc2cc(Oc3ccccc3)ccc2C1,
+[C][N][Branch1][#Branch2][C][C][C][O][C][C][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring1][P][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],CN(CC1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc3c(=O)c2c1,8.359999999999998,IVWIPVHBADPMSP-UHFFFAOYSA-O,,,,CN(CC1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc3c(=O)c2c1,
+[C][C][=C][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch2][=C][C][=C][Ring2][Ring2][Ring2][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][N][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],Cc1cc(C(=O)NS(=O)(=O)c2ccc(NC(CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)[O-])nn12,8.359999999999998,BNBDPYUSBJEPGX-UHFFFAOYSA-N,,,,Cc1cc(C(=O)NS(=O)(=O)c2ccc(NC(CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)[O-])nn12,
+[C][=C][C][=C][Branch2][Ring1][S][C][NH1+1][C][C][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][Ring1][N][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],c1ccc(C[NH+]2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1,8.359999999999998,WKWXJWGOAKGEEM-UHFFFAOYSA-O,,,,c1ccc(C[NH+]2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1,
+[N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][=N][Ring1][=C][=C][Ring2][Ring1][Ring2],N#Cc1cccc(-c2csc(Nc3cc(F)ccc3O)n2)c1,8.359999999999998,WLSORBAAVBPTGJ-UHFFFAOYSA-N,,,,N#Cc1cccc(-c2csc(Nc3cc(F)ccc3O)n2)c1,
+[C][C][C][C][C][Branch2][#Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][N][C][Branch1][C][C][=NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)[NH2+]CC(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(C)=[NH2+])C(C)C)C(=O)[O-],8.359999999999998,BRRGGOJVOAPNLI-UHFFFAOYSA-O,,,,CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)[NH2+]CC(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(C)=[NH2+])C(C)C)C(=O)[O-],
+[C][C][O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][=N][C][Ring1][=N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O],CC1OC(c2cccc(O)c2O)=NC1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O,8.359999999999998,LHJFXHHBUCCXIF-UHFFFAOYSA-N,,,,CC1OC(c2cccc(O)c2O)=NC1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O,
+[N][#C][N][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=NH1+1][C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2],N#CNC(Nc1ccncc1)=[NH+]Cc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1,8.359999999999998,OSHZYJJYBZWSLR-UHFFFAOYSA-O,,,,N#CNC(Nc1ccncc1)=[NH+]Cc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1,
+[O][=C][N][=C][C][=N][C][Branch1][=C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Branch1][=Branch2][C][C][=C][N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][=Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=c1ncc2nc(Sc3ccc(F)cc3F)c(C3C=CNC=C3)cc2n1-c1c(Cl)cccc1Cl,8.37,NDPGJRZOYSPXRR-UHFFFAOYSA-N,23586008.0,"cid is 23586008,compound_name is 1-(2,6-Dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-7-(1,4-dihydropyridin-4-yl)pyrido[3,2-d]pyrimidin-2-one,cid_paras is 23586008,Molecular_Weight is 515.4,XLogP3 is 6.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 514.023344,Monoisotopic_Mass is 514.023344,Topological_Polar_Surface_Area is 82.9,""Unit"":""Ų"",Heavy_Atom_Count is 34,Formal_Charge is 0,Complexity is 826.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=c1ncc2nc(Sc3ccc(F)cc3F)c(C3C=CNC=C3)cc2n1-c1c(Cl)cccc1Cl,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][Ring1][#C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][C][Ring1][=Branch1],CN(C)C(=O)C(c1ccc(-c2ccc3ncnn3c2)cc1)C([NH3+])C(=O)N1CCC(F)C1,8.37,ZNHVIJAGMFQGMS-UHFFFAOYSA-O,,,,CN(C)C(=O)C(c1ccc(-c2ccc3ncnn3c2)cc1)C([NH3+])C(=O)N1CCC(F)C1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,8.37,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,8.37,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,8.37,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,8.37,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[O][=C][Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][O],O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCCCC1CO,8.37,YRBBTAYHOWGHHS-UHFFFAOYSA-N,,,,O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCCCC1CO,
+[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=N][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C][C][C][Ring2][Ring2][Branch2],CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,8.37,GAAHSFKFIMENOG-UHFFFAOYSA-N,,,CHEMBL508307,,173673.0
+[NH3+1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1],[NH3+]CCc1c[nH]c2ccc(O)cc12,8.37,QZAYGJVTTNCVMB-UHFFFAOYSA-O,4048638.0,This molecule is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin.,,[NH3+]CCc1c[nH]c2ccc(O)cc12,
+[NH3+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][S][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][=N][N][Ring1][Branch1][C][C][NH1][N][=C][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][N][Cl],[NH3+]Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2[nH]nc3ncccc23)c1Cl,8.37,CUYHWBGVPXGMKQ-UHFFFAOYSA-O,,,,[NH3+]Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2[nH]nc3ncccc23)c1Cl,
+[C][C][C][C][N][C][=N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Branch1][=N][C][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2],CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC([NH3+])CC3)c2n1,8.37,OGEBRHQLRGFBNV-UHFFFAOYSA-O,,,,CCCCNc1ncc2c(-c3ccc(F)cc3)nn(CC3CCC([NH3+])CC3)c2n1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][Branch2][NH2+1][C][C][Branch1][C][N][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],NC(=[NH2+])c1ccc(CNC(=O)C2CCN2C(=O)C([NH2+]CC(N)=O)C2CCCCC2)cc1,8.37,HGGAEWPXSYIPSZ-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCN2C(=O)C([NH2+]CC(N)=O)C2CCCCC2)cc1,
+[C][C][=C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][O][C][NH1+1][C][C][C][C][Ring1][Branch1][C][O][C][=C][Ring1][=C][=C][Ring2][Ring1][S],Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(C[NH+]3CCCC3CO)cc2)c1,8.37,NPUXORBZRBIOMQ-UHFFFAOYSA-O,,,,Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(C[NH+]3CCCC3CO)cc2)c1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][NH2+1][C][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)[NH2+]CC(=O)[O-],8.38,CDPROXZBMHOBTQ-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)[NH2+]CC(=O)[O-],
+[C][C][=C][N][=C][Branch2][Ring1][C][N][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F],Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F,8.38,JXHWVKOKYDAROD-UHFFFAOYSA-N,,,CHEMBL141889,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][Branch1][C][NH3+1][C][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Ring1][S],CS(=O)(=O)c1ccc2c(c1)nc1n2CC([NH3+])C(c2cc(F)c(F)cc2F)C1,8.38,HJJAYSSCWGUPKO-UHFFFAOYSA-O,,,,CS(=O)(=O)c1ccc2c(c1)nc1n2CC([NH3+])C(c2cc(F)c(F)cc2F)C1,
+[C][NH1+1][Branch1][C][C][C][C][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=N][C][=C][C][Branch2][Ring1][P][N][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][Branch2][N+1][=Branch1][C][=O][O-1],C[NH+](C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-],8.38,LLJSSTLCMHGPSB-UHFFFAOYSA-P,,,,C[NH+](C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-],
+[C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring2][=N][C][C][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][Ring2][Ring1][#Branch1][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C,8.38,SFNMYSUIYNOTIA-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring2][O][C][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][C][Ring2][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](CCCC1(Cc2ccccc2)C(=O)N(C2c3ccccc3CC2O)CC1O)Cc1ccc(-c2ccccc2)cc1)C(C)(C)C,8.38,YNPGDSJLNVNNFA-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](CCCC1(Cc2ccccc2)C(=O)N(C2c3ccccc3CC2O)CC1O)Cc1ccc(-c2ccccc2)cc1)C(C)(C)C,
+[C][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCC(C(=O)OC(C)(C)C)N1C(=O)C(CC(=O)[O-])CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,8.38,ZEMLYWMOSZRCQL-UHFFFAOYSA-M,,,,CCC(C(=O)OC(C)(C)C)N1C(=O)C(CC(=O)[O-])CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,
+[C][C][Branch1][C][O][Branch2][Ring1][=C][C][#C][C][=C][C][=C][C][=C][N][Branch1][=N][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][Cl][C][Ring1][=N][=C][Ring1][P][C][=N][C][=C][S][Ring1][Branch1],CC(O)(C#Cc1ccc2ccn(-c3nc(N)ncc3Cl)c2c1)c1nccs1,8.38,OPCLFBUONOCIEX-UHFFFAOYSA-N,,,,CC(O)(C#Cc1ccc2ccn(-c3nc(N)ncc3Cl)c2c1)c1nccs1,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch1][C][C][NH2+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)OC(=O)NC(CC[NH2+]C(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(N)=O)Cc1ccccc1,8.39,CBWQRQVEXJTNOT-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NC(CC[NH2+]C(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(N)=O)Cc1ccccc1,
+[C][=C][C][=C][C][Branch1][C][O][=C][C][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][O][C][Ring2][Ring1][C][=Ring1][=N],C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12,8.39,MQIMZDXIAHJKQP-UHFFFAOYSA-N,656954.0,This molecule is an estrogen receptor beta agonist.,CHEMBL450940,,
+[C][O][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=C][=O],CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CC[NH+]4CCCC4)cc3)ncc2c1=O,8.39,LYINTIKJROJCGF-UHFFFAOYSA-O,,,,CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CC[NH+]4CCCC4)cc3)ncc2c1=O,
+[C][O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring1][=C],COc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1,8.39,ZAIBUTICQXDSIC-UHFFFAOYSA-N,,,CHEMBL3287662,,421119.0
+[C][NH1+1][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][C][=C][N][=C][NH1][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][N][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],C[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)[O-])cc5c4c3)cc2)CC1,8.39,AVGXCPYDUVBUKP-UHFFFAOYSA-N,,,CHEMBL3359893,,433247.0
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO,8.4,ARAIBEBZBOPLMB-UHFFFAOYSA-N,,,,CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[C][O][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C],COC(=O)C(NC(=O)C(NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)C)C(C)C,8.4,IUDCAKKZLXFOQA-UHFFFAOYSA-O,,,,COC(=O)C(NC(=O)C(NC(=O)CCC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)C)C(C)C,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][C][Ring2][Ring2][=Branch1][=O],CCC(C)C1NC(=O)C([NH2+]CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O,8.4,RFUKEYSMPSCDLJ-UHFFFAOYSA-O,,,,CCC(C)C1NC(=O)C([NH2+]CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O,
+[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][Ring1][=N][O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=N],CC1(C)CCC(C)(C)c2cc(C(=NO)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21,8.4,RNZIUDLOJHVHLZ-UHFFFAOYSA-M,,,,CC1(C)CCC(C)(C)c2cc(C(=NO)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][Ring2][Branch1][=Branch2][=O],CC(C)CC1NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc2cccc3ccccc23)Cc2cccc3ccccc23)CCC(=O)NCc2cccc(c2)CNC1=O,8.4,KFCMUWOMPCWWCH-UHFFFAOYSA-N,10485683.0,"cid is 10485683,compound_name is N-[(5S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-13-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide,cid_paras is 10485683,Molecular_Weight is 840.1,XLogP3 is 7.4,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 10,Exact_Mass is 839.46218468,Monoisotopic_Mass is 839.46218468,Topological_Polar_Surface_Area is 166,""Unit"":""Ų"",Heavy_Atom_Count is 62,Formal_Charge is 0,Complexity is 1440,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CC1NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc2cccc3ccccc23)Cc2cccc3ccccc23)CCC(=O)NCc2cccc(c2)CNC1=O,
+[C][C][Branch1][C][C][C][C][Branch2][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-],8.4,JVPJPOUKEFWEPQ-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC(=O)C([NH3+])Cc1ccccc1)C(=O)[O-],
+[C][C][O][C][Branch2][Ring1][#C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=Branch2][O],CC1OC(C(NC(=O)C([NH3+])Cc2ccc(O)cc2)C(=O)[O-])C(O)C(O)C1O,8.4,KUCHJUZRDGYEDY-UHFFFAOYSA-N,,,,CC1OC(C(NC(=O)C([NH3+])Cc2ccc(O)cc2)C(=O)[O-])C(O)C(O)C1O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][Branch2][NH2+1][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],NC(=[NH2+])c1ccc(CNC(=O)C2CCN2C(=O)C([NH2+]CC(=O)[O-])C2CCCCC2)cc1,8.4,DKWNMCUOEDMMIN-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCN2C(=O)C([NH2+]CC(=O)[O-])C2CCCCC2)cc1,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][C][Ring2][Ring2][=Branch1][=O],CCC(C)C1NC(=O)C([NH2+]CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O,8.4,RFUKEYSMPSCDLJ-UHFFFAOYSA-O,,,,CCC(C)C1NC(=O)C([NH2+]CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O,
+[O][=C][C][C][=C][Branch2][Ring1][Ring1][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1],O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1,8.4,OLUKILHGKRVDCT-UHFFFAOYSA-N,5005498.0,"This molecule is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterotetracyclic compound and a member of caprolactams. It is functionally related to a paullone.",CHEMBL50894,,
+[N][#C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=N][C][=C][Ring1][Branch1][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][C][=C][Ring2][Ring1][O],N#Cc1ccc(Cn2cncc2C[NH+]2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,8.4,JNUGFGAVPBYSHF-UHFFFAOYSA-O,,,,N#Cc1ccc(Cn2cncc2C[NH+]2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][C][O][C][=C][C][Ring1][#Branch2][Ring1][#Branch1][C][C][N+1][Branch2][Ring1][#Branch2][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring2][C],COc1ccc2c3c1OC1CC(O)C=CC31CC[N+](CCCCCCCCN1C(=O)c3ccccc3C1=O)=C2,8.4,VLGAHTYYCHWLNI-UHFFFAOYSA-N,,,,COc1ccc2c3c1OC1CC(O)C=CC31CC[N+](CCCCCCCCN1C(=O)c3ccccc3C1=O)=C2,
+[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],O=C(NC1c2ccccc2CC1O)C(OCc1cccc(F)c1F)C(O)C(O)C(OCc1cccc(F)c1F)C(=O)NC1c2ccccc2CC1O,8.4,FJIRQAXCBOCEQN-UHFFFAOYSA-N,,,,O=C(NC1c2ccccc2CC1O)C(OCc1cccc(F)c1F)C(O)C(O)C(OCc1cccc(F)c1F)C(=O)NC1c2ccccc2CC1O,
+[C][O][C][=C][C][Branch2][Ring2][=Branch2][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1cc(C(Nc2ccc(C(N)=[NH2+])cc2)C(=O)NC(C(=O)[O-])c2ccccc2)ccc1OCc1ccccc1,8.4,WGEGXJPYFSZDMU-UHFFFAOYSA-N,,,,COc1cc(C(Nc2ccc(C(N)=[NH2+])cc2)C(=O)NC(C(=O)[O-])c2ccccc2)ccc1OCc1ccccc1,
+[C][C][Branch1][C][C][C][C][N][Branch2][Ring2][O][C][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CCN(CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1,8.4,WRUVOSYKHXGAQN-UHFFFAOYSA-N,,,,CC(C)CCN(CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1,
+[C][O][C][=C][C][=C][Branch2][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#C][N][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring2][P],COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1,8.4,XWYIBXKLXLXYMK-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1,
+[NH3+1][C][Branch1][P][C][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O-1],[NH3+]C(Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-],8.4,DBWPFHJYSTVBCZ-UHFFFAOYSA-N,,,,[NH3+]C(Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1],CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccccc2)n1,8.4,ZFJZXGAFKPFNSG-UHFFFAOYSA-N,,,CHEMBL63071,,33256.0
+[C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][S][Ring1][O][C][Ring2][Ring1][Ring2][=O],CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O,8.4,NAHOZYBRUMVDSR-UHFFFAOYSA-N,,,,CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,8.4,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][C][Branch2][Ring1][=N][N][C][C][C][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Branch1][C][NH3+1][C][Ring1][S][=N][C][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],CS(=O)(=O)c1cccc(-c2cc(N3CCC(c4cc(F)c(F)cc4F)C([NH3+])C3)ncn2)c1,8.4,GOBIXGZJSMAOFV-UHFFFAOYSA-O,,,,CS(=O)(=O)c1cccc(-c2cc(N3CCC(c4cc(F)c(F)cc4F)C([NH3+])C3)ncn2)c1,
+[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring1][S][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C],COc1cc2ncnc(N3CCC(Oc4cnc5ccccc5n4)C3)c2cc1OC,8.4,UBIIFKJMNRPNMT-UHFFFAOYSA-N,11704101.0,"cid is 11704101,compound_name is 6,7-Dimethoxy-4-(3-quinoxalin-2-yloxypyrrolidin-1-yl)quinazoline,cid_paras is 11704101,Molecular_Weight is 403.4,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 403.16443955,Monoisotopic_Mass is 403.16443955,Topological_Polar_Surface_Area is 82.5,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 569,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc2ncnc(N3CCC(Oc4cnc5ccccc5n4)C3)c2cc1OC,
+[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch2][Ring2][=Branch1][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P][=C][NH1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=C],NC(=O)Nc1ccc2c(c1)C(=Cc1cc(-c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)c[nH]1)C(=O)N2,8.4,LBQOBBCURKRQJV-UHFFFAOYSA-O,,,,NC(=O)Nc1ccc2c(c1)C(=Cc1cc(-c3cccc(C(=O)NCC[NH+]4CCCCC4)c3)c[nH]1)C(=O)N2,
+[O][=C][Branch1][C][O-1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][C][Branch2][Ring2][Branch2][C][=C][C][=C][C][Branch2][Ring1][N][N][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][#C][Br],O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br,8.4,FEPAAIQAIYOLJA-UHFFFAOYSA-L,,,,O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br,
+[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][O][C],COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1OC,8.4,RNHWXYKRVZUXGO-UHFFFAOYSA-N,,,CHEMBL270548,,167179.0
+[C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][P][=O],CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O,8.4,ACEFOQMQINFMRW-UHFFFAOYSA-N,,,,CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],C[NH2+]C(C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,8.4,KIBGWYANETVMBK-UHFFFAOYSA-P,,,,C[NH2+]C(C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,
+[C][C][C][=C][Branch2][Ring2][S][N][C][=C][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch1][S][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=N][Ring2][Ring1][#Branch2][NH1][N][=Ring2][Ring1][S],Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1,8.4,GCIKSSRWRFVXBI-UHFFFAOYSA-O,,,,Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1,
+[O][=C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][Branch2][C][C][C][C][NH2+1][Ring1][Branch1][C][=C][Ring1][O][F],O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(C2CCC[NH2+]2)cc1F,8.4,OKMBULRSJZKGQF-UHFFFAOYSA-O,,,,O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(C2CCC[NH2+]2)cc1F,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)cc1,8.4,VZFTWWJAUZOJDH-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C([NH3+])Cc2ccccc2)cc1,
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][=C][Ring2][Ring1][O],CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,8.4,YVXVTLGIDOACBJ-UHFFFAOYSA-N,9824562.0,This molecule is an anilide and a member of acetamides.,CHEMBL2136499,,
+[N][C][=N][C][Branch1][C][N][=C][C][Branch2][Ring1][#Branch1][O][C][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][=C][C][=C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][O],Nc1nc(N)c2c(OCC3CC[NH+](Cc4ccccc4F)CC3)cccc2n1,8.4,GYKIQIOWVKCVBP-UHFFFAOYSA-O,,,,Nc1nc(N)c2c(OCC3CC[NH+](Cc4ccccc4F)CC3)cccc2n1,
+[C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][NH1][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][Ring1][#C][C][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][Ring1][=C],CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4,8.4,AOMMPEGZDRAGRC-UHFFFAOYSA-N,135564980.0,This molecule is an aurora kinase inhibitor.,CHEMBL223147,,
+[C][C][N][C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][=N][C][=C][Branch1][O][C][#C][C][Branch1][C][C][Branch1][C][C][O][N][=C][C][Branch1][O][O][C][C][C][C][C][NH2+1][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][Ring2][Ring1][=N],CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCC[NH2+]C3)c21,8.4,KGPGFQWBCSZGEL-UHFFFAOYSA-O,,,,CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCC[NH2+]C3)c21,
+[C][N][C][=N][C][=C][C][Branch2][Ring2][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring2][C],CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)n1,8.4,INFGJUQNPPGDNS-UHFFFAOYSA-N,,,CHEMBL468612,,183739.0
+[C][O][C][=C][C][Branch1][S][N][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][N][=O][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][Ring2],COc1cc(N2CC[NH+](C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1,8.4,HXZDICYKFAOZLE-UHFFFAOYSA-O,123674488.0,"cid is 123674488,compound_name is 2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide,cid_paras is 123674488,Molecular_Weight is 519.6,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 8,Exact_Mass is 519.26322546,Monoisotopic_Mass is 519.26322546,Topological_Polar_Surface_Area is 126,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 1,Complexity is 784,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc(N2CC[NH+](C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C[NH+](Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C,8.4,AXRYRYVKAWYZBR-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C[NH+](Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C,
+[C][N][C][=N][C][=C][Branch1][=N][C][C][NH2+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][NH1][Ring2][Ring1][=Branch2],CNc1nc2c(CC[NH2+]CC3CCCCC3)c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1,8.4,ZKRVOXSNLYAMLM-UHFFFAOYSA-P,,,,CNc1nc2c(CC[NH2+]CC3CCCCC3)c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1,
+[C][O][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][P][Ring1][#Branch2][=C][Ring2][Ring1][Branch2],COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(C)(=O)=O)cc23)c1,8.4,SEAXCOHUTXPNQE-UHFFFAOYSA-N,,,CHEMBL462150,,172460.0
+[C][=C][C][O][C][=C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][S][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][N][C],C=CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)[O-])c(C)c1C,8.4,VYYFFVUEDOHSIL-UHFFFAOYSA-M,,,,C=CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)[O-])c(C)c1C,
+[C][C][=C][C][=C][C][Branch2][Ring2][O][NH1+1][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][#C][=O][=C][C][=C][Ring2][Ring2][C][O][Ring2][Ring2][Branch1],Cc1cc2cc([NH+]=C(NC(=O)c3cccnc3)NC3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,8.4,GNYXHJVKEWBHAI-UHFFFAOYSA-O,,,,Cc1cc2cc([NH+]=C(NC(=O)c3cccnc3)NC3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,
+[N][=C][C][=N][C][Branch1][N][C][C][C][N+1][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch2],N=Cc1nc(CCC[N+]2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1,8.4,LXYKZVAJZYLOEN-UHFFFAOYSA-N,,,,N=Cc1nc(CCC[N+]2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1,
+[C][C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][N][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][N][=C][Ring1][=C][Ring1][#Branch2][S][N][=Ring2][Ring1][Ring2],Cc1cc(Nc2nccn3c(-c4cn[nH]c4)cnc23)sn1,8.4,XWFNCZUACYBPGT-UHFFFAOYSA-N,,,CHEMBL1234822,,
+[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][F][=C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring2][Ring1][C][C][Branch1][C][F][=C][Ring2][Ring2][Ring2],O=C([O-])c1cc(F)c(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1,8.4,MRVUTCGFXDGVGC-UHFFFAOYSA-M,,,,O=C([O-])c1cc(F)c(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1,
+[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][=Branch1][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=C][=C][C][=N][Ring2][Ring2][Branch1],CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1,8.4,WVXNSAVVKYZVOE-UHFFFAOYSA-N,25066467.0,"This molecule is a member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent. It has a role as a tyrosine kinase inhibitor. It is a member of quinolines, a pyridinecarboxamide, a member of pyrazoles, an organofluorine compound and a member of phenylureas.",CHEMBL1738757,,
+[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C],CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,8.4,FBOZXECLQNJBKD-UHFFFAOYSA-L,24906324.0,This molecule is a dicarboxylic acid dianion. It is a conjugate base of a methotrexate(1-).,,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,
+[O][=C][N][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][NH1][C][Branch2][Ring1][#Branch2][C][=C][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][#C][=C][C][=Ring2][Ring1][Ring2][Ring2][Ring1][=N],O=C1NCC2(CC[NH2+]CC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21,8.4,QSDGMDKMSSYMKU-UHFFFAOYSA-O,,,,O=C1NCC2(CC[NH2+]CC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21,
+[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][=C][Ring1][Ring1][C][=C][Ring1][N][N][C][=N][C][=N][N][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C][Ring1][=C],Cc1ccc(C(=O)NC2C=C2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12,8.4,GZHHVFMTBJAWHQ-UHFFFAOYSA-N,,,,Cc1ccc(C(=O)NC2C=C2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],NS(=O)(=O)c1cc2ccccc2s1,8.4,UZMQSZBTFGHLAH-UHFFFAOYSA-N,10680096.0,"cid is 10680096,compound_name is 1-Benzothiophene-2-Sulfonamide,cid_paras is 10680096,Molecular_Weight is 213.3,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 212.99182081,Monoisotopic_Mass is 212.99182081,Topological_Polar_Surface_Area is 96.8,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 283,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL313338,,48206.0
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][=N][C][Branch2][Ring1][Ring2][N][C][S][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][O][=N][Ring2][Ring1][S],CNC(=O)c1cccc(C)c1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSCC2C(=O)NCC(=O)NO)n1,8.4,VJGKWQWGYXBKEJ-UHFFFAOYSA-N,,,,CNC(=O)c1cccc(C)c1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSCC2C(=O)NCC(=O)NO)n1,
+[C][O][C][C][N][C][C][=C][Branch2][Ring1][#Branch2][N][=C][Branch1][C][C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][Ring2][=O],COCCN1Cc2c(nc(C)c(C[NH3+])c2-c2ccc(Cl)cc2Cl)C1=O,8.4,CLNAIMPDNPYUGV-UHFFFAOYSA-O,,,,COCCN1Cc2c(nc(C)c(C[NH3+])c2-c2ccc(Cl)cc2Cl)C1=O,
+[C][C][NH1][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][C][Ring1][=C][F][=C][Branch1][C][Cl][C][=Ring2][Ring1][Branch2][Cl],Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)[O-])s3)CC2F)c(Cl)c1Cl,8.4,BGDGHNSKANYMHF-UHFFFAOYSA-M,,,,Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)[O-])s3)CC2F)c(Cl)c1Cl,
+[O][=C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring2][Branch1][Ring1],O=C1CCC(=O)NC(CC2CCCCC2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=O)c2cnccn2)C(=O)NCCC(C(=O)[O-])N1,8.4,AURVNDSMKBYLFQ-UHFFFAOYSA-M,,,,O=C1CCC(=O)NC(CC2CCCCC2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=O)c2cnccn2)C(=O)NCCC(C(=O)[O-])N1,
+[C][C][=C][N+1][C][Branch2][Ring1][=Branch2][C][C][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][F][C][=Ring1][S][=C][NH1][C][=Ring2][Ring1][Branch1][C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][=N][C][NH1+1][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][S][Ring1][=N][=N][Ring2][Ring2][#Branch1],Cc1c[n+]2c(-c3cnn(CC(=O)Nc4cc[nH+]cc4F)c3)c[nH]c2c(Nc2cc(C[NH+]3CCCC(C)C3)ns2)n1,8.4,GIUIXPFMCILFBL-UHFFFAOYSA-Q,,,,Cc1c[n+]2c(-c3cnn(CC(=O)Nc4cc[nH+]cc4F)c3)c[nH]c2c(Nc2cc(C[NH+]3CCCC(C)C3)ns2)n1,
+[O][C][C][N][C][=C][Branch2][Ring1][S][C][=C][N][=C][N][=N][N][Branch1][S][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][S][=N][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=Branch2],OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,8.4,PDMUGYOXRHVNMO-UHFFFAOYSA-N,17754438.0,This molecule is a member of quinolines.,CHEMBL2001019,,
+[N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][C][=N][C][=N][N][=C][Branch1][#C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][#C][N][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],N#Cc1ccc(-c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2)cc1,8.4,JJWKCZCBEYPJAJ-UHFFFAOYSA-N,,,CHEMBL2170968,,365546.0
+[N][C][=Branch1][C][=O][N][C][S][N][=C][Branch1][P][S][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=Ring1][P][C][Branch1][C][N][=O],NC(=O)Nc1snc(SC2CCCCc3ccccc32)c1C(N)=O,8.4,ZATWYMPHUYHZKA-UHFFFAOYSA-N,,,CHEMBL211168,,
+[C][C][Branch1][C][C][C][Branch2][Branch2][=N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C[NH3+])C(=O)NCC(=O)[O-],8.4,GTEXFRAUCXSPMV-UHFFFAOYSA-S,,,,CC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C[NH3+])C(=O)NCC(=O)[O-],
+[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=N][C][=C][Ring1][P][C][#N][S][Ring2][Ring1][=Branch2],CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1,8.4,SGOFFNQMBSXTRU-UHFFFAOYSA-N,,,CHEMBL2312183,,373968.0
+[C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][=C][Ring1][P][Br],CC(CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br,8.4,MJIALGDLOLWBRQ-UHFFFAOYSA-N,,,,CC(CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br,
+[C][C][=C][S][C][=C][Branch1][N][N][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][N][=C][Branch1][P][N][C][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1],Cc1csc2c(Nc3cn(C)cn3)nc(NC(C)c3ncc(F)cn3)nc12,8.4,DVWTWOHVDUVPJV-UHFFFAOYSA-N,123543787.0,"cid is 123543787,compound_name is 2-N-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine,cid_paras is 123543787,Molecular_Weight is 384.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 5,Exact_Mass is 384.12809191,Monoisotopic_Mass is 384.12809191,Topological_Polar_Surface_Area is 122,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 494,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1csc2c(Nc3cn(C)cn3)nc(NC(C)c3ncc(F)cn3)nc12,
+[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][O][C][=C][C][Branch1][=Branch2][C][=C][N][=N][N][Ring1][Branch1][C][=C][N][=C][Ring1][N][N],COc1ccc(F)cc1C(C)Oc1cc(-c2cnnn2C)cnc1N,8.4,GXUFIECYEKHMLD-UHFFFAOYSA-N,,,,COc1ccc(F)cc1C(C)Oc1cc(-c2cnnn2C)cnc1N,
+[C][O][C][=C][C][=C][Branch2][Ring2][=C][N][C][=N][C][=C][Branch2][Ring1][Ring2][C][N+1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring1][P][C][=N][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][=N][Ring2][Ring1][S],COc1ccc(Nc2ncc(C[N+]3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1,8.4,LMXDUTAUALQSIX-UHFFFAOYSA-N,,,,COc1ccc(Nc2ncc(C[N+]3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1,
+[C][C][Branch1][C][C][C][C][C][C][C][C][=C][C][=C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][Ring1][#C][=O][C][Branch1][C][C][O],CC(C)CCCCCC=CC=CC(=O)NC(C(=O)NC1CC(O)CCNC(=O)CCC(C)NC1=O)C(C)O,8.4,PTTDGJXJAAVFQV-UHFFFAOYSA-N,,,,CC(C)CCCCCC=CC=CC(=O)NC(C(=O)NC1CC(O)CCNC(=O)CCC(C)NC1=O)C(C)O,
+[O][=C][Branch2][Ring2][=Branch1][N][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=N][C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O][C][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1,8.4,XLSPYLMTRXPYKY-UHFFFAOYSA-N,,,CHEMBL2380845,,384987.0
+[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=N][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][Ring1][N][=Ring1][Branch2][C][C][Ring2][Ring1][C][S][Ring2][Ring1][N],CCNC(=O)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1,8.4,IXDTWYVAYLILOL-UHFFFAOYSA-N,,,CHEMBL2332039,,378793.0
+[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][N][N][C][=C][Branch2][Ring1][P][C][=C][N][=C][Branch1][C][N][C][O][C][Branch1][=C][C][=C][C][=C][C][N][=N][S][C][Ring1][=Branch2][=Ring1][Branch1][=C][C][Ring2][Ring1][Ring1][=Ring1][=C][C][=N][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][=C],CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6nnsc56)cc34)cn2)CC1,8.4,XDCWLOMVUOZXFY-UHFFFAOYSA-N,,,CHEMBL2407759,,389682.0
+[C][O][C][C][Branch2][Branch1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S+1][Branch1][C][O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F],COCC(Oc1cc(CC2C[S+](O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,8.4,KQOCJOPGGUJDBA-UHFFFAOYSA-O,,,,COCC(Oc1cc(CC2C[S+](O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,
+[C][C][#C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][C][N][Ring1][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S],CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,8.4,SIFKNECWLVONIH-UHFFFAOYSA-N,,,CHEMBL3114183,,401972.0
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring1][P][C][=Ring2][Ring1][#Branch2][C][Ring2][Ring1][S],CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1,8.4,ZFVRYNYOPQZKDG-UHFFFAOYSA-N,24772860.0,"cid is 24772860,compound_name is 4-(6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)-2-((1r,4r)-4-hydroxycyclohexylamino)benzamide,cid_paras is 24772860,Molecular_Weight is 464.5,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 4,Exact_Mass is 464.20352522,Monoisotopic_Mass is 464.20352522,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 754.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1,
+[C][O][C][=C][C][Branch2][Ring1][#C][N][C][=N][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring1][#C][O][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C],COc1cc(Nc2nc3cccc(-c4cccc5nc[nH]c45)c3o2)cc(OC)c1OC,8.4,ZWUCWBYYVLQXEP-UHFFFAOYSA-N,,,CHEMBL3298194,,422495.0
+[NH3+1][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][N][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Branch1][#C][N][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][Branch1],[NH3+]C1CCCCC1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1,8.4,JZLUCFJMWJDRIK-UHFFFAOYSA-O,,,,[NH3+]C1CCCCC1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1,
+[C][C][C][=Branch1][C][=O][N][N][=C][C][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][P][N][Branch1][C][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2][Ring2][Ring1][=N],CC1C(=O)NN=C2COc3cc(-c4ccccc4)c(N(C)C4(C)C[NH+](C)C4)cc3N21,8.4,RGCJJZQGWXZHJQ-UHFFFAOYSA-O,,,,CC1C(=O)NN=C2COc3cc(-c4ccccc4)c(N(C)C4(C)C[NH+](C)C4)cc3N21,
+[NH2+1][=C][N][C][Branch1][Branch1][C][O][Ring1][Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][=N][O][C][=C][Branch1][C][F][C][=C][Branch1][=Branch2][C][C][=C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][Ring2][Ring1][=C],[NH2+]=C1NC2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3C=COCC3)cc12,8.4,LIHYVKKJONXLTG-UHFFFAOYSA-O,,,,[NH2+]=C1NC2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3C=COCC3)cc12,
+[O][=C][Branch1][P][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][O][Cl],O=C(Nc1cn[nH]c1-c1ccccn1)c1nn(C2CC[NH2+]CC2)cc1Cl,8.4,BPVZKUXLOLRECL-UHFFFAOYSA-O,,,,O=C(Nc1cn[nH]c1-c1ccccn1)c1nn(C2CC[NH2+]CC2)cc1Cl,
+[C][O][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][C][O][C][Branch2][Branch1][Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][C][O][C][Ring2][Ring2][Branch2][Branch1][C][C][C],COC1C(OC(N)=O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,8.4,YJQPYGGHQPGBLI-UHFFFAOYSA-N,54678491.0,This molecule is a natural product found in Streptomyces niveus and Actinoalloteichus cyanogriseus with data available.,CHEMBL35025,,
+[C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][N][=C][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][O][C][=C][C][=C][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][Ring1][#C],CCOC(=O)c1[nH]cc2c1N=C1CCCC(=O)C1C2c1ccc(Sc2nc3ccccc3[nH]2)o1,8.4,DHGJKIONXULDGT-UHFFFAOYSA-N,,,,CCOC(=O)c1[nH]cc2c1N=C1CCCC(=O)C1C2c1ccc(Sc2nc3ccccc3[nH]2)o1,
+[O][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Br],Oc1c(Br)c(Br)c(Br)c(Br)c1Br,8.41,SVHOVVJFOWGYJO-UHFFFAOYSA-N,11852.0,"This molecule is a light brown powder. Insoluble in water. (NTP, 1992)",CHEMBL1235157,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C],NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1,8.41,ZFNCKGXGCCDDFN-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][Ring1],NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1,8.41,DVTYOTODFLDHRL-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)c(F)c(F)c2)cc1,8.41,DEHMSTGBNAXEGX-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)c(F)c(F)c2)cc1,
+[C][O][C][C][=C][C][Branch1][C][C][C][O][C][Branch1][C][O][Branch2][Ring1][#C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][#Branch2][O][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Ring2][Ring1][=N][C],COC1C=CC(C)C2OC(O)(C(C)C(=O)OC(c3ccccc3)CCCCC1OC)C(OC)C(O)C2C,8.41,WPMGNXPRKGXGBO-UHFFFAOYSA-N,4488322.0,This molecule is a natural product found in Sorangium cellulosum with data available.,,COC1C=CC(C)C2OC(O)(C(C)C(=O)OC(c3ccccc3)CCCCC1OC)C(OC)C(O)C2C,
+[C][C][C][C][C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1],CC12CCC(O)C=C1CCC1C2CCC2(C)C(O)CCC12,8.41,BTTWKVFKBPAFDK-UHFFFAOYSA-N,,,,CC12CCC(O)C=C1CCC1C2CCC2(C)C(O)CCC12,
+[C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][C][C][NH1+1][Branch1][O][C][C][C][C][C][C][C][C][C][NH3+1][C][Ring2][Ring1][Branch2],CCC1(c2cccc(O)c2)CCCC[NH+](CCCCCCCCC[NH3+])C1,8.41,ZBQMADZAYUFRCL-UHFFFAOYSA-P,,,,CCC1(c2cccc(O)c2)CCCC[NH+](CCCCCCCCC[NH3+])C1,
+[C][C][C][N][C][=Branch1][C][=O][C][=C][N][N][=C][N][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][=C][C][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][C],CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C,8.41,MCTUUCHJENITIK-UHFFFAOYSA-N,,,CHEMBL1230070,,228761.0
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,8.41,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[C][C][N+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C][C],CC[N+](CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,8.41,DYXRHFNBQKIHDK-UHFFFAOYSA-N,,,,CC[N+](CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,
+[C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(=O)NCCOc1cc(Br)ccc1NC(=O)NCCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],8.41,FMRCTZSUNALYGW-UHFFFAOYSA-K,,,,CC(=O)NCCOc1cc(Br)ccc1NC(=O)NCCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][Branch2][=Branch1][O][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Branch1][C],O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1,8.42,UWSVAGUSMAEUKO-UHFFFAOYSA-N,,,,O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1,
+[C][C][Branch1][C][C][S][C][Branch2][Ring1][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][Ring2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+]C1C(=O)NC(Cc1ccccc1)C(O)CC(=O)NCc1nc2ccccc2[nH]1,8.42,ZABIWLDXHYJWLT-UHFFFAOYSA-O,,,,CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+]C1C(=O)NC(Cc1ccccc1)C(O)CC(=O)NCc1nc2ccccc2[nH]1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][Ring1],NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)c(F)c2F)cc1,8.42,AANTYZRUJFNZFI-UHFFFAOYSA-N,,,CHEMBL66907,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][NH2+1][Ring1][=C],CC(C)(C)c1cc(C(=O)[O-])ccc1OCC1CCC(C(=O)N2CCCC2C=N)[NH2+]1,8.42,XUWUDKDTINMHSK-UHFFFAOYSA-N,,,,CC(C)(C)c1cc(C(=O)[O-])ccc1OCC1CCC(C(=O)N2CCCC2C=N)[NH2+]1,
+[N][C][=N][C][=N][C][C][Branch1][S][C][NH1+1][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][Ring1][Branch2][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],Nc1ncnc2c(C[NH+]3CC(O)C(CO)C3)c[nH]c12,8.42,HYYXEHQHMXTTFP-UHFFFAOYSA-O,,,,Nc1ncnc2c(C[NH+]3CC(O)C(CO)C3)c[nH]c12,
+[C][C][Branch1][C][C][Branch1][C][O][C][C][C][NH1+1][Branch2][Ring2][=C][C][C][=C][C][=C][N][=C][Branch1][P][C][=C][Branch1][C][F][C][=C][C][NH1][C][=C][C][Ring1][#Branch2][=Ring1][Branch1][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][P],CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1,8.42,ONEJEIKQLAZPNN-UHFFFAOYSA-O,,,,CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1,
+[O][=C][N][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O][C][C][Ring1][P],O=CN1CCN(c2nc(-c3ccccc3)ns2)CC1,8.42,CRYHWOFSJBFQMI-UHFFFAOYSA-N,,,,O=CN1CCN(c2nc(-c3ccccc3)ns2)CC1,
+[O][=C][Branch1][C][O-1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1],O=C([O-])C(Cc1ccccc1)C(Cc1ccc2c(c1)OCO2)C(=O)[O-],8.429999999999998,ASEJDWRSZYAIOT-UHFFFAOYSA-L,,,,O=C([O-])C(Cc1ccccc1)C(Cc1ccc2c(c1)OCO2)C(=O)[O-],
+[C][O][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring2][Ring2][Ring1],COc1ccc(S(=O)(=O)NCC(O)C(Cc2ccccc2)[NH2+]Cc2cc(Cl)ccc2-n2cnnn2)cc1,8.429999999999998,YDLJMVKRFGITPS-UHFFFAOYSA-O,9543483.0,"cid is 9543483,compound_name is [5-chloro-2-(tetrazol-1-yl)phenyl]methyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]azanium,cid_paras is 9543483,Molecular_Weight is 544.0,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 12,Exact_Mass is 543.1581273,Monoisotopic_Mass is 543.1581273,Topological_Polar_Surface_Area is 144,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 1,Complexity is 776,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(S(=O)(=O)NCC(O)C(Cc2ccccc2)[NH2+]Cc2cc(Cl)ccc2-n2cnnn2)cc1,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F],O=C(Nc1ccc(Cl)cn1)C1C[NH+](CC(F)F)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F,8.429999999999998,DVMCMTVFXINJGW-UHFFFAOYSA-O,,,,O=C(Nc1ccc(Cl)cn1)C1C[NH+](CC(F)F)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F,
+[NH3+1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Ring1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][C][C][Ring2][Ring1][Branch1][C][O][Ring2][Ring1][#Branch2],[NH3+]Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2,8.429999999999998,YKTUSHSSKIWDRY-UHFFFAOYSA-O,,,,[NH3+]Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2,
+[C][C][C][C][C][C][=C][C][C][C][=C][C][C][C][C][C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1],CCCCCC=CCCC=CCCCCC(O)CCCC(=O)[O-],8.429999999999998,QKVHYIXGTWWMDX-UHFFFAOYSA-M,,,,CCCCCC=CCCC=CCCCCC(O)CCCC(=O)[O-],
+[C][C][=C][C][N][Branch1][#C][C][C][NH1][N][=C][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2],CC1=CCN(Cc2[nH]nc3ncccc23)C(=O)C1Oc1cc(Cl)cc(C#N)c1,8.429999999999998,YEZUHGKURDXYNW-UHFFFAOYSA-N,,,,CC1=CCN(Cc2[nH]nc3ncccc23)C(=O)C1Oc1cc(Cl)cc(C#N)c1,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,8.429999999999998,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Branch1][#Branch2][C][S][C][Branch1][S][C][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][=N][C][=Ring1][=C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][F][=C][C][=N][Ring2][Ring2][#Branch1],CC(=O)Nc1cc(-c2sc(C3CC[NH+](C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1,8.429999999999998,WXOCHOSJBRDQIZ-UHFFFAOYSA-O,,,,CC(=O)Nc1cc(-c2sc(C3CC[NH+](C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1,
+[O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O],Oc1ccc(F)cc1Nc1nc(-c2ccncc2)cs1,8.429999999999998,RMWZRYBJQMKPMA-UHFFFAOYSA-N,,,,Oc1ccc(F)cc1Nc1nc(-c2ccncc2)cs1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring2][C],NC(=[NH2+])N1CCCC(C(=O)NCC2CCCN2C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3c2)C1,8.439999999999998,JWNJPEKBZMEXIU-UHFFFAOYSA-O,,,,NC(=[NH2+])N1CCCC(C(=O)NCC2CCCN2C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3c2)C1,
+[C][C][C][C][C][Branch1][C][C][C][Branch1][=Branch1][N][C][Ring1][#Branch1][=O][O][C][Branch2][Branch2][=Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][C][C][C][C][=C][C][=C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][NH2+1][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring2][S][C][Branch1][C][C][C][Branch1][C][O][C][Ring2][=Branch1][#Branch1][C],CCC1CC(C)C2(NC1=O)OC(CC(O)C(C)CCC=CC=C(C)C1CC=CC=CC(O)C(C)C(O)C(CCC(C)=O)C(=O)NC(C(C)C)C(=O)NC(Cc3cccc(O)c3)C(=O)N3CCCC([NH2+]3)C(=O)O1)C(C)C(O)C2C,8.439999999999998,ONJZYZYZIKTIEG-UHFFFAOYSA-O,,,,CCC1CC(C)C2(NC1=O)OC(CC(O)C(C)CCC=CC=C(C)C1CC=CC=CC(O)C(C)C(O)C(CCC(C)=O)C(=O)NC(C(C)C)C(=O)NC(Cc3cccc(O)c3)C(=O)N3CCCC([NH2+]3)C(=O)O1)C(C)C(O)C2C,
+[N][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1,8.439999999999998,FEPUPYVRZUWCQB-UHFFFAOYSA-N,11984575.0,"cid is 11984575,compound_name is 5-Bromo-3-(Pyrrolidin-1-Ylsulfonyl)-1h-Indole-2-Carboxamide,cid_paras is 11984575,Molecular_Weight is 372.24,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 370.99393,Monoisotopic_Mass is 370.99393,Topological_Polar_Surface_Area is 105,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 515,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL253629,,
+[C][C][=Branch1][C][=O][N][C][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],CC(=O)NC1C[NH2+]C(CO)C(O)C1O,8.439999999999998,GBRAQQUMMCVTAV-UHFFFAOYSA-O,,,,CC(=O)NC1C[NH2+]C(CO)C(O)C1O,
+[C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch2][Ring2][P][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],CNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2ccsc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C,8.439999999999998,XNAIGGHDLWCRFU-UHFFFAOYSA-O,,,,CNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2ccsc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C,
+[C][C][Branch2][Ring1][=Branch1][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=O][Branch1][#Branch1][C][=Branch1][C][=O][N][O][S][Branch1][C][C][=Branch1][C][=O][=O],CC(CCN1CC=C(c2ccccc2)CC1=O)(C(=O)NO)S(C)(=O)=O,8.439999999999998,SPLZELNFRHDAQN-UHFFFAOYSA-N,,,,CC(CCN1CC=C(c2ccccc2)CC1=O)(C(=O)NO)S(C)(=O)=O,
+[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][NH1][N][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],CCOc1cc2c(-c3ccc(C)c(S(N)(=O)=O)c3)[nH]nc2cc1-c1cnn(C)c1,8.439999999999998,CITPEYUXGCJVRV-UHFFFAOYSA-N,,,CHEMBL2380583,,384824.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,8.439999999999998,RMBHIVQOFNFWFU-UHFFFAOYSA-N,,,CHEMBL1077458,,216290.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)[O-],8.449999999999998,VCVLAQBCXNXEMF-UHFFFAOYSA-O,,,,CC(C)CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C[NH3+])C(=O)N1CC=CC1C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],8.46,UJBKGZQSGQRSQQ-UHFFFAOYSA-J,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)C[NH3+])C(=O)N1CC=CC1C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N],CC(C)CC(C(=O)NCC(O)CNS(=O)(=O)c1ccccn1)c1cccc(-c2ccccc2)c1,8.46,YCDHZDINQZLSRR-UHFFFAOYSA-N,,,,CC(C)CC(C(=O)NCC(O)CNS(=O)(=O)c1ccccn1)c1cccc(-c2ccccc2)c1,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][=C][C][N][C][=Branch1][C][=O][C][C][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)CC=CCNC(=O)CC=CCNC(=O)CCCCC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(C)=O)C(=O)N1CCCC1C(N)=O,8.46,KKBITZMYWCPISH-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)CC=CCNC(=O)CC=CCNC(=O)CCCCC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(C)=O)C(=O)N1CCCC1C(N)=O,
+[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][Branch1][=C][NH2+1][C][C][=C][N][=C][N][Ring1][Branch1][C][Ring2][Ring1][#Branch2][C][Ring1][=N][=O],N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC([NH2+]Cc3cncn3C2)C1=O,8.46,USPFJPDEADLGIG-UHFFFAOYSA-O,,,,N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC([NH2+]Cc3cncn3C2)C1=O,
+[O][C][=C][C][=C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][P],Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1,8.46,NBTXJDAHLMMIGY-UHFFFAOYSA-N,,,CHEMBL360410,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][Ring1][C][=N][=N][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1],COc1ccccc1Nc1nc(C=N)nc2c1ncn2C1CCCC1,8.46,SMUWCSNNCGAZIR-UHFFFAOYSA-N,23586085.0,"cid is 23586085,compound_name is 9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine,cid_paras is 23586085,Molecular_Weight is 336.4,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 336.16985928,Monoisotopic_Mass is 336.16985928,Topological_Polar_Surface_Area is 88.7,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 457.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccccc1Nc1nc(C=N)nc2c1ncn2C1CCCC1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][NH2+1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][N][=O],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)[NH2+]CC(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])Cc1ccccc1)C(C)C)C(N)=O,8.46,MEOHHKXTISLRTH-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)[NH2+]CC(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])Cc1ccccc1)C(C)C)C(N)=O,
+[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch2][Ring2][#Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N][NH1][Ring2][Ring1][#C],COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1,8.46,KADQEUOYNAPXRD-UHFFFAOYSA-N,,,CHEMBL396056,,145032.0
+[C][C][C][Branch1][C][C][N][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Ring1][#Branch2][C][S][Ring2][Ring1][Ring1],CCC(C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1,8.46,OYOUIHFZUAKCEF-UHFFFAOYSA-N,,,,CCC(C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1,
+[C][C][Branch1][C][C][S][C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)COc2c(F)cccc2F)C1C(=O)NC1c2ccccc2CC1O,8.46,KCNWMHBIZSWXTB-UHFFFAOYSA-N,,,,CC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)COc2c(F)cccc2F)C1C(=O)NC1c2ccccc2CC1O,
+[O][=C][Branch2][Ring1][=C][C][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][N][C][C][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][=Branch1][=O][C][C][Ring1][=N],O=C(C(O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1,8.46,GEHAEMCVKDPMKO-UHFFFAOYSA-N,11641515.0,This molecule has been used in trials studying the treatment and prevention of Venous Thromboembolism and Acute Coronary Syndrome.,,O=C(C(O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1,
+[C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][Branch1][C][Ring1][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][Branch1][C][O][C][Branch1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][Ring2][Ring1][=Branch1][Branch1][C][C][O][C][Branch1][C][C][=O],CC=C(C)C(=O)OC1CC2C(C1C)C1OC(=O)C(C)(O)C1(O)C(OC(=O)CCC)CC2(C)OC(C)=O,8.46,INROUDCDOCKFKL-UHFFFAOYSA-N,,,,CC=C(C)C(=O)OC1CC2C(C1C)C1OC(=O)C(C)(O)C1(O)C(OC(=O)CCC)CC2(C)OC(C)=O,
+[C][C][Branch2][Ring2][#C][C][C][Branch1][C][C][Branch2][Ring1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][N][Branch1][C][O][C][=O][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],CC(CC(C)(CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1,8.46,YSYXAGMNRKARQB-UHFFFAOYSA-N,,,,CC(CC(C)(CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1,
+[C][O][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][O][C][C][C][Ring1][Branch1][C][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring2][Branch2],COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1,8.46,QWMNYFXRFHGYGS-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Ring1][NH1+1][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1],C[NH2+]C(C)C(=O)NC(C(=O)N1CC2CC3CC3[NH+]2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1,8.46,OGTGKCOHYGILPQ-UHFFFAOYSA-P,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CC2CC3CC3[NH+]2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1,
+[O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1],O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,8.47,GZUITABIAKMVPG-UHFFFAOYSA-O,15940170.0,This molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3. It is a conjugate acid of a raloxifene.,,O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,
+[C][C][C][C][C][NH1+1][Ring1][Branch1][C][C][N][NH1][C][=C][Branch1][O][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][N][C][=C][Branch1][O][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch2][N][C][Ring1][O][=O],CC1CC2C[NH+]1CCn1[nH]c3c(cccc3c1=O)C1Nc3c(cccc3O2)NC1=O,8.47,WHGGSNBGAVPBBV-UHFFFAOYSA-O,,,,CC1CC2C[NH+]1CCn1[nH]c3c(cccc3c1=O)C1Nc3c(cccc3O2)NC1=O,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][Branch2][Ring1][N][N][C][C][Branch1][C][NH3+1][C][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Ring1][#C][=N][C][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O],CS(=O)(=O)c1cccc(-c2cc(N3CC([NH3+])C(c4cc(F)c(F)cc4F)C3)ncn2)c1,8.47,OAWGQHXWGXOUKV-UHFFFAOYSA-O,,,,CS(=O)(=O)c1cccc(-c2cc(N3CC([NH3+])C(c4cc(F)c(F)cc4F)C3)ncn2)c1,
+[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Ring1][=N],CCCC(CCC)C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1,8.47,XBYJCVDSFWJBSM-UHFFFAOYSA-N,11537386.0,"cid is 11537386,compound_name is 2-propyl-N-(5-sulfamoyl-2,3-dihydro-1H-inden-2-yl)pentanamide,cid_paras is 11537386,Molecular_Weight is 338.5,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 338.16641387,Monoisotopic_Mass is 338.16641387,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 495,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL381730,,127259.0
+[C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1],Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1,8.47,FYCOTGCSHZKHPR-UHFFFAOYSA-N,,,CHEMBL1236661,,
+[C][S][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][O][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1],CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1,8.47,FPTCGMGLTQPTGE-UHFFFAOYSA-N,,,CHEMBL1834096,,335449.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][S][=N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][O],O=C([O-])c1cccc(-c2ccc3c(c2)C(=NNc2nc4ccccc4s2)CCC3)n1,8.47,ZGERKAMDOWOUTN-UHFFFAOYSA-M,,,,O=C([O-])c1cccc(-c2ccc3c(c2)C(=NNc2nc4ccccc4s2)CCC3)n1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P],NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1,8.48,IXDVPACDZDRCTN-UHFFFAOYSA-N,446237.0,"CID is 446237,compound_name is 4-(Aminosulfonyl)-N-[(4-fluorophenyl)methyl]-benzamide,cid_paras is 446237,Molecular_Weight is 308.33,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 308.06309162,Monoisotopic_Mass is 308.06309162,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 447.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C],NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1,8.48,NTDFJEKGSGSXME-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1,
+[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][#C][O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#C][O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],O=C(NC1c2ccccc2CC1O)C(OCc1cc(F)ccc1F)C(O)C(O)C(OCc1cc(F)ccc1F)C(=O)NC1c2ccccc2CC1O,8.48,MHRYDJWKKUNWJY-UHFFFAOYSA-N,,,,O=C(NC1c2ccccc2CC1O)C(OCc1cc(F)ccc1F)C(O)C(O)C(OCc1cc(F)ccc1F)C(=O)NC1c2ccccc2CC1O,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,8.48,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,8.48,BJJPNOGMLLUCER-UHFFFAOYSA-N,21871574.0,"cid is 21871574,compound_name is benzyl N-[1-[[1-[[3,4-dihydroxy-5-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate,cid_paras is 21871574,Molecular_Weight is 909.1,XLogP3 is 6.4,Hydrogen_Bond_Donor_Count is 8,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 25,Exact_Mass is 908.46839226,Monoisotopic_Mass is 908.46839226,Topological_Polar_Surface_Area is 234,""Unit"":""Ų"",Heavy_Atom_Count is 66,Formal_Charge is 0,Complexity is 1400.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 8,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][=N][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,8.48,CBVCZFGXHXORBI-UHFFFAOYSA-P,,,,CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][O][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring2][=Branch1][C][C][C][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](CCCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(Br)cc1)C(C)(C)C,8.48,BUXZHPPMFKNUOP-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](CCCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(Br)cc1)C(C)(C)C,
+[C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=Ring1][N],CCNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1,8.48,PHHKWHBPRKFKKF-UHFFFAOYSA-N,,,CHEMBL1938764,,342086.0
+[C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][Ring1][O][Ring1][=C][C],CCc1ccc2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)C12C,8.48,CCHJJXMWNNECOU-UHFFFAOYSA-N,,,,CCc1ccc2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)C12C,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch2][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][O],CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C([NH3+])C(C)O)C(=O)NC(C=O)CO,8.48,CKMBYKBUGGXWSW-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C([NH3+])C(C)O)C(=O)NC(C=O)CO,
+[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],CC(C)c1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1,8.48,NCAVVYYIUQIEED-UHFFFAOYSA-N,,,CHEMBL1615280,,315532.0
+[C][C][Branch2][Ring2][=N][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][S][=O],CC1(CS(=O)(=O)N2CCN(c3ncc(OCc4cccc(C#N)c4)cn3)CC2)NC(=O)NC1=O,8.48,PKCWEIUDUFDFAG-UHFFFAOYSA-N,,,,CC1(CS(=O)(=O)N2CCN(c3ncc(OCc4cccc(C#N)c4)cn3)CC2)NC(=O)NC1=O,
+[C][O][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][O][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=NH2+1][C][Ring1][P][C][C][C][Ring1][Ring2],COc1cc2c(cc1OCCC[NH+]1CCCC1)NC(=[NH2+])C21CCC1,8.48,BKCDJTRMYWSXMC-UHFFFAOYSA-P,,,,COc1cc2c(cc1OCCC[NH+]1CCCC1)NC(=[NH2+])C21CCC1,
+[C][O][C][C][N][C][=N][C][=C][C][=C][Branch1][=C][C][#C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][N][Ring2][Ring1][C][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1,8.48,RZXMIHOUHYSGJO-UHFFFAOYSA-N,,,CHEMBL3128042,,404355.0
+[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],O=C(NC1c2ccccc2CC1O)C(OCc1ccccc1F)C(O)C(O)C(OCc1ccccc1F)C(=O)NC1c2ccccc2CC1O,8.49,LYHLPPXMBKMSSZ-UHFFFAOYSA-N,10484763.0,"cid is 10484763,compound_name is (2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide,cid_paras is 10484763,Molecular_Weight is 688.7,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 13,Exact_Mass is 688.25962250,Monoisotopic_Mass is 688.25962250,Topological_Polar_Surface_Area is 158,""Unit"":""Ų"",Heavy_Atom_Count is 50,Formal_Charge is 0,Complexity is 1040,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 7,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NC1c2ccccc2CC1O)C(OCc1ccccc1F)C(O)C(O)C(OCc1ccccc1F)C(=O)NC1c2ccccc2CC1O,
+[O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=C][Ring1][S][Cl],Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl,8.49,YCYDXOVJXVALHY-UHFFFAOYSA-N,97032.0,"This molecule is a member of the class of hydroxybiphenyls formed formally by chlorination of biphenyl-4,4'-diol at C-3, -3', -5 and -5'. It is a dichlorobenzene and a member of hydroxybiphenyls. It is functionally related to a biphenyl-4,4'-diol and a 3,3',5,5'-tetrachlorobiphenyl.",CHEMBL83116,,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,8.49,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],N#Cc1ccc(N2C(=O)C3C(O)CCN3C2=O)c2ccccc12,8.49,NHBIWLQQJPSMNP-UHFFFAOYSA-N,18756402.0,"cid is 18756402,compound_name is 4-(7-Hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile,cid_paras is 18756402,Molecular_Weight is 307.3,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 307.09569129,Monoisotopic_Mass is 307.09569129,Topological_Polar_Surface_Area is 84.6,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 583.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",CHEMBL218914,,135919.0
+[NH3+1][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring2][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],[NH3+]C1CN(CCc2ccc3c(c2)OCO3)C(=O)CC1c1cc(F)c(F)cc1F,8.49,DIRIFWIKLRTNMB-UHFFFAOYSA-O,,,,[NH3+]C1CN(CCc2ccc3c(c2)OCO3)C(=O)CC1c1cc(F)c(F)cc1F,
+[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][Branch2][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],Cc1ccc(C(=O)NC2CC2)cc1N=C1CC(=O)N(C)c2c1cnn2-c1ccc(F)cc1F,8.49,ZUITYPCUUIUMFK-UHFFFAOYSA-N,,,,Cc1ccc(C(=O)NC2CC2)cc1N=C1CC(=O)N(C)c2c1cnn2-c1ccc(F)cc1F,
+[C][N][C][=Branch1][C][=O][C][Branch1][C][F][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][=C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][N][=C][Ring1][N][Ring2][Ring1][O],CN1C(=O)C(F)C(Nc2ccc(I)cc2F)=C2C(=O)N(CC(O)CO)CN=C21,8.49,MLCFYJPLYQZEAP-UHFFFAOYSA-N,,,,CN1C(=O)C(F)C(Nc2ccc(I)cc2F)=C2C(=O)N(CC(O)CO)CN=C21,
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,8.49,YMARZQAQMVYCKC-UHFFFAOYSA-N,,,CHEMBL195725,,
+[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][F],CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F,8.49,WWRQXSNKYPVJOU-UHFFFAOYSA-N,,,CHEMBL2047876,,354579.0
+[C][O][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][O][C][C][C][Ring1][Branch1][C][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring2][Branch2],COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1,8.49,QWMNYFXRFHGYGS-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1,
+[C][C][NH2+1][C][C][N][Branch1][=Branch1][C][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring2][Ring1][Ring2],CC[NH2+]C1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,8.49,HCRKCZRJWPKOAR-UHFFFAOYSA-O,,,,CC[NH2+]C1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,
+[C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][Ring1][=N][N][C][Branch1][C][C][=O],COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,8.49,KEQWFKGIUJHEIA-UHFFFAOYSA-N,,,,COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,
+[O][=C][O][C][=C][Branch2][Ring2][O][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][C][Ring1][Ring1][C][C][C][C][C][C][Ring2][Ring1][#C],O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2,8.49,GDRNWAKVNIROCG-UHFFFAOYSA-N,,,,O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2,
+[C][C][N][N][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2],CCn1ncc2c(NC3CCOCC3)c(C(=O)NCc3ccccc3)cnc21,8.5,QZGJNFBMYYEFGM-UHFFFAOYSA-N,,,CHEMBL521203,,
+[C][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#C][C][=C][C][Branch1][P][C][C][=C][C][=C][Branch1][C][N][NH1][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][=N][C][Branch1][C][N][=N][Ring1][P],CC1CCC(C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1,8.5,TXXYVBLFLGPQOR-UHFFFAOYSA-N,,,,CC1CCC(C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1,
+[O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1],O=C(NCCCc1ccccc1)NC1CCCCC1,8.51,HBTZVNKXMFGOOJ-UHFFFAOYSA-N,,,CHEMBL1231909,,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][=C][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][O],COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)CC2C(=O)NO)cc1,8.51,SUSMVCKSLVPRCL-UHFFFAOYSA-N,,,CHEMBL437017,,
+[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][=C][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][O],COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)CC2C(=O)NO)cc1,8.51,SUSMVCKSLVPRCL-UHFFFAOYSA-N,,,CHEMBL437017,,
+[C][C][C][C][=C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][C][O][C][Branch1][C][O][Branch2][=Branch1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring2][#Branch1][C][Branch1][C][C][=C][C][C][C][C][Branch2][Ring1][C][O][C][=C][C][=C][C][Branch1][#Branch1][C][=C][N][Ring1][Branch1][C][=C][Ring1][#Branch2][C][Branch1][Ring1][O][C][C][Ring2][Ring1][Ring1][C][Branch1][C][C][C][Branch1][C][O][C][C][Ring2][Branch1][#Branch2][=O][C][Branch1][C][C][C][C][Ring2][Branch1][Ring1][O][C],CCC1C=C(C)C(O)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Oc4ccc5c(ccn5C)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,8.51,APSPCHLQXFEUHG-UHFFFAOYSA-N,155293168.0,"cid is 155293168,compound_name is (1R,9S,12S,13R,14S,17R,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-(1-methylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone,cid_paras is 155293168,Molecular_Weight is 937.2,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 13,Rotatable_Bond_Count is 8,Exact_Mass is 936.53474048,Monoisotopic_Mass is 936.53474048,Topological_Polar_Surface_Area is 193,""Unit"":""Ų"",Heavy_Atom_Count is 67,Formal_Charge is 0,Complexity is 1770,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 15,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 1,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC1C=C(C)C(O)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Oc4ccc5c(ccn5C)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,
+[C][C][N][C][=Branch1][C][=O][C][=C][N][N][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][N][O][C][=C][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch1][C],CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C,8.51,ZZTMFGIGOADCFX-UHFFFAOYSA-N,10134493.0,"This molecule is a solid. This compound belongs to the pyrrolotriazines. These are compounds containing a pyrrolotriazine moiety, which consists of a pyrrole ring fused to a triazine ring. This molecule is known to target mitogen-activated protein kinase 14.",CHEMBL252128,,
+[C][NH1+1][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][S][N][C][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2],C[NH+](C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1,8.51,KJUQWLSBEXCOOD-UHFFFAOYSA-O,,,,C[NH+](C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1,
+[C][O][C][C][O][C][Branch2][=Branch1][=Branch2][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],COCCOC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,8.51,RSTFVOGBJGGSOD-UHFFFAOYSA-N,,,,COCCOC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,
+[C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][Ring1][=N][N][C][Branch1][C][C][=O],COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,8.51,KEQWFKGIUJHEIA-UHFFFAOYSA-N,,,,COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,
+[C][=C][N][=C][C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][=C][Ring1][=N],c1cncc(N2CCC[NH2+]CC2)c1,8.51,JBOVXXZNZSULJJ-UHFFFAOYSA-O,,,,c1cncc(N2CCC[NH2+]CC2)c1,
+[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][C],Clc1ccccc1Nc1ccnc(Nc2ccc(-c3nnn[nH]3)cc2)n1,8.51,GADYBZMYJCZJLX-UHFFFAOYSA-N,,,CHEMBL2170416,,365214.0
+[C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring2][#Branch2][C][C][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][Ring2][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C,8.51,BWYPGXCADMHJEF-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C,
+[C][O][C][=C][C][Branch2][Ring2][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=N][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][Ring1][=C][=N][NH1][Ring2][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C],COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1,8.51,AQHXGQTWGFVXTB-UHFFFAOYSA-N,24774737.0,"cid is 24774737,compound_name is N~4~-{5-[2-(3,5-Dimethoxyphenyl)ethyl]-1h-Pyrazol-3-Yl}-N~2~-[(3-Methyl-1,2-Oxazol-5-Yl)methyl]pyrimidine-2,4-Diamine,cid_paras is 24774737,Molecular_Weight is 435.5,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 10,Exact_Mass is 435.20188768,Monoisotopic_Mass is 435.20188768,Topological_Polar_Surface_Area is 123,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 548.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2088096,,358519.0
+[C][C][C][=Branch1][C][=O][N][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][Ring2][Ring1][=Branch1][=O][C][Branch1][C][C][C],CCC(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(O)C[NH2+]C1Cc2ccc(cc2)OCCCNC(=O)C(C(C)CC)NC1=O)C(C)C,8.519999999999998,GGJVAHWDPSGNIX-UHFFFAOYSA-O,,,,CCC(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(O)C[NH2+]C1Cc2ccc(cc2)OCCCNC(=O)C(C(C)CC)NC1=O)C(C)C,
+[C][O][N][=C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2],CON=C1CC(C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1,8.519999999999998,RYMINZKMUZXTLF-UHFFFAOYSA-N,,,,CON=C1CC(C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1,
+[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][N],CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21,8.519999999999998,RWYREGSYPCNZTL-UHFFFAOYSA-M,,,,CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21,
+[C][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][N][=C][Ring1][N][C][S][C][C][=C][C][=C][C][Branch1][=N][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N],Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(O)C(F)(F)F)c1,8.519999999999998,ABHDJBQOHVWGAS-UHFFFAOYSA-N,10873284.0,"cid is 10873284,compound_name is 1-[3-[(4-Amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethanol,cid_paras is 10873284,Molecular_Weight is 410.4,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 5,Exact_Mass is 410.10759702,Monoisotopic_Mass is 410.10759702,Topological_Polar_Surface_Area is 84.4,""Unit"":""Ų"",Heavy_Atom_Count is 28,Formal_Charge is 0,Complexity is 509,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL325766,,64311.0
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][Branch2][Ring2][N][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O][C][Ring2][Ring2][#C][O],CC12CCC3c4ccc(O)cc4CCC3C1CC(CCCCCCCCC(=O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)C2O,8.519999999999998,CKSDYJASHNGOOS-UHFFFAOYSA-N,,,,CC12CCC3c4ccc(O)cc4CCC3C1CC(CCCCCCCCC(=O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)C2O,
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][Branch1][Ring1][C][O][C][Branch1][C][O][C][NH1+1][Ring1][O][O],[NH3+]C(Cc1ccc(O)cc1)C(=O)NC(C(=O)[O-])C1C(O)C(O)(CO)C(O)C[NH+]1O,8.519999999999998,YNVYTCBBBGXDHW-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccc(O)cc1)C(=O)NC(C(=O)[O-])C1C(O)C(O)(CO)C(O)C[NH+]1O,
+[C][=C][C][Branch1][C][O][C][O][C][Branch2][Branch1][#Branch1][C][C][C][Branch2][Ring2][=N][C][=C][C][Branch1][C][C][C][C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][O][C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1][C][C][C][Ring1][=N][O][O][Ring2][Ring1][Ring2][O][Ring2][Ring1][=N][C][C][C][Ring2][Ring2][C][O][C][Ring2][Ring2][#Branch1][C][Branch1][C][O][C][C][Branch1][C][C][C][O][C][Branch1][Branch2][C][C][C][C][O][Ring1][=Branch1][C][C][C][Ring1][O][C],C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)[O-])CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C,8.519999999999998,QNDVLZJODHBUFM-UHFFFAOYSA-M,,,,C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)[O-])CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C,
+[O][=C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O],O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO,8.519999999999998,NZNFLUOJACWZKX-UHFFFAOYSA-N,,,CHEMBL157813,,95387.0
+[C][C][=Branch1][C][=O][N][C][Branch2][Ring1][S][C][C][=C][C][=C][Branch1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Ring2][=O],CC(=O)NC(Cc1ccc(C(C(=O)[O-])C(=O)[O-])c(C(=O)[O-])c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,8.519999999999998,CGOGPQNYHFBUEF-UHFFFAOYSA-K,,,,CC(=O)NC(Cc1ccc(C(C(=O)[O-])C(=O)[O-])c(C(=O)[O-])c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=N+1][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],NS(=O)(=O)c1ccc(Nc2nccc(-c3c[nH]c4cccc[n+]34)n2)cc1,8.519999999999998,AYVFYAHVEWDRBK-UHFFFAOYSA-O,,,,NS(=O)(=O)c1ccc(Nc2nccc(-c3c[nH]c4cccc[n+]34)n2)cc1,
+[C][O][C][C][=C][NH1][C][=Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][S][C][#C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][Branch1][C][C][O][=C][Ring1][S][Ring2][Ring1][Ring2],COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC(O)C([NH3+])C(C)O)c21,8.519999999999998,RAKYKJWUUUKCCW-UHFFFAOYSA-O,,,,COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC(O)C([NH3+])C(C)O)c21,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][O][=O][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2],CC(=O)NC(CC(=O)[O-])C(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)NC(CC(=O)[O-])C(O)CSCc1ccccc1)C3,8.519999999999998,FKKQHUODZYWKQZ-UHFFFAOYSA-L,,,,CC(=O)NC(CC(=O)[O-])C(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)NC(CC(=O)[O-])C(O)CSCc1ccccc1)C3,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=O],CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C=O,8.519999999999998,UIKWKMPEAFPATF-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C=O,
+[NH3+1][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],[NH3+]C(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1,8.519999999999998,VTUWWZYFAXSACB-UHFFFAOYSA-O,,,,[NH3+]C(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1,
+[C][NH1+1][Branch1][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][N][=N+1][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],C[NH+](C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c[nH]c4cccn[n+]34)n2)cc1,8.519999999999998,BBZUBCUIVIEBCP-UHFFFAOYSA-P,,,,C[NH+](C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c[nH]c4cccn[n+]34)n2)cc1,
+[C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(NC(=O)C(CO)NS(=O)(=O)CCc1ccccc1)C(=O)NC(CO)CCCNC(N)=[NH2+],8.519999999999998,RWZMJXITHWDHNE-UHFFFAOYSA-O,,,,CC(NC(=O)C(CO)NS(=O)(=O)CCc1ccccc1)C(=O)NC(CO)CCCNC(N)=[NH2+],
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][NH2+1][C][C][=C][C][=C][Branch2][Ring2][#C][C][=C][C][=C][N][=C][N][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][O][Ring2][Ring1][S],CS(=O)(=O)CC[NH2+]Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,8.519999999999998,BCFGMOOMADDAQU-UHFFFAOYSA-O,,,,CS(=O)(=O)CC[NH2+]Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,
+[C][NH1+1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch2][Ring1][#Branch2][C][=N][NH1][C][=C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][P][Ring1][=C][=C][Ring2][Ring1][#Branch2],C[NH+](C)CCCC(=O)Nc1cc(C(=O)[O-])cc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1,8.519999999999998,QHYSKDAWIUFROA-UHFFFAOYSA-N,9549178.0,"cid is 9549178,compound_name is 3-{6-[(2-Chlorophenyl)amino]-1H-indazol-3-YL}-5-{[4-(dimethylamino)butanoyl]amino}benzoic acid,cid_paras is 9549178,Molecular_Weight is 492.0,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 9,Exact_Mass is 491.1724174,Monoisotopic_Mass is 491.1724174,Topological_Polar_Surface_Area is 110,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 725,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1092764,,217196.0
+[C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][O][N][=Ring1][O][C][C][Ring2][Ring1][=C],CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1,8.519999999999998,MMGXOGPDBICRQF-UHFFFAOYSA-O,142244592.0,"cid is 142244592,compound_name is [1-[[5-(5-Chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)azanium,cid_paras is 142244592,Molecular_Weight is 484.0,XLogP3 is 5.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 483.16215,Monoisotopic_Mass is 483.16215,Topological_Polar_Surface_Area is 96.1,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 1,Complexity is 677.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1,
+[C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=N],CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1,8.519999999999998,BDLMBQRBNPDCSS-UHFFFAOYSA-O,,,,CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1,
+[O][=C][C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][Branch1][C][Cl][N][Ring1][S][C][C][NH2+1][C][C][=C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1],O=c1c(NCCc2ccccn2)ncc(Cl)n1CC[NH2+]Cc1csc2ccc(Cl)cc12,8.519999999999998,OJVAWFNDGCYHKF-UHFFFAOYSA-O,,,,O=c1c(NCCc2ccccn2)ncc(Cl)n1CC[NH2+]Cc1csc2ccc(Cl)cc12,
+[C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][Branch1][C][O][C][=N][O][C][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2],CCOC(=O)NC(CCCC[NH3+])C(O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,8.519999999999998,DAMMIOKKXADWDQ-UHFFFAOYSA-O,,,,CCOC(=O)NC(CCCC[NH3+])C(O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1,
+[C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][N][=C][Ring1][P][N],COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,8.519999999999998,JRNJNYBQQYBCLE-UHFFFAOYSA-N,6918852.0,"This molecule is an orally bioavailable diaminopyrimidine compound and a cyclin-dependent kinase (CDK) inhibitor with potential antineoplastic activity. CDKs are ATP-dependent serine/threonine kinases that are important regulators of cell cycle progression and are frequently overexpressed in cancerous cells. R547 selectively binds to and inhibits CDKs, especially CDK1/cyclin B, CDK2/cyclin E, and CDK4/cyclin D1. The inhibition of CDKs results in cell cycle arrest, inhibition of tumor cell proliferation, and induction of apoptosis. By inhibiting CDK activity, R547 also reduces phosphorylation of the retinoblastoma (Rb) protein, thereby preventing activation of transcription factor E2F and leading to further suppression of tumor cell proliferation.",CHEMBL384304,,
+[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][N][=C][Branch1][N][N][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][Branch1][C][C][C][Ring2][Ring1][O][=O],Cn1c(=O)c2c(nc(N3CCCC([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O,8.519999999999998,XJNKUWDMCBZMTG-UHFFFAOYSA-O,,,,Cn1c(=O)c2c(nc(N3CCCC([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O,
+[C][O][C][=C][C][=C][Branch2][Branch1][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch1],COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccccc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1,8.519999999999998,BCPFCXDCWUXOGT-UHFFFAOYSA-N,9549238.0,"cid is 9549238,compound_name is 3-(4-Methoxyphenyl)-N-(Phenylsulfonyl)-1-[3-(Trifluoromethyl)benzyl]-1h-Indole-2-Carboxamide,cid_paras is 9549238,Molecular_Weight is 564.6,XLogP3 is 6.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 7,Exact_Mass is 564.13306288,Monoisotopic_Mass is 564.13306288,Topological_Polar_Surface_Area is 85.8,""Unit"":""Ų"",Heavy_Atom_Count is 40,Formal_Charge is 0,Complexity is 957,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL376627,,137049.0
+[C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring2][Ring2][Ring2],CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2,8.519999999999998,WHEOASILVTUPNR-UHFFFAOYSA-N,,,CHEMBL1231352,,228828.0
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,8.519999999999998,QAGYKUNXZHXKMR-UHFFFAOYSA-O,40467346.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir.,,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)c1,8.519999999999998,YDCNYSQITCUGST-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)c1,
+[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][N][O][C][=C][C][=C][O][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][O][C][C][C][C][C][NH1+1][Ring1][Branch1][C][=C][Ring1][#C][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2][=C][C][=N][Ring2][Ring1][S],CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCC5CCC[NH+]5C)c4)nc3c2)ccn1,8.519999999999998,KMNCFOUKJYOZIF-UHFFFAOYSA-O,,,,CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCC5CCC[NH+]5C)c4)nc3c2)ccn1,
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],CCCCNC(=O)C(C)CC(O)C([NH3+])CC(C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12,8.519999999999998,XZLFXZZCYRJLTI-UHFFFAOYSA-O,,,,CCCCNC(=O)C(C)CC(O)C([NH3+])CC(C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12,
+[C][=C][C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch1][C][C][NH2+1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC[NH2+]CCc1c[nH]c2ccccc12,8.519999999999998,MYFRJCYMRYXZQB-UHFFFAOYSA-O,,,,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC[NH2+]CCc1c[nH]c2ccccc12,
+[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2],CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1,8.519999999999998,GPMRAYXRPZKTFK-UHFFFAOYSA-O,,,,CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1,
+[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][NH1][N][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],O=C(Nc1ccc(F)cc1)c1[nH]ncc1NC(=O)c1c(F)cccc1F,8.519999999999998,BDRDBXXWQDFXEC-UHFFFAOYSA-N,,,CHEMBL518383,,
+[C][O][C][C][NH1+1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][F][C][C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],COC1C[NH+](CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)CC1NC(=O)c1ccc(Cl)s1,8.519999999999998,BOCLXHFYRGMFSC-UHFFFAOYSA-O,,,,COC1C[NH+](CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)CC1NC(=O)c1ccc(Cl)s1,
+[C][O][C][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][N][=O][C][Branch1][C][C][=C][C][Branch1][C][C][C][Ring2][Ring1][P][O],COC1CC(C)Cc2cc(O)cc(c2)NC(=O)C(C)=CCCC(C)C(OC(N)=O)C(C)=CC(C)C1O,8.519999999999998,RMHMHRXSAMJROO-UHFFFAOYSA-N,,,,COC1CC(C)Cc2cc(O)cc(c2)NC(=O)C(C)=CCCC(C)C(OC(N)=O)C(C)=CC(C)C1O,
+[O][=C][Branch2][Ring1][P][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][NH1][Ring1][S][N][C][C][C][Ring1][Ring1],O=C(Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1)NC1CC1,8.519999999999998,LOLPPWBBNUVNQZ-UHFFFAOYSA-O,,,,O=C(Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1)NC1CC1,
+[C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=C][C][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],COc1cc(O)ccc1C=C1CCCN=C1c1cccnc1,8.519999999999998,KXAAIPFSUGPVMQ-UHFFFAOYSA-N,,,,COc1cc(O)ccc1C=C1CCCN=C1c1cccnc1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring2][#Branch2][C][C][=C][C][=N][C][Branch1][=C][C][=C][C][=C][C][=N][NH1][C][=C][Ring1][=Branch2][Ring1][Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5n[nH]cc45)nc(N4CCOCC4)c3s2)CC1,8.519999999999998,LHNIIDJUOCFXAP-UHFFFAOYSA-O,26919731.0,"cid is 26919731,compound_name is 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine,cid_paras is 26919731,Molecular_Weight is 514.6,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 5,Exact_Mass is 514.16950513,Monoisotopic_Mass is 514.16950513,Topological_Polar_Surface_Area is 145,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 1,Complexity is 832.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5n[nH]cc45)nc(N4CCOCC4)c3s2)CC1,
+[C][C][C][=C][Branch2][Ring1][=N][N][C][=N][C][Branch1][P][N][C][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][=C][Ring1][S][Cl][NH1][N][=Ring2][Ring1][#Branch1],Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)[nH]n1,8.519999999999998,PDOQBOJDRPLBQU-UHFFFAOYSA-N,46861588.0,This molecule is a member of pyrimidines and an organohalogen compound.,CHEMBL2141865,,361318.0
+[C][O][C][C][C][=N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][=N][C][Branch1][P][N][C][C][NH2+1][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][O][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][N][O][C],COC1Cc2nc(-c3cc(F)ccc3O)nc(NC3C[NH2+]CC3C(C)(C)O)c2CC1OC,8.519999999999998,WITPQMQNPNOXFL-UHFFFAOYSA-O,,,,COC1Cc2nc(-c3cc(F)ccc3O)nc(NC3C[NH2+]CC3C(C)(C)O)c2CC1OC,
+[C][C][N][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][O],CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N(c2ccccc2)S(C)(=O)=O)c1,8.519999999999998,SMMANAWVXZZNER-UHFFFAOYSA-O,,,,CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N(c2ccccc2)S(C)(=O)=O)c1,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring2][Ring2],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2[NH2+]CCN(Cc3ccccc3)C2=O)c1,8.519999999999998,XKXGRRZAMDHVGR-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2[NH2+]CCN(Cc3ccccc3)C2=O)c1,
+[C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][=Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][O],Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O,8.519999999999998,MHPMAOLCNNEBOA-UHFFFAOYSA-N,,,CHEMBL501724,,186592.0
+[N][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][=C][O][C][=C][Branch1][C][Br][C][=C][C][Branch1][#C][C][C][=N][NH1][C][=N][N][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][P][F][=C][Ring2][Ring1][#Branch2],N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4nnccc34)c2F)c1,8.519999999999998,OHQMEDBYNUAVNE-UHFFFAOYSA-N,,,CHEMBL456649,,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=C][Branch2][Ring1][S][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][N][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],CC(C)(C)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1,8.519999999999998,ZMOVBEOGACXUBZ-UHFFFAOYSA-N,,,,CC(C)(C)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1,
+[C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][C][C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][C][O][=C][Ring1][=C][O][C][Branch1][C][O][C][Ring2][Ring1][O][O],CNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O,8.519999999999998,NSQDVYXOGVOLPV-UHFFFAOYSA-N,,,,CNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O,
+[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][=C][C][O][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][Branch1][N][C][C][O][N][=C][N][=C][Ring1][#Branch2][Ring1][=N][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O][C][Ring2][Ring2][#Branch1][=O],O=C1C=C(c2ccc(F)cc2)C=C(C(=O)NCC=CC2OC(n3cnc4c(NCCO)ncnc43)C(O)C2O)C1=O,8.519999999999998,ITDJXRGMXVXOFA-UHFFFAOYSA-N,,,,O=C1C=C(c2ccc(F)cc2)C=C(C(=O)NCC=CC2OC(n3cnc4c(NCCO)ncnc43)C(O)C2O)C1=O,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Cl],Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl,8.519999999999998,AWAKIULNKVOBKE-UHFFFAOYSA-N,,,CHEMBL1078535,,
+[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][C][C][=C][C][=C][Branch1][P][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][N][=C][C][=N][Ring1][Branch1][C][=C][Ring1][S],Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)[O-])n2nccn2)cc1,8.519999999999998,MBNINRCJDJMURD-UHFFFAOYSA-M,,,,Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)[O-])n2nccn2)cc1,
+[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][O][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O][C][Branch1][C][C][O],CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,8.519999999999998,GLLJROCIIOPSCB-UHFFFAOYSA-M,,,,CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O,
+[C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][O],CCCCCCCCC=CCCCCCCCC(O)c1nnc(-c2ccccn2)o1,8.519999999999998,XDHFVKCDGNUPTP-UHFFFAOYSA-N,,,,CCCCCCCCC=CCCCCCCCC(O)c1nnc(-c2ccccn2)o1,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][Ring1][#C][=C][Ring2][Ring2][Branch1],CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3ccccc3)CC[NH2+]2)c1,8.519999999999998,KDRUCCZCGHVXGH-UHFFFAOYSA-O,,,,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3ccccc3)CC[NH2+]2)c1,
+[C][N+1][C][C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][=N][Ring1][P][C][Ring2][Ring1][N],C[N+]1CC2(CNC(=O)c3c2[nH]c2c3ccc3cnc(-c4ccccc4F)cc32)C1,8.519999999999998,DUYCUJJHBJYQBH-UHFFFAOYSA-N,,,,C[N+]1CC2(CNC(=O)c3c2[nH]c2c3ccc3cnc(-c4ccccc4F)cc32)C1,
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,8.519999999999998,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][C][O][C][Branch2][Branch1][=N][O][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][N][Branch1][C][O][C][Ring2][Ring1][C][C][C][C][Ring2][Ring1][Branch2][Branch1][C][O][C][Ring2][Ring1][=C][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch1][O],CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,8.519999999999998,LPMXVESGRSUGHW-UHFFFAOYSA-N,4605.0,"This molecule appears as odorless, white crystals or crystalline powder as an octahydrate. Used to produce rapid digitalization in acute congestive heart failure. Also recommended in treatment of atrial or nodal paroxysmal tachycardia and atrial flutter. (EPA, 1998)",CHEMBL1720907,,
+[C][C][Branch1][C][C][C][C][=N][N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][O][=N][C][=Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],CC(C)c1cnn2c(NCc3ccccc3)cc(NC(CO)C(O)CO)nc12,8.519999999999998,KRIWIRSMQRQYJG-UHFFFAOYSA-N,,,,CC(C)c1cnn2c(NCc3ccccc3)cc(NC(CO)C(O)CO)nc12,
+[C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N],Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccccc2)c1N,8.519999999999998,DMYYPSLMFSEFCK-UHFFFAOYSA-N,,,CHEMBL1234931,,228957.0
+[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][C][NH2+1][C][Ring1][=Branch1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][Ring2][Ring1][#Branch1][=Ring1][N],NC(=O)c1cnc(NC2CCC[NH2+]C2)c2cc(-c3ccc(Cl)cc3)sc12,8.519999999999998,QTBPGDBHORPJSA-UHFFFAOYSA-O,,,,NC(=O)c1cnc(NC2CCC[NH2+]C2)c2cc(-c3ccc(Cl)cc3)sc12,
+[C][C][O][C][=Branch1][C][=O][C][S][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][NH2+1][O],CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CCC2[NH2+]O,8.519999999999998,QYLSTMUUGZIRBY-UHFFFAOYSA-O,,,,CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CCC2[NH2+]O,
+[C][=C][C][Branch2][Ring2][=Branch1][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=N][NH1][C][=Ring1][Branch1][Ring1][=Branch2][=C][C][=N][Ring2][Ring1][=N],c1cc(-c2nn(C3CC[NH2+]CC3)cc2-c2ccc3c(c2)Cc2cn[nH]c2-3)ccn1,8.519999999999998,OAHNTYYIALLVPB-UHFFFAOYSA-O,,,,c1cc(-c2nn(C3CC[NH2+]CC3)cc2-c2ccc3c(c2)Cc2cn[nH]c2-3)ccn1,
+[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][N][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1,8.519999999999998,UIBPLELQTBSRIZ-UHFFFAOYSA-O,,,,Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1,
+[C][C][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Branch2][Ring2][N][C][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1],CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,8.519999999999998,MYXACKZCYFKMTE-UHFFFAOYSA-N,124335003.0,"cid is 124335003,compound_name is N-[3-[(1S)-1-[(3R,6R)-2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,cid_paras is 124335003,Molecular_Weight is 602.7,XLogP3 is 6.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 11,Exact_Mass is 602.20622782,Monoisotopic_Mass is 602.20622782,Topological_Polar_Surface_Area is 111,""Unit"":""Ų"",Heavy_Atom_Count is 42,Formal_Charge is 0,Complexity is 1030,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][S][NH2+1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C([NH2+]OC(=O)Nc2ccccc2)OC(CO)C(O)C1O,8.519999999999998,BBEBTBDOQNIYPZ-UHFFFAOYSA-O,,,,CC(=O)NC1C([NH2+]OC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][Branch2][Ring1][#Branch2][N][=C][Branch1][C][C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][Ring2][=O],COc1ccccc1N1Cc2c(nc(C)c(C[NH3+])c2-c2ccc(Cl)cc2Cl)C1=O,8.519999999999998,YFKUZVBMNGNFRI-UHFFFAOYSA-O,,,,COc1ccccc1N1Cc2c(nc(C)c(C[NH3+])c2-c2ccc(Cl)cc2Cl)C1=O,
+[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][=N][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1,8.519999999999998,YTSDNPLOCDVGNB-UHFFFAOYSA-N,,,CHEMBL1785020,,328412.0
+[O][=C][Branch1][C][O-1][C][=C][C][=C][N][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring1][=N][=C][Ring1][P],O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,8.519999999999998,TXEIIPDJKFWEEC-UHFFFAOYSA-M,71772370.0,"This molecule is a monocarboxylic acid anion that is the conjugate base of tafamidis, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a member of tafamidis.",,O=C([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,
+[NH3+1][C][C][C][C][NH3+1],[NH3+]CCCC[NH3+],8.519999999999998,KIDHWZJUCRJVML-UHFFFAOYSA-P,3452892.0,"This molecule is an alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a putrescine.",,[NH3+]CCCC[NH3+],
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][=C][N][Ring2][Ring1][Branch1][C][C][C][=Branch1][C][=O][O-1],CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)[O-],8.519999999999998,FXZDYVDTIVZZCX-UHFFFAOYSA-M,,,,CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)[O-],
+[C][O][C][=C][C][=C][C][=Branch1][=N][=C][Ring1][=Branch1][C][N+1][C][C][NH2+1][C][C][Ring1][=Branch1][O][C][=Branch1][#C][=C][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O],COc1ccc2c(c1C[N+]1CC[NH2+]CC1)OC(=Cc1[nH]nc3ccccc13)C2=O,8.519999999999998,DNEYFDDBMNPCDR-UHFFFAOYSA-O,,,,COc1ccc2c(c1C[N+]1CC[NH2+]CC1)OC(=Cc1[nH]nc3ccccc13)C2=O,
+[C][C][Branch1][C][C][C][C][N][Branch1][#C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],CC(C)CCN(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2c1,8.519999999999998,MRJCPNBIHXIUFQ-UHFFFAOYSA-N,,,,CC(C)CCN(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2c1,
+[C][O][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][C][=N][C][=N][N][Ring1][Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][Ring1][=C][C][C][C][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][C][Cl][C][=Ring1][#Branch1][Br],COC1CN(c2nc(-c3ncnn3C)c(C(=O)[O-])s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Br,8.519999999999998,IXOKPDRRYHAGRW-UHFFFAOYSA-M,,,,COC1CN(c2nc(-c3ncnn3C)c(C(=O)[O-])s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Br,
+[N][#N+2][=N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2],N#[N+2]=NC1CC(C(=O)N2CCCC2C=N)N(C(=O)CCCc2ccccc2)C1,8.519999999999998,TZXCMMKUXJFZPY-UHFFFAOYSA-N,,,,N#[N+2]=NC1CC(C(=O)N2CCCC2C=N)N(C(=O)CCCc2ccccc2)C1,
+[C][N][C][=C][Branch2][Branch1][Ring2][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][N][Cl][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring2][Ring1],Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1,8.519999999999998,BXKNUXDLZJPPBO-UHFFFAOYSA-N,,,CHEMBL3109945,,401116.0
+[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=N][C][=C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][=C][Ring1][=C][N][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1],CC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N1CCCC([NH3+])C1,8.519999999999998,ULMRMVZQMKZWKJ-UHFFFAOYSA-O,,,,CC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N1CCCC([NH3+])C1,
+[O][=C][Branch2][Branch1][C][N][C][NH1][N][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][P][=C][C][=Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1],O=C(Nc1[nH]nc2ccc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)cc12)c1ccco1,8.519999999999998,LBIIPAPYSBCHHH-UHFFFAOYSA-N,,,,O=C(Nc1[nH]nc2ccc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)cc12)c1ccco1,
+[O][=S][=Branch1][C][=O][Branch1][Branch2][N][C][B][Branch1][C][O][O][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N],O=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)c(Cl)c1,8.519999999999998,PFJLILKXTJECEF-UHFFFAOYSA-N,,,,O=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)c(Cl)c1,
+[C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring2][=Branch2][N][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][#C],COC(=O)C1CCC(n2c(NC(=O)c3ccccc3)nc3ccc(C[NH+]4CCCCC4)cc32)CC1,8.519999999999998,NFTRTTWPZBZTLY-UHFFFAOYSA-O,,,,COC(=O)C1CCC(n2c(NC(=O)c3ccccc3)nc3ccc(C[NH+]4CCCCC4)cc32)CC1,
+[C][O][C][C][C][C][C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][C][NH2+1][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring1],COCCCCC1(CNC(=O)C2C[NH2+]CC(NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21,8.519999999999998,LBPUIWQYAGTBDC-UHFFFAOYSA-O,,,,COCCCCC1(CNC(=O)C2C[NH2+]CC(NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21,
+[NH3+1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][=N],[NH3+]C1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,8.519999999999998,JDUBGYFRJFOXQC-UHFFFAOYSA-O,,,,[NH3+]C1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,
+[C][N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][#C][=O],CN1C(=[NH2+])NC2(c3cc(-c4cccc(C#N)c4)cs3)CN(C(=O)c3ccccc3)CC2C1=O,8.519999999999998,POOXGNGZUXTIQE-UHFFFAOYSA-O,,,,CN1C(=[NH2+])NC2(c3cc(-c4cccc(C#N)c4)cs3)CN(C(=O)c3ccccc3)CC2C1=O,
+[C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][C][Ring1][=Branch2][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][C][Ring2][Ring1][=Branch2],COc1cccnc1N1CC2C(=O)N(C)C(=[NH2+])NC2(c2cc(-c3cccc(C#N)c3)cs2)C1,8.519999999999998,OVZBZLASXPSCEA-UHFFFAOYSA-O,,,,COc1cccnc1N1CC2C(=O)N(C)C(=[NH2+])NC2(c2cc(-c3cccc(C#N)c3)cs2)C1,
+[N][#C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][#Branch2],N#CC=Cc1cc(Cl)cc(Oc2ccc(Cl)cc2OCCn2ccc(=O)[nH]c2=O)c1,8.519999999999998,LXPGWIGXHHBGJC-UHFFFAOYSA-N,123774404.0,"cid is 123774404,compound_name is 3-[3-Chloro-5-[4-chloro-2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]phenyl]prop-2-enenitrile,cid_paras is 123774404,Molecular_Weight is 444.3,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 443.0439614,Monoisotopic_Mass is 443.0439614,Topological_Polar_Surface_Area is 91.7,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 735,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,N#CC=Cc1cc(Cl)cc(Oc2ccc(Cl)cc2OCCn2ccc(=O)[nH]c2=O)c1,
+[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][S][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring1][=C],O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-n2ncc3ccccc32)n1,8.519999999999998,WQIZBWOPEUALCL-UHFFFAOYSA-O,,,,O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-n2ncc3ccccc32)n1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][=C][C][=N][C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring1][=C][C][C][Ring2][Ring1][=N],CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(O)CC3)n2)CC1,8.519999999999998,VUQJMYORHRVTLM-UHFFFAOYSA-N,,,,CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(O)CC3)n2)CC1,
+[C][=C][C][Branch1][C][F][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][C][=N][C][=C][Ring2][Ring1][=Branch2][N][Branch1][C][C][C][Ring2][Ring2][Branch1][=O],C=CC1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)N[NH+]4CC[NH+](C)CC4)cc3OC)ncc2N(C)C1=O,8.519999999999998,IVRPFXYSCCXTAK-UHFFFAOYSA-P,,,,C=CC1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)N[NH+]4CC[NH+](C)CC4)cc3OC)ncc2N(C)C1=O,
+[C][N][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring2][Ring1][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][O],CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1,8.519999999999998,BUWQYHYHSQTERY-UHFFFAOYSA-N,,,CHEMBL2392714,,387627.0
+[N][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=N][Ring2][Ring1][#Branch2],Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1,8.519999999999998,CYPHXCMPISHSDL-UHFFFAOYSA-N,,,CHEMBL2393183,,387882.0
+[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][NH1+1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][N][C][Ring2][Ring1][Branch2][=O],CC1Oc2ccc(C[NH+]3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O,8.519999999999998,UXKGKMDPTXLNNA-UHFFFAOYSA-O,,,,CC1Oc2ccc(C[NH+]3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O,
+[C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1],Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1,8.519999999999998,FYCOTGCSHZKHPR-UHFFFAOYSA-N,,,CHEMBL1236661,,
+[C][C][=C][N][Branch2][Ring1][=N][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=Branch2][N][C][C][C][O][C][Ring1][Branch1][=C][Ring1][S][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],Cc1cn(-c2cc(F)c(C(N)=O)c(NC3CCOC3)c2)c2c1C(=O)CC(C)(C)C2,8.519999999999998,GAGDTKJJVCLACJ-UHFFFAOYSA-N,,,,Cc1cn(-c2cc(F)c(C(N)=O)c(NC3CCOC3)c2)c2c1C(=O)CC(C)(C)C2,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][Branch2][Branch1][C][C][O][C][=C][C][Branch2][Ring1][C][O][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][=C][Ring2][Ring1][O][=C][Ring2][Ring2][Ring1],NC(=[NH2+])c1cccc(COc2cc(OCc3cccc(C(N)=[NH2+])c3)cc(C(=O)NC3CCC([NH3+])CC3)c2)c1,8.519999999999998,UKPKEJBTCDGYRU-UHFFFAOYSA-Q,,,,NC(=[NH2+])c1cccc(COc2cc(OCc3cccc(C(N)=[NH2+])c3)cc(C(=O)NC3CCC([NH3+])CC3)c2)c1,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][Branch2][N][C][=N][C][Branch1][P][C][=C][NH1][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][C][=C][Ring1][S][F],O=C([O-])C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,8.519999999999998,JGPXDNKSIXAZEQ-UHFFFAOYSA-M,,,,O=C([O-])C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,
+[C][C][Branch1][C][O][C][C][O][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Branch2][Ring1][=Branch2][C][C][=C][Branch1][O][C][#C][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][O][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][#Branch2][=O],CC(O)CC1OCC(C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])C1=O,8.519999999999998,HBHITDKHOXLFLK-UHFFFAOYSA-M,,,,CC(O)CC1OCC(C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])C1=O,
+[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1+1][=C][N][Ring1][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#Branch2][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],O=c1cc(N2CCOCC2)[nH+]c2n1CCC(C(F)(F)F)N2CC(O)c1ccccc1,8.519999999999998,PZFUMOISBVVUGC-UHFFFAOYSA-O,,,,O=c1cc(N2CCOCC2)[nH+]c2n1CCC(C(F)(F)F)N2CC(O)c1ccccc1,
+[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N][O][C],COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc2ccccc2)c1OC,8.519999999999998,QAWMQQLOQHCIJW-UHFFFAOYSA-N,,,CHEMBL3315083,,424092.0
+[O][=C][Branch1][C][O-1][C][C][=C][C][Branch1][C][I][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2][C][Branch1][C][I][=C][Ring1][P],O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,8.529999999999998,UOWZUVNAGUAEQC-UHFFFAOYSA-M,21679629.0,"cid is 21679629,compound_name is 3,3',5-Triiodothyroacetate,cid_paras is 21679629,Molecular_Weight is 620.92,XLogP3 is 5.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 620.7557,Monoisotopic_Mass is 620.7557,Topological_Polar_Surface_Area is 69.6,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is -1,Complexity is 351.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,
+[C][C][C][C][C][C][Branch1][C][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O-1],CCCCCC(S)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)[O-],8.54,GOIYKVXXGCPHQU-UHFFFAOYSA-M,,,,CCCCCC(S)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)[O-],
+[C][C][C][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][N][=N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][N][=C][Ring1][=C][Ring2][Ring1][N],CCCOCCn1c(=O)c(=NCC[NH+]2CCOCC2)[nH]c2ccc(-c3ccc(OC)nc3)nc21,8.54,KSAKYDGQTISGJC-UHFFFAOYSA-O,,,,CCCOCCn1c(=O)c(=NCC[NH+]2CCOCC2)[nH]c2ccc(-c3ccc(OC)nc3)nc21,
+[C][C][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][NH1][Ring1][N][C][C][C][NH2+1][Ring1][P],CC1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1,8.54,JNAHVYVRKWKWKQ-UHFFFAOYSA-O,,,,CC1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1,
+[C][C][Branch1][C][C][Branch1][C][NH3+1][C][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring2][Ring1],CC(C)([NH3+])c1cc(NC(=O)C2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1,8.54,NHVJQLRLGGPUJY-UHFFFAOYSA-O,,,,CC(C)([NH3+])c1cc(NC(=O)C2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1,
+[C][C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][=C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1],CCCc1nc(C)c2c(C)nc3cc(OCc4ccc5ccccc5n4)ccc3n12,8.54,GTARNYHXAGVZST-UHFFFAOYSA-N,,,,CCCc1nc(C)c2c(C)nc3cc(OCc4ccc5ccccc5n4)ccc3n12,
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][C][N][=N][C][=N][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring1][P],CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1,8.54,QIPHQMPGDDKWIL-UHFFFAOYSA-O,,,,CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1,
+[NH3+1][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=C][N][N][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring1][#C][N][=Ring2][Ring1][Ring1],[NH3+]C1CCCCC1Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1,8.54,LODPYXJMYAQIRB-UHFFFAOYSA-O,,,,[NH3+]C1CCCCC1Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1,
+[C][C][O][C][Branch2][Branch1][=N][O][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][N][Branch1][C][O][C][Ring2][Ring1][C][C][C][C][Ring2][Ring1][Branch2][Branch1][C][O][C][Ring2][Ring1][=C][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch1][O],CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,8.55,LPMXVESGRSUGHW-UHFFFAOYSA-N,4605.0,"This molecule appears as odorless, white crystals or crystalline powder as an octahydrate. Used to produce rapid digitalization in acute congestive heart failure. Also recommended in treatment of atrial or nodal paroxysmal tachycardia and atrial flutter. (EPA, 1998)",CHEMBL1720907,,
+[C][C][NH1+1][C][C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][C][Branch1][Ring1][O][C][C][C][C][C][C][Branch1][Ring1][O][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Ring1][#Branch2][C][Ring1][=Branch2][O][C][C][Branch1][C][O][Branch1][=N][C][Branch1][Ring1][O][C][C][Ring2][Ring2][N][Ring2][Ring1][Ring2][C][Ring2][Ring2][#C][Ring2][Ring1][Branch1],CC[NH+]1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,8.55,XLTANAWLDBYGFU-UHFFFAOYSA-O,,,,CC[NH+]1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,
+[C][N][C][=N][C][=C][Ring1][Branch1][C][Branch1][C][O][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][P][O][Ring2][Ring1][Ring2],Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(C#N)c3)c2o1,8.55,NYEPLLLECMESPU-UHFFFAOYSA-N,,,CHEMBL473148,,172682.0
+[O][=C][Branch2][Ring1][Branch2][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][NH1+1][Ring1][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(CC1CCC(O)C2C(O)C(O)C[NH+]12)c1ccccc1,8.55,HEBIMHSFXQMUTK-UHFFFAOYSA-O,,,,O=C(CC1CCC(O)C2C(O)C(O)C[NH+]12)c1ccccc1,
+[C][O][C][=C][C][=C][Branch2][Branch1][#C][N][C][=N][C][=N][C][Branch2][Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][=C][C][=C][Ring2][Ring1][#Branch1][C][=N][Ring2][Ring2][Branch1][C][=C][Ring2][Ring2][N],COc1ccc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4ccc(C[NH+]5CC[NH+](C)CC5)cc4)ccc3C)n2)cc1,8.55,GYWHBDTXHKFFLF-UHFFFAOYSA-P,,,,COc1ccc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4ccc(C[NH+]5CC[NH+](C)CC5)cc4)ccc3C)n2)cc1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O],CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1,8.55,DZEKZLIXNYUATR-UHFFFAOYSA-N,,,CHEMBL593241,,208060.0
+[C][S][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][O],CSCCC([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)O,8.55,MTDHQKMRDUIBAO-UHFFFAOYSA-N,,,,CSCCC([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)O,
+[C][C][Branch1][C][C][N][N][=C][Branch2][Ring1][#C][C][=C][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][=N],CC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c(N)ncnc21,8.55,MGARWHQGMCYTAL-UHFFFAOYSA-N,,,CHEMBL2078817,,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,8.56,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][C][C][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2],CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,8.57,WYZWZEOGROVVHK-UHFFFAOYSA-N,5033.0,This molecule is a macrocyclic antifungal antibiotic that inhibits signal-dependent transcriptional activation and induces differentiation in leukemia. (NCI),CHEMBL3972342,,
+[C][S][C][C][NH2+1][C][Branch1][P][C][=C][NH1][C][C][=Branch1][C][=O][NH1][C][=N][C][Ring1][#Branch2][=Ring1][#Branch1][C][Branch1][C][O][C][Ring1][S][O],CSCC1[NH2+]C(c2c[nH]c3c(=O)[nH]cnc23)C(O)C1O,8.57,CEGIKIXYDFDYDN-UHFFFAOYSA-O,,,,CSCC1[NH2+]C(c2c[nH]c3c(=O)[nH]cnc23)C(O)C1O,
+[N][#C][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12,8.57,NSSOSHDCWCMNDM-UHFFFAOYSA-N,6102691.0,"cid is 6102691,compound_name is 3-(3-Fluoro-4-hydroxyphenyl)-7-hydroxy-1-naphthonitrile,cid_paras is 6102691,Molecular_Weight is 279.26,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 279.06955672,Monoisotopic_Mass is 279.06955672,Topological_Polar_Surface_Area is 64.2,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 420,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL192154,,
+[C][NH1+1][C][C][NH1+1][Branch2][Branch1][C][C][C][O][C][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][C][=N][C][Ring1][P][=C][Ring2][Ring1][N][C][C][Ring2][Ring2][Branch1],C[NH+]1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,8.57,OUKYUETWWIPKQR-UHFFFAOYSA-P,,,,C[NH+]1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,
+[O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2],Oc1ccc(C2Oc3ccc(O)cc3C3CCCC32)cc1,8.57,XIESSJVMWNJCGZ-UHFFFAOYSA-N,,,,Oc1ccc(C2Oc3ccc(O)cc3C3CCCC32)cc1,
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,8.57,QAGYKUNXZHXKMR-UHFFFAOYSA-O,40467346.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir.,,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,
+[NH3+1][C][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N+1][=Branch1][C][=O][C][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N+1][=Branch1][C][=O][C][=O][N][C][Ring2][Ring1][#Branch1][=O],[NH3+]CCCCC(NC(=O)C([NH3+])CO)C(=O)NCC(=O)NC(CCC[N+](=O)C=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC1CCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C=O)NC1=O,8.57,RKFQFDCAAGTDDN-UHFFFAOYSA-R,,,,[NH3+]CCCCC(NC(=O)C([NH3+])CO)C(=O)NCC(=O)NC(CCC[N+](=O)C=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC1CCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C=O)NC1=O,
+[NH3+1][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N+1][=Branch1][C][=O][C][=O][N][C][Ring2][Ring1][Branch2][=O].[NH3+1][C][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][C][=O],[NH3+]C1CCCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C=O)NC1=O.[NH3+]CCCCC(NC(=O)C([NH3+])CO)C(=O)NCC=O,8.57,YGDLZSBKGMXMCG-UHFFFAOYSA-R,,,,[NH3+]C1CCCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C=O)NC1=O.[NH3+]CCCCC(NC(=O)C([NH3+])CO)C(=O)NCC=O,
+[C][C][=N][C][Branch2][Ring2][N][N][C][=N][NH1][C][=C][Ring1][Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][Branch1][C][C][C][=C][S][C][=C][C][Ring1][Branch1][=N][Ring2][Ring2][C],Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(C[NH+](C)C)c2ccccc2)C3(C)C)c2sccc2n1,8.57,AYCPARAPKDAOEN-UHFFFAOYSA-O,,,,Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(C[NH+](C)C)c2ccccc2)C3(C)C)c2sccc2n1,
+[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][O][Ring2][Ring1][Branch1],Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CC[NH2+]CC2)o1,8.57,XZORQADPEUSNQJ-UHFFFAOYSA-O,,,,Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2OC2CC[NH2+]CC2)o1,
+[C][N][C][=C][Branch2][Ring1][S][C][C][=C][C][=N][N][=C][Branch1][S][S][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][S][N][=Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=Branch2],Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,8.57,BCZUAADEACICHN-UHFFFAOYSA-N,24779724.0,"This molecule is a member of the class of triazolopyridazines that is 6-(1-methylpyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine-3-thiol in which the thiol hydrogen is replaced by a quinolin-6-yl group. It has a role as a c-Met tyrosine kinase inhibitor and a nephrotoxic agent. It is a member of quinolines, a triazolopyridazine, a member of pyrazoles, a biaryl and an aryl sulfide.",CHEMBL1236107,,
+[C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][NH1+1][Ring1][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],Cc1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1,8.57,APAFVLSHHZZYGV-UHFFFAOYSA-O,,,,Cc1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][NH1+1][Ring1][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],CC(C)(C)c1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1,8.57,PKZGDTMZYSPKOW-UHFFFAOYSA-O,,,,CC(C)(C)c1ccc(C(=O)CC2CCC(O)C3C(O)C(O)C[NH+]23)cc1,
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C],COc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC,8.57,ZVVZHSQXKXOTQG-UHFFFAOYSA-N,21806575.0,"cid is 21806575,compound_name is N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-Sulfamoylbenzamide,cid_paras is 21806575,Molecular_Weight is 364.4,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 364.10929292,Monoisotopic_Mass is 364.10929292,Topological_Polar_Surface_Area is 116,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 526.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL2048917,,355000.0
+[C][=C][C][Branch1][C][O][C][C][=Branch2][Ring1][O][=C][C][=C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][O][C][C][Ring2][Ring1][=Branch2][O],C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CCCO)CC1O,8.57,JPGZPBYJMAWTHF-UHFFFAOYSA-N,,,,C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CCCO)CC1O,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][NH1+1][Ring1][Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1],C[NH2+]C(C)C(=O)NC(C(=O)N1CC2CCC[NH+]2CC1C(=O)NC1CCCc2ccccc21)C1CCCCC1,8.57,STMKHYWFPMLFAV-UHFFFAOYSA-P,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CC2CCC[NH+]2CC1C(=O)NC1CCCc2ccccc21)C1CCCCC1,
+[NH2+1][=C][NH1][C][=Branch1][C][=O][C][=N][C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][=C][N][=C][Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][#C],[NH2+]=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,8.57,OVBPIULPVIDEAO-UHFFFAOYSA-M,,,,[NH2+]=c1[nH]c(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,
+[C][O][C][C][N][Branch2][Ring1][=Branch2][C][C][C][C][C][NH1+1][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],COCCN(CC1CCC[NH+](C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1,8.57,NRBCHFHGWACYAH-UHFFFAOYSA-O,,,,COCCN(CC1CCC[NH+](C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N+1][=C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=C][C][C][C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F],CC(C)C(=O)CN1C2=[N+]=C(N3CCOCC3C)CC(=O)N2CCC1C(F)(F)F,8.57,FRBNUJIAMCUUAQ-UHFFFAOYSA-N,,,,CC(C)C(=O)CN1C2=[N+]=C(N3CCOCC3C)CC(=O)N2CCC1C(F)(F)F,
+[C][C][O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][NH2+1][C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][NH2+1][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][O][C][Ring1][=N][C],CC1OC(c2cccc(O)c2O)[NH2+]C1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)C1[NH2+]C(c2cccc(O)c2O)OC1C,8.58,QOFMQOJBKWCKDL-UHFFFAOYSA-P,,,,CC1OC(c2cccc(O)c2O)[NH2+]C1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)C1[NH2+]C(c2cccc(O)c2O)OC1C,
+[C][O][C][C][O][C][Branch2][Branch1][Ring2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][#Branch2][O][C][C][Branch1][C][O][C][NH1+1][=C][Branch1][=Branch1][N][Branch1][C][C][C][O][C][Ring1][Branch2][C][Ring1][N][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring2][Ring1][O][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][Ring2][Ring2][Branch2][O],COCC1OC(OC2C(CO)OC(OC3C(O)C4[NH+]=C(N(C)C)OC4C3CO)C(NC(C)=O)C2O)C(NC(C)=O)C(O)C1O,8.59,ZUMIOCAXBMIRDA-UHFFFAOYSA-O,,,,COCC1OC(OC2C(CO)OC(OC3C(O)C4[NH+]=C(N(C)C)OC4C3CO)C(NC(C)=O)C2O)C(NC(C)=O)C(O)C1O,
+[O][=C][N][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=c1ncc2c(-c3ccc(F)cc3F)cc(N3CC[NH2+]CC3)cc2n1-c1c(Cl)cccc1Cl,8.59,RYOAWAMHHHRFID-UHFFFAOYSA-O,,,,O=c1ncc2c(-c3ccc(F)cc3F)cc(N3CC[NH2+]CC3)cc2n1-c1c(Cl)cccc1Cl,
+[C][N][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][NH2+1][C][C][Ring1][=Branch1],CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1)C1CC[NH2+]CC1,8.59,NKLVBHMAIMEVEH-UHFFFAOYSA-O,,,,CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1)C1CC[NH2+]CC1,
+[C][N][C][=N][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][NH3+1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][S][Ring2][Ring1][Ring2][=N][Ring2][Ring1][#Branch2],CNc1nccc(-c2ccc(C(=O)NC(C[NH3+])Cc3ccc(Cl)cc3Cl)s2)n1,8.59,HHOVRZGUSBMKKU-UHFFFAOYSA-O,,,,CNc1nccc(-c2ccc(C(=O)NC(C[NH3+])Cc3ccc(Cl)cc3Cl)s2)n1,
+[NH3+1][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],[NH3+]C(CC(=O)N1CCCNC(=O)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F,8.59,RMDAPSXWBVPVOG-UHFFFAOYSA-O,143246355.0,"Complexity is 562.0,Compound_Is_Canonicalized is Yes,Covalently_Bonded_Unit_Count is 1,Defined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Exact_Mass is 412.14597086,Formal_Charge is 1,Heavy_Atom_Count is 28,Hydrogen_Bond_Acceptor_Count is 8,Hydrogen_Bond_Donor_Count is 2,Isotope_Atom_Count is 0,Molecular_Weight is 412.35,Monoisotopic_Mass is 412.14597086,Rotatable_Bond_Count is 5,Topological_Polar_Surface_Area is 77,""Unit"":""Ų"",Undefined_Atom_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,XLogP3 is 2.0,cid is 143246355,cid_paras is 143246355,compound_name is [(2R)-4-oxo-4-[(2R)-3-oxo-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium",,[NH3+]C(CC(=O)N1CCCNC(=O)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F,
+[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,8.59,XGALLCVXEZPNRQ-UHFFFAOYSA-O,,,,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,
+[NH3+1][C][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][N][O][C][Ring1][=Branch1][C][C][C][=C][Ring1][O][C][=Branch1][C][=O][O-1],[NH3+]C(CC1=C2C(=O)NOC2CCC=C1)C(=O)[O-],8.59,NRIFOYCPJPCCBT-UHFFFAOYSA-N,,,,[NH3+]C(CC1=C2C(=O)NOC2CCC=C1)C(=O)[O-],
+[C][C][C][C][C][C][C][C][O][S][Branch1][C][N][=Branch1][C][=O][=O],CCCCCCCCOS(N)(=O)=O,8.59,ZXWAFSSPWCHAJT-UHFFFAOYSA-N,,,CHEMBL24261,,10194.0
+[C][C][Branch1][C][C][Branch1][C][O][C][C][C][NH1+1][Branch2][Ring2][=Branch2][C][C][=C][C][=C][N][=C][Branch1][N][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=C],CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1,8.59,SQGDUMWGWUGDIS-UHFFFAOYSA-O,,,,CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1,
+[C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][S][C][=N][N][Branch1][=N][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],CCOc1ccc2cc(-c3nn(CC4CC[NH+](C)CC4)c4ncnc(N)c34)ccc2c1,8.59,KONPIFGGWNMOKY-UHFFFAOYSA-O,,,,CCOc1ccc2cc(-c3nn(CC4CC[NH+](C)CC4)c4ncnc(N)c34)ccc2c1,
+[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][C][C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][#C],CC(=O)N1CCC(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1,8.59,VSJCZYGHEFDAJZ-UHFFFAOYSA-N,,,CHEMBL3356684,,432013.0
+[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch2][=Branch1][Ring1][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][=C],O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1,8.599999999999998,JDALSSGOBMTZEP-UHFFFAOYSA-N,441046.0,"This molecule is a member of the class of diazepanones that is 1,3-diazepane which is substituted by a 3-(1,3-thiazol-2-ylcarbamoyl)benzyl group at positions 1 and 3, oxo group at position 2, hydroxy groups at positions 5S and 6S, and benzyl groups at positions 4R and 7R. It is a potent HIV-1 protease inhibitor. It has a role as a HIV protease inhibitor. It is a member of 1,3-thiazoles, a member of ureas, a diazepanone, a secondary carboxamide, a diol, a secondary alcohol and a member of benzamides.",,O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1,
+[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring2],O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1,8.599999999999998,XPOQHMRABVBWPR-UHFFFAOYSA-N,64139.0,"This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection. This molecule is associated with a low rate of serum enzyme elevations during therapy and is an uncommon, but well established cause of clinically apparent acute liver injury.",CHEMBL59507,,30212.0
+[O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring2][Ring1][C],Oc1ccc(-c2ccc3c(Cl)c(O)ccc3c2)cc1,8.599999999999998,YHEHVRSGKUYDON-UHFFFAOYSA-N,6102690.0,"cid is 6102690,compound_name is 1-Chloro-6-(4-hydroxyphenyl)-2-naphthol,cid_paras is 6102690,Molecular_Weight is 270.71,XLogP3 is 4.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 270.0447573,Monoisotopic_Mass is 270.0447573,Topological_Polar_Surface_Area is 40.5,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 301,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL364092,,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][S][S][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][N][C][Ring2][=Branch2][Branch1][=O],CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])CSSCC(C(=O)NC(C)C(=O)NC(C)C(=O)O)NC1=O,8.599999999999998,QXYXTDQQJPHFNH-UHFFFAOYSA-N,,,,CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])CSSCC(C(=O)NC(C)C(=O)NC(C)C(=O)O)NC1=O,
+[C][C][Branch1][C][O][Branch2][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N],CC(O)(COc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,8.599999999999998,HTGANGDOLQEZLX-UHFFFAOYSA-N,,,,CC(O)(COc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,
+[O][=C][Branch2][Branch1][Ring2][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][C][C][O][C][C][Ring1][=Branch1],O=C(C=Cc1ccc(Sc2ccccc2OCc2cccnc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,8.599999999999998,ZRIKDHLPCRURPX-UHFFFAOYSA-N,,,,O=C(C=Cc1ccc(Sc2ccccc2OCc2cccnc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1,
+[C][NH1+1][Branch2][Ring1][Branch2][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C][=Branch1][C][=O][O-1],C[NH+](CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)[O-],8.599999999999998,HSXNVULMYZGNGF-UHFFFAOYSA-N,,,CHEMBL112671,,67516.0
+[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][P][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][S][=C][Ring2][Ring2][=Branch1],CC(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2CCCC(C(C)(C)N3CCCCC3=O)C2)c1,8.599999999999998,MFPZDLDVZIAMTN-UHFFFAOYSA-O,,,,CC(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2CCCC(C(C)(C)N3CCCCC3=O)C2)c1,
+[C][N][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][#C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2][C][C][Ring1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(c1ccc(C(=O)[O-])cn1)CC2c1ccc(C#N)cc1,8.599999999999998,LILGMDXLRPEBNH-UHFFFAOYSA-M,,,,CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(c1ccc(C(=O)[O-])cn1)CC2c1ccc(C#N)cc1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][S][C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][Ring2][Branch2][#C][=O],NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1cccc2ccccc12)C(=O)NC1CSSCC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)N2CCCC2C(=O)[O-])NC(=O)C(CCCNC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC1=O,8.599999999999998,FUOWVTXVHYXQOU-UHFFFAOYSA-S,,,,NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1cccc2ccccc12)C(=O)NC1CSSCC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)N2CCCC2C(=O)[O-])NC(=O)C(CCCNC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC1=O,
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,8.599999999999998,YMARZQAQMVYCKC-UHFFFAOYSA-N,,,CHEMBL195725,,
+[C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][=N][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1,8.599999999999998,MJOCJDMQRCJQJF-UHFFFAOYSA-N,,,CHEMBL1785021,,328413.0
+[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][=N][N][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][P][Ring1][#Branch1][C][=C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],COc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1,8.599999999999998,MBHHJCMRPHUOAD-UHFFFAOYSA-O,,,,COc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1,
+[N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring1][P],NC(=O)C(CCC(=O)[O-])NC(=O)c1ccc(-c2cc(-c3ccccc3)cs2)cc1,8.599999999999998,ADDJDJQFPKUMAF-UHFFFAOYSA-M,,,,NC(=O)C(CCC(=O)[O-])NC(=O)c1ccc(-c2cc(-c3ccccc3)cs2)cc1,
+[C][C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=N][C][=C][Branch1][C][Br][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][=N][=N][Ring2][Ring1][Branch1][O][N][=Ring2][Ring1][N],Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)n[nH]3)n2)on1,8.599999999999998,BUSNTKOLFQPMBH-UHFFFAOYSA-N,,,CHEMBL2088095,,358518.0
+[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=N][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][F][=C][Ring1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1c(Cl)cccc1Cl,8.599999999999998,RBNYBLHXBHWSCZ-UHFFFAOYSA-N,,,,O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1c(Cl)cccc1Cl,
+[C][O][C][=C][C][Branch2][Ring2][#Branch1][C][=N][NH1][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N][O][C],COc1cc(-c2n[nH]c3ccc(CC(C#N)C(=O)NC(C)(C)CO)cc23)cc(OC)c1OC,8.599999999999998,ARQUOOKSSVJHHS-UHFFFAOYSA-N,,,,COc1cc(-c2n[nH]c3ccc(CC(C#N)C(=O)NC(C)(C)CO)cc23)cc(OC)c1OC,
+[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][#Branch2][NH2+1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring2],CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2,8.599999999999998,LCSGKLXXIKDHLA-UHFFFAOYSA-O,,,,CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2,
+[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C][Ring1][#C][Ring1][#Branch2],CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C(C(=O)CO)CCC12,8.599999999999998,FUFLCEKSBBHCMO-UHFFFAOYSA-N,5311364.0,"This molecule is an 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone. It has a role as a human metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, an 11-oxo steroid, a corticosteroid and a primary alpha-hydroxy ketone. It is functionally related to a corticosterone.",,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C(C(=O)CO)CCC12,
+[C][C][=C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=N],CC1=C(C(=O)NC(C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccccc2)C(O)C(C)CO)Cc2ccccc21,8.599999999999998,WDGCJJSDUNWXOM-UHFFFAOYSA-N,,,,CC1=C(C(=O)NC(C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccccc2)C(O)C(C)CO)Cc2ccccc21,
+[C][C][#C][C][=C][N][=C][C][Branch2][Branch1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Ring1][#Branch2][N][C][=Branch1][C][=NH2+1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][=C][Ring2][Ring1][P],CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(=O)n(CC)c4)NC(=[NH2+])c4c(F)cccc43)c2)c1,8.609999999999998,TUGLMYZSOPKJOA-UHFFFAOYSA-O,,,,CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(=O)n(CC)c4)NC(=[NH2+])c4c(F)cccc43)c2)c1,
+[C][N][C][=Branch1][C][=O][C][NH2+1][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1],CNC(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1,8.609999999999998,SDEUQAIXWAGFLP-UHFFFAOYSA-P,,,,CNC(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][C][NH1+1][C][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][Ring1][#C][C][Branch1][C][O][C][=N][C][=C][S][Ring1][Branch1],NC(=[NH2+])NCCCC(NC(=O)C1CC[NH+]2CCC([NH3+])(Cc3ccccc3)C(=O)N12)C(O)c1nccs1,8.62,LWWRAASQNZOVDU-UHFFFAOYSA-Q,,,,NC(=[NH2+])NCCCC(NC(=O)C1CC[NH+]2CCC([NH3+])(Cc3ccccc3)C(=O)N12)C(O)c1nccs1,
+[N][C][=Branch1][C][=O][C][C][C][C][Branch2][Branch1][=Branch1][C][=C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][C][Ring2][Ring1][S][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][#Branch2],NC(=O)CC1CC(C2=CNC(Cc3ccccc3)(CC(O)C(Cc3ccccc3)NC(=O)OC3CCOC3)C2=O)c2ccccc21,8.62,SYNSHNDQFWMLJW-UHFFFAOYSA-N,6539719.0,"cid is 6539719,compound_name is Carbamic acid, [(1S,2S)-3-[(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-3-oxo-2-(phenylmethyl)-1H-pyrrol-2-yl]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl ester,cid_paras is 6539719,Molecular_Weight is 623.7,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 13,Exact_Mass is 623.29953604,Monoisotopic_Mass is 623.29953604,Topological_Polar_Surface_Area is 140,""Unit"":""Ų"",Heavy_Atom_Count is 46,Formal_Charge is 0,Complexity is 1100,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NC(=O)CC1CC(C2=CNC(Cc3ccccc3)(CC(O)C(Cc3ccccc3)NC(=O)OC3CCOC3)C2=O)c2ccccc21,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch2][C][=Branch1][C][=O][N][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](Cc1ccc(Br)cc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C,8.62,JTIFBCHFPVQSEH-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](Cc1ccc(Br)cc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C,
+[C][C][C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C][C][=N][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2],CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,8.62,BNRNXUUZRGQAQC-UHFFFAOYSA-O,,,,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,
+[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][C][=C][N][=C][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1],Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCC[NH+]3CCOCC3)ncc2c1,8.62,MNEXDVSJIUQQRH-UHFFFAOYSA-O,,,,Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCC[NH+]3CCOCC3)ncc2c1,
+[C][O][C][=C][C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][P][=C][C][=C][Ring2][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCOCC1,8.62,LNEPMZDEABTAPY-UHFFFAOYSA-N,10202829.0,"This molecule is a member of the class of aminopyrimidines that is pyrimidine-2,4-diamine substituted at positions N-2 and N-4 by 3-methoxy-4-(morpholin-4-yl)phenyl and quinolin-3-yl groups respectively. It has a role as an insulin-like growth factor receptor 1 antagonist. It is a member of morpholines, a monomethoxybenzene, an aminoquinoline, an aminopyrimidine, a tertiary amino compound and a secondary amino compound.",CHEMBL1738698,,322868.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2],NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)cc1,8.62,NITAUHAUSHVTPT-UHFFFAOYSA-N,,,CHEMBL309012,,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=N][Ring1][#C][S][Ring2][Ring1][Ring2],NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1,8.62,KNFVNHRBTIJTNM-UHFFFAOYSA-N,,,CHEMBL2414068,,390857.0
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][N][C][Ring1][Branch2][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C][Ring2][Ring1][S][=O],COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCN(C)C1=O,8.62,LTHKMHZATSPXJT-UHFFFAOYSA-N,,,CHEMBL2043027,,
+[O][C][C][O][C][Branch2][Ring2][Ring2][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][S][O][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Ring2][Ring1][=Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][S][O],OCC1OC(OC2C(CO)OC(OCCCCCCC3CCCCC3)C(O)C2O)C(O)C(O)C1O,8.62,WUCWJXGMSXTDAV-UHFFFAOYSA-N,10369009.0,"cid is 10369009,compound_name is (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-(6-cyclohexylhexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol,cid_paras is 10369009,Molecular_Weight is 508.6,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 7,Hydrogen_Bond_Acceptor_Count is 11,Rotatable_Bond_Count is 12,Exact_Mass is 508.28836222,Monoisotopic_Mass is 508.28836222,Topological_Polar_Surface_Area is 179,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 590,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 10,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,OCC1OC(OC2C(CO)OC(OCCCCCCC3CCCCC3)C(O)C2O)C(O)C(O)C1O,
+[C][C][Branch1][C][O][C][C][C][N][Branch2][Ring2][C][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][S][C][C][Ring2][Ring1][=N],CC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1,8.62,GNWKATFENPQMIQ-UHFFFAOYSA-N,,,CHEMBL2206223,,369784.0
+[O][=C][C][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=O][NH1][Ring1][S],O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,8.62,DRTQHJPVMGBUCF-UHFFFAOYSA-N,1177.0,This molecule is a pyrimidine nucleoside.,CHEMBL68846,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO,8.62,BJCLOXWGWKEQQW-UHFFFAOYSA-M,,,,CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO,
+[O][C][C][C][C][N][Branch2][Ring1][S][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][O],OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1,8.62,VIXNRMUNIQTMQR-UHFFFAOYSA-N,,,CHEMBL2180767,,368086.0
+[O][=N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],O=NC(=O)CNS(=O)(=O)c1ccc(-c2ccccc2)cc1,8.63,OGRPZMQLAVBWPV-UHFFFAOYSA-N,,,,O=NC(=O)CNS(=O)(=O)c1ccc(-c2ccccc2)cc1,
+[O][=C][Branch1][N][N][C][C][N+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][S],O=C(NCC[N+]1CCOCC1)c1ccc(-c2nccc3ccccc23)cc1,8.63,JKEKXZREZUYJHM-UHFFFAOYSA-N,,,,O=C(NCC[N+]1CCOCC1)c1ccc(-c2nccc3ccccc23)cc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P],NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1,8.64,ULYMHSXFSKOHGH-UHFFFAOYSA-N,4290.0,"CID is 4290,compound_name is n-(2-Flouro-benzyl)-4-sulfamoyl-benzamide,cid_paras is 4290,Molecular_Weight is 308.33,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 308.06309162,Monoisotopic_Mass is 308.06309162,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 455.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1,
+[C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(Cc1ccccc1)NC(=O)C(S)Cc1ccccc1)C(=O)[O-],8.64,CNILVMARPONFBX-UHFFFAOYSA-M,,,,CC(NC(=O)C(Cc1ccccc1)NC(=O)C(S)Cc1ccccc1)C(=O)[O-],
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][C][C][C][Branch1][=C][C][=C][C][=C][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][#C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][C][Ring1][=Branch1],CN(C)C(=O)C(C1CCC(c2cccc3ncnn23)CC1)C([NH3+])C(=O)N1CCC(F)C1,8.64,ZPWDKZWKUOYOHA-UHFFFAOYSA-O,,,,CN(C)C(=O)C(C1CCC(c2cccc3ncnn23)CC1)C([NH3+])C(=O)N1CCC(F)C1,
+[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][O][C][=N][NH1][C][=Branch1][C][=S][O][Ring1][=Branch1][C][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1],COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1,8.64,QBVJMUOTMRYUKR-UHFFFAOYSA-N,,,CHEMBL1230134,,
+[C][=C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][C][=C][Branch1][P][C][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][Branch2][=Branch1][C][=O][=O][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][Branch1][C][F][=C][Ring2][Ring2][Ring2],C=C(C)COc1ccc(C2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1,8.64,NNKOFEVRZHVHLU-UHFFFAOYSA-N,,,,C=C(C)COc1ccc(C2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],NS(=O)(=O)c1cc2ccccc2o1,8.64,PBECZJTWMSIKFE-UHFFFAOYSA-N,10750432.0,"cid is 10750432,compound_name is 1-Benzofuran-2-Sulfonamide,cid_paras is 10750432,Molecular_Weight is 197.21,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 197.01466426,Monoisotopic_Mass is 197.01466426,Topological_Polar_Surface_Area is 81.7,""Unit"":""Ų"",Heavy_Atom_Count is 13,Formal_Charge is 0,Complexity is 282,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL165346,,97610.0
+[C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch2][Ring1][S][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][O][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][#Branch2][F],CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F,8.64,LMMJFBMMJUMSJS-UHFFFAOYSA-N,16719221.0,"This molecule is a member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carrying an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is an aryloxypyrimidine, a member of coumarins, a member of pyridines, an organofluorine compound and a member of sulfamides.",CHEMBL3264002,,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)[O-],8.64,IHSXNBHZBLCWKX-UHFFFAOYSA-P,,,,CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)[O-],
+[C][O][C][NH1][N][=C][N][=C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][O][=C][Ring2][Ring1][Branch1][F][=C][C][=Ring2][Ring2][C][Ring2][Ring1][#C],COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3F)cc12,8.64,BCTNUFBSYWOHHJ-UHFFFAOYSA-N,,,CHEMBL2153510,,362889.0
+[O][=C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O],O=C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,8.64,FSICMNGKCHFHGP-UHFFFAOYSA-N,,,,O=C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,
+[C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][S][Branch1][C][C][=O][C][Branch1][C][C][C][Ring1][#Branch1][Branch1][C][Cl][Cl][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],CC(NC(=O)C1(S(C)=O)C(C)C1(Cl)Cl)c1ccc(Br)cc1,8.64,VMASMYSTIDDLTO-UHFFFAOYSA-N,,,,CC(NC(=O)C1(S(C)=O)C(C)C1(Cl)Cl)c1ccc(Br)cc1,
+[C][C][=Branch1][C][=O][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][Branch1][#C][C][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][Ring1][#C],CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,8.65,LXMSZDCAJNLERA-UHFFFAOYSA-N,5267.0,This molecule is a steroid lactone.,CHEMBL1562223,,302382.0
+[C][C][=C][C][=C][C][S][C][=C][Branch2][Ring1][#Branch2][C][N][C][Branch1][#Branch2][S][C][C][C][C][=Branch1][C][=O][O-1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1],Cc1cccc2scc(Cn3c(SCCCC(=O)[O-])nc4ccccc43)c12,8.65,YSOMBHFITHOMPW-UHFFFAOYSA-M,,,,Cc1cccc2scc(Cn3c(SCCCC(=O)[O-])nc4ccccc43)c12,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C],NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)ccc2F)cc1,8.66,KEGUALXMKQVDIO-UHFFFAOYSA-N,446239.0,"CID is 446239,compound_name is 4-(Aminosulfonyl)-N-[(2,5-difluorophenyl)methyl]-benzamide,cid_paras is 446239,Molecular_Weight is 326.32,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 326.05366975,Monoisotopic_Mass is 326.05366975,Topological_Polar_Surface_Area is 97.6,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 487.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)ccc2F)cc1,
+[N][#C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][P],N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1,8.66,KXPIURLUHSBSHE-UHFFFAOYSA-N,,,CHEMBL30059,,13378.0
+[C][C][#C][C][O][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C],CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1,8.66,BIGQJQKSDHOEOM-UHFFFAOYSA-N,11963536.0,"cid is 11963536,compound_name is 4-({[4-(But-2-Yn-1-Yloxy)phenyl]sulfonyl}methyl)-1-[(3,5-Dimethylisoxazol-4-Yl)sulfonyl]-N-Hydroxypiperidine-4-Carboxamide,cid_paras is 11963536,Molecular_Weight is 525.6,XLogP3 is 1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 8,Exact_Mass is 525.12395718,Monoisotopic_Mass is 525.12395718,Topological_Polar_Surface_Area is 173,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 1020,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL234567,,146118.0
+[C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][=N][C][=N][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Ring1][P][=C][Ring2][Ring1][=N],CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC(C)c4ccccc4)c(C)c23)c1,8.66,STNJCYKOXYBBIA-UHFFFAOYSA-N,,,,CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC(C)c4ccccc4)c(C)c23)c1,
+[NH3+1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][#Branch2],[NH3+]C1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,8.66,XQPFDQVEBGYLHB-UHFFFAOYSA-O,,,,[NH3+]C1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,
+[C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][C][Ring1][=N][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][F],CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CC[NH+](C)CC1F,8.66,MYBGWENAVMIGMM-UHFFFAOYSA-O,,,,CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CC[NH+](C)CC1F,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,8.66,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Branch1][C][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][Ring1][N][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][S],CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1,8.66,LOIQROHBNJYIKB-UHFFFAOYSA-N,,,CHEMBL578474,,211343.0
+[C][C][=N][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][N][Ring1][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][=Branch2][C][NH3+1],Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+],8.66,MNRQGIJBOGTUFQ-UHFFFAOYSA-O,,,,Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+],
+[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1],Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,8.66,MIQPIUSUKVNLNT-UHFFFAOYSA-N,4659569.0,"This molecule is a catechol-O-methyltransferase inhibitor used in the therapy of Parkinson disease as adjunctive therapy in combination with levodopa and carbidopa. This molecule has been associated with serum enzyme elevations during treatment and with several instances of clinically apparent acute liver injury, which can be severe and even fatal.",CHEMBL1324,,
+[NH3+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][S][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][=N][N][Ring1][Branch1][C][C][NH1][N][=C][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][N][Cl],[NH3+]Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2[nH]nc3ncccc23)c1Cl,8.66,CUYHWBGVPXGMKQ-UHFFFAOYSA-O,,,,[NH3+]Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2[nH]nc3ncccc23)c1Cl,
+[C][C][O][C][=C][N][=C][C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][=C][Ring1][=N],CCOc1cncc(N2CCC[NH2+]CC2)c1,8.66,RQXFSCANOMMTFZ-UHFFFAOYSA-O,,,,CCOc1cncc(N2CCC[NH2+]CC2)c1,
+[N][#C][C][Branch2][Branch1][#Branch2][C][=C][C][=C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][O][O][C][=C][C][=C][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][C][Ring1][O][=N][Ring1][#C][=C][C][=C][Ring2][Ring1][=Branch1][F][=C][Ring2][Ring1][S][Cl][C][C][Ring2][Ring2][Ring2],N#CC1(c2cccc(C(=O)Nc3cc(Oc4ccc5nc(NC(=O)C6CC6)sc5n4)ccc3F)c2Cl)CC1,8.66,MDPMAXSABUPRJI-UHFFFAOYSA-N,,,CHEMBL2063743,,356267.0
+[O][=C][Branch2][Ring2][=N][N][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C][C][C][C][NH2+1][Ring1][Branch1],O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCC[NH2+]1,8.66,ISOCDPQFIXDIMS-UHFFFAOYSA-O,,,,O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCC[NH2+]1,
+[C][O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][=C],COc1nc2cccnc2n1C1CC(Nc2nc3ccccc3s2)C1,8.66,QSZCDYHTHAAFAW-UHFFFAOYSA-N,,,CHEMBL3287905,,421251.0
+[C][C][Branch2][Ring2][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][N][O][S][Branch1][C][C][=Branch1][C][=O][=O],CC(CCc1ccc(-c2ccc(OCCC[NH+]3CCOCC3)cc2)cc1)(C(=O)NO)S(C)(=O)=O,8.67,GGIDQMXKOSYOHO-UHFFFAOYSA-O,,,,CC(CCc1ccc(-c2ccc(OCCC[NH+]3CCOCC3)cc2)cc1)(C(=O)NO)S(C)(=O)=O,
+[C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Ring1][Cl],Cc1c(N2C(=O)C3C(O)CCN3C2=O)ccc(C#N)c1Cl,8.679999999999998,KEJORAMIZFOODM-UHFFFAOYSA-N,,,,Cc1c(N2C(=O)C3C(O)CCN3C2=O)ccc(C#N)c1Cl,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2,8.679999999999998,HNEIRZJZTYYDES-UHFFFAOYSA-N,,,,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2,
+[N][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring2][O][O][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Cl][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][#C],N#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2)c1,8.679999999999998,GYBNBRVJAPRVLI-UHFFFAOYSA-N,,,CHEMBL255689,,
+[C][NH1+1][C][C][N][Branch2][Ring2][=N][C][=N][C][Branch2][Ring1][O][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][S],C[NH+]1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,8.679999999999998,OAVGBZOFDPFGPJ-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,
+[O][=C][NH1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=N][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1],O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCCC1,8.679999999999998,FVOYQCUKGQGDKH-UHFFFAOYSA-N,,,CHEMBL572934,,201496.0
+[C][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][C][=C][Ring1][=Branch2][O][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][C][Branch1][C][N][=C][Ring1][S][Br],Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,8.679999999999998,PYGWGZALEOIKDF-UHFFFAOYSA-N,193962.0,This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule has been associated with transient serum aminotransferase elevations and with hypersensitivity reactions that can be associated with liver injury including acute liver failure.,CHEMBL308954,,
+[C][C][Branch1][C][O][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][O],CC(O)C(NC(=O)N1CCC(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO,8.679999999999998,SRSVRACVPWREJZ-UHFFFAOYSA-N,,,,CC(O)C(NC(=O)N1CCC(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO,
+[C][N+1][C][C][N][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring2][Branch2],C[N+]1CCN(C(=O)NC(Cc2ccccc2)C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1,8.679999999999998,FICZXCBULWTRGA-UHFFFAOYSA-N,,,,C[N+]1CCN(C(=O)NC(Cc2ccccc2)C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1,
+[C][NH2+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][NH1+1][Ring1][Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1],C[NH2+]C(C)C(=O)NC(C(=O)N1CC2CCC[NH+]2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1,8.679999999999998,GIAUJOMDUOPYLU-UHFFFAOYSA-P,,,,C[NH2+]C(C)C(=O)NC(C(=O)N1CC2CCC[NH+]2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1,
+[C][C][Branch1][C][C][C][Branch2][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][N][C][C][C][N][C][Ring1][=Branch1][=O],CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2ccccc2)C(=O)O1)N1CCCNC1=O,8.689999999999998,YTEURAFEAFHROU-UHFFFAOYSA-N,16006040.0,"cid is 16006040,compound_name is (5s)-N-[(1s,2s,4s)-1-Benzyl-2-Hydroxy-4-{[(2s)-3-Methyl-2-(2-Oxotetrahydropyrimidin-1(2h)-Yl)butanoyl]amino}-5-Phenylpentyl]-2-Oxo-3-Phenyl-1,3-Oxazolidine-5-Carboxamide,cid_paras is 16006040,Molecular_Weight is 655.8,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 14,Exact_Mass is 655.33698417,Monoisotopic_Mass is 655.33698417,Topological_Polar_Surface_Area is 140,""Unit"":""Ų"",Heavy_Atom_Count is 48,Formal_Charge is 0,Complexity is 1070,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2ccccc2)C(=O)O1)N1CCCNC1=O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],NS(=O)(=O)C(F)(F)F,8.699999999999998,KAKQVSNHTBLJCH-UHFFFAOYSA-N,,,CHEMBL67511,,36816.0
+[C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCCN(CCc1ccccc1)C(=O)C1OC(C(=O)[O-])=CC([NH3+])C1NC(C)=O,8.699999999999998,ZNRGSYNQOLEMKF-UHFFFAOYSA-N,,,,CCCN(CCc1ccccc1)C(=O)C1OC(C(=O)[O-])=CC([NH3+])C1NC(C)=O,
+[C][C][Branch1][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)NC(C=O)CC(=O)[O-],8.699999999999998,QHLKOSYBUIXADG-UHFFFAOYSA-K,,,,CC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)NC(C=O)CC(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][Branch1],NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1,8.699999999999998,LRKSHOLYETXPGY-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1,
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-],8.699999999999998,IKUPAVHRJGXOKD-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][C][Branch2][Ring1][Ring1][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(NC(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)CC(CCCCN1Cc2ccccc2C1=O)C(=O)[O-])C(=O)Nc1ccccc1,8.699999999999998,WSHMSPGZDPZGRV-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)CC(CCCCN1Cc2ccccc2C1=O)C(=O)[O-])C(=O)Nc1ccccc1,
+[C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][C][C][C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],CC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)NC(Cc1ccccc1)C(O)C[NH+]1CCC(SCc2cccnc2)CC1C(=O)NC(C)(C)C,8.699999999999998,IMPWGYVYFQPDFN-UHFFFAOYSA-O,,,,CC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)NC(Cc1ccccc1)C(O)C[NH+]1CCC(SCc2cccnc2)CC1C(=O)NC(C)(C)C,
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O],CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,8.699999999999998,VOXZDWNPVJITMN-UHFFFAOYSA-N,450.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL412,,
+[C][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][N][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2],COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)N=O)C(C)C)cc1,8.699999999999998,ZOEZPGZFBSJSKB-UHFFFAOYSA-N,23585918.0,"cid is 23585918,compound_name is (2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide,cid_paras is 23585918,Molecular_Weight is 391.4,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 391.12019195,Monoisotopic_Mass is 391.12019195,Topological_Polar_Surface_Area is 114,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 597.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)N=O)C(C)C)cc1,
+[C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][S][Ring1][N][O],CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,8.699999999999998,XZTUSOXSLKTKJQ-UHFFFAOYSA-N,274159.0,"This molecule is a natural product found in Calotropis procera, Cerbera manghas, and other organisms with data available.",,CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,
+[N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][C][Ring2][Ring1][S][=O],NC(=O)OC1Cc2ccccc2C1C1=CNC(Cc2ccccc2)(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1=O,8.699999999999998,LIIUTXFOEDWJEK-UHFFFAOYSA-N,,,,NC(=O)OC1Cc2ccccc2C1C1=CNC(Cc2ccccc2)(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1=O,
+[N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][C][Ring2][Ring1][S][=O],NC(=O)OC1Cc2ccccc2C1C1=CNC(Cc2ccccc2)(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1=O,8.699999999999998,LIIUTXFOEDWJEK-UHFFFAOYSA-N,,,,NC(=O)OC1Cc2ccccc2C1C1=CNC(Cc2ccccc2)(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1=O,
+[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,8.699999999999998,QAGYKUNXZHXKMR-UHFFFAOYSA-O,40467346.0,This molecule is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir.,,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C,
+[C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=C][C][=N][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring1][S],Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1,8.699999999999998,DYTKVFHLKPDNRW-UHFFFAOYSA-N,,,CHEMBL298445,,
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C],CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C,8.699999999999998,GGKXIITZBSPCQP-UHFFFAOYSA-N,,,,CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C,
+[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][C][F],COc1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F,8.699999999999998,KGSQEYHTCBVKAX-UHFFFAOYSA-O,,,,COc1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F,
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,8.699999999999998,YMARZQAQMVYCKC-UHFFFAOYSA-N,,,CHEMBL195725,,
+[C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][=C][Ring1][#Branch2],CC(NC(=O)C(CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(NC(N)=[NH2+])cc1,8.699999999999998,GIFIGLJPDYSYDF-UHFFFAOYSA-O,,,,CC(NC(=O)C(CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(NC(N)=[NH2+])cc1,
+[C][C][=Branch1][P][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=Branch2][Branch1][C][C][C],CC(=Cc1ccc(C(=O)[O-])cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C,8.699999999999998,FOIVPCKZDPCJJY-UHFFFAOYSA-M,,,,CC(=Cc1ccc(C(=O)[O-])cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C,
+[NH3+1][C][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],8.699999999999998,XUIIKFGFIJCVMT-UHFFFAOYSA-N,853.0,"This molecule is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.",CHEMBL42115,,21991.0
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][N][=C][Branch2][Ring2][S][C][=C][C][Branch1][#C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][=C][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][=C][C][=C][Ring1][O][O][=C][Ring2][Ring1][#Branch2][O][NH1][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2],NC(=[NH2+])c1ccc2nc(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1,8.699999999999998,JCBJULMYEXYZRC-UHFFFAOYSA-M,,,,NC(=[NH2+])c1ccc2nc(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1,
+[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=N][O][C][C][Branch1][O][C][S][C][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][S][I][=C][Ring2][Ring1][=Branch2],Cc1cc(C)cc(Oc2c(CSCc3ccco3)c(C)[nH]c(=O)c2I)c1,8.699999999999998,YZLKVEDFWLGNQP-UHFFFAOYSA-N,,,CHEMBL567204,,
+[C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N],CC(C(=O)Nc1cc(C2CC2)n[nH]1)c1ccc(N2CCNC2=O)cc1,8.699999999999998,BJDCORPGTMJYTL-UHFFFAOYSA-N,,,CHEMBL192716,,115706.0
+[O][=C][Branch2][Ring1][O][C][N][C][Branch1][C][Cl][=C][N][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][S][=O][N][C][C][=C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1],O=C(Cn1c(Cl)cnc(NCCc2ccccn2)c1=O)NCc1csc2ccc(Cl)cc12,8.699999999999998,HMHQNZRVRHVAJG-UHFFFAOYSA-N,11957382.0,"cid is 11957382,compound_name is N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[6-chloro-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide,cid_paras is 11957382,Molecular_Weight is 488.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 8,Exact_Mass is 487.0636514,Monoisotopic_Mass is 487.0636514,Topological_Polar_Surface_Area is 115,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 765,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(Cn1c(Cl)cnc(NCCc2ccccn2)c1=O)NCc1csc2ccc(Cl)cc12,
+[C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][C][C][Ring1][=C][Branch1][C][C][C][Ring2][Ring1][Ring1][C][C][C][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C],CC(=O)C1CCC2C3CCC4CC(OC(=O)CCC(=O)[O-])CCC4(C)C3CCC12C,8.699999999999998,UVTGFMKBPVLATL-UHFFFAOYSA-M,,,,CC(=O)C1CCC2C3CCC4CC(OC(=O)CCC(=O)[O-])CCC4(C)C3CCC12C,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,8.699999999999998,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[NH3+1][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],[NH3+]C(C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1)C1CC1,8.699999999999998,VCOUEHUEFUDZIS-UHFFFAOYSA-O,,,,[NH3+]C(C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1)C1CC1,
+[C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][N][=O],CCC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)NC(Cc1cccc2ccccc12)C(N)=O,8.699999999999998,ACPDNLLISIAERE-UHFFFAOYSA-N,,,,CCC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)NC(Cc1cccc2ccccc12)C(N)=O,
+[C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O-1],CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-],8.699999999999998,SHGAZHPCJJPHSC-UHFFFAOYSA-M,24771817.0,This molecule is a monocarboxylic acid anion and a retinoid anion. It is a conjugate base of a retinoic acid.,,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],CC(=O)Nc1nnc(S(N)(=O)=O)s1,8.699999999999998,BZKPWHYZMXOIDC-UHFFFAOYSA-N,1986.0,"This molecule appears as white to yellowish-white fine crystalline powder. No odor or taste. (NTP, 1992)",CHEMBL20,,
+[C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2],CCCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cccc(CC)c1,8.699999999999998,IOTPZWJUHSYLHJ-UHFFFAOYSA-O,,,,CCCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cccc(CC)c1,
+[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][Branch2][Ring1][O][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][=Branch1][=O],Cc1[nH]c2ccccc2c1C1=C(c2c(C)n(CCC[NH+](C)C)c3ccccc23)C(=O)NC1=O,8.699999999999998,OHIVGFJSFMOMNC-UHFFFAOYSA-O,,,,Cc1[nH]c2ccccc2c1C1=C(c2c(C)n(CCC[NH+](C)C)c3ccccc23)C(=O)NC1=O,
+[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][N][N][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O],CN1C(=O)c2nc(N3CCCC([NH3+])C3)n(Cc3ccccc3C#N)c2C1=O,8.699999999999998,WVRGIUWTFUXDGX-UHFFFAOYSA-O,,,,CN1C(=O)c2nc(N3CCCC([NH3+])C3)n(Cc3ccccc3C#N)c2C1=O,
+[C][C][=Branch2][Ring2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],CC(=CS(=O)(=O)NC1CCN(C(C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1,8.699999999999998,YMJHMJLNQLVUAV-UHFFFAOYSA-N,,,,CC(=CS(=O)(=O)NC1CCN(C(C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1,
+[C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][Ring1][O],CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)[O-])c1,8.699999999999998,SJRVJRYZAQYCEE-UHFFFAOYSA-M,,,,CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)[O-])c1,
+[NH3+1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],[NH3+]C(CC(=O)[O-])C(=O)[O-],8.699999999999998,CKLJMWTZIZZHCS-UHFFFAOYSA-M,5460542.0,This molecule is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-).,,[NH3+]C(CC(=O)[O-])C(=O)[O-],
+[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][NH1][C][Branch1][#Branch2][S][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][N],CC(C)c1ccccc1Nc1n[nH]c(SCc2cccs2)n1,8.699999999999998,QMNSHLAPQLBIGP-UHFFFAOYSA-N,,,CHEMBL230641,,144396.0
+[O][=C][Branch2][Ring1][Branch1][N][C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][Branch2][Ring1][Ring1][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][NH1][Ring1][P],O=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1,8.699999999999998,YMUYGRBBEDYUOP-UHFFFAOYSA-N,,,CHEMBL220054,,138181.0
+[O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][Branch2][Ring1][Ring1][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][P],O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)([NH+]2CCN(c3ncccn3)CC2)C(=O)N1,8.699999999999998,FMKQJGOROFNCGM-UHFFFAOYSA-O,,,,O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)([NH+]2CCN(c3ncccn3)CC2)C(=O)N1,
+[C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C],c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1,8.699999999999998,JTJMJGYZQZDUJJ-UHFFFAOYSA-O,,,,c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1,
+[C][C][=Branch1][C][=O][C][N][=N+1][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][=N][Branch2][Ring1][Ring1][C][C][C][NH1+1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)C1N=[N+](c2cc(C)ccc2F)CC1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,8.699999999999998,XGKIDLODZRUZDX-UHFFFAOYSA-O,,,,CC(=O)C1N=[N+](c2cc(C)ccc2F)CC1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,
+[C][C][=Branch2][Ring2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],CC(=CS(=O)(=O)NC1CCN(C(C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1,8.699999999999998,YMJHMJLNQLVUAV-UHFFFAOYSA-N,,,,CC(=CS(=O)(=O)NC1CCN(C(C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1,
+[NH3+1][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][N][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O-1],[NH3+]C(Cc1ccc(OCc2ccccc2)cc1)CN(O)C(=O)CCCCC(=O)[O-],8.699999999999998,YOYHDDAKAGRLRC-UHFFFAOYSA-N,,,,[NH3+]C(Cc1ccc(OCc2ccccc2)cc1)CN(O)C(=O)CCCCC(=O)[O-],
+[C][C][C][=C][N][C][=C][Branch2][Branch1][Branch2][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch2],CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2,8.699999999999998,MSHYGGHZTGSTOG-UHFFFAOYSA-O,,,,CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2,
+[C][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2],COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO)C(C)C)cc1,8.699999999999998,BSIZUMJRKYHEBR-UHFFFAOYSA-N,11794888.0,"cid is 11794888,compound_name is (2S)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylmethyl)sulfonamido]-3-methylbutanamide,cid_paras is 11794888,Molecular_Weight is 393.5,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 393.13584202,Monoisotopic_Mass is 393.13584202,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 570,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3827444,,526357.0
+[C][C][=N][C][=C][Branch2][Ring2][N][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][S][=N][C][=C][Ring2][Ring1][#Branch1][F][N][Ring2][Ring1][=N][C][Branch1][C][C][C],Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCC([NH+](C)C)C4)cc3)ncc2F)n1C(C)C,8.699999999999998,BACSZMCLZIDTIO-UHFFFAOYSA-O,,,,Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCC([NH+](C)C)C4)cc3)ncc2F)n1C(C)C,
+[C][C][C][=C][N][C][=C][Branch2][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=Branch1],CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2,8.699999999999998,MNGUVHPNHVMEDL-UHFFFAOYSA-O,,,,CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2,
+[C][C][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,8.699999999999998,KTEIFNKAUNYNJU-UHFFFAOYSA-O,,,,CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,
+[C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][N][=C][Ring1][P][Ring2][Ring1][Branch1],CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(S(C)(=O)=O)CC3)nc1-2,8.699999999999998,UURKDOQVKCMJHV-UHFFFAOYSA-N,,,,CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(S(C)(=O)=O)CC3)nc1-2,
+[C][C][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2][NH1+1][Branch1][C][C][C],CC(c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1)[NH+](C)C,8.699999999999998,AFDHTIFDRFSZDA-UHFFFAOYSA-O,,,,CC(c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1)[NH+](C)C,
+[C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][NH2+1][C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,8.699999999999998,XUFXOAAUWZOOIT-UHFFFAOYSA-O,86583399.0,This molecule is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.,,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O,
+[C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][S][=N][Ring2][Ring1][#Branch1][C][Branch1][C][C][C],Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1)C(C)C,8.699999999999998,AAXNCGQOXAXDOW-UHFFFAOYSA-N,,,CHEMBL1738764,,322889.0
+[O][=C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][N+1][Branch1][Ring2][C][C][O][C][C][C][C][Ring1][Branch2][C][Branch2][Ring1][Ring2][C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][O][N][=Ring1][O][NH1+1][C][C][C][C][Ring2][Ring1][P][Ring1][Branch1],O=C1C2C(C(=O)N1CCC[N+]1(CCO)CCCC1)C(c1cc(-c3ccc(Cl)s3)on1)[NH+]1CCCC21,8.699999999999998,NGWQPUFWVMNLQW-UHFFFAOYSA-O,,,,O=C1C2C(C(=O)N1CCC[N+]1(CCO)CCCC1)C(c1cc(-c3ccc(Cl)s3)on1)[NH+]1CCCC21,
+[C][NH1+1][Branch1][C][C][C][C][C][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][Ring2][Ring1][Ring2][=O][=C][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C],C[NH+](C)C1CCc2cc(N3CCC(NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21,8.699999999999998,DBFTVRMJVISJEX-UHFFFAOYSA-O,,,,C[NH+](C)C1CCc2cc(N3CCC(NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21,
+[O][=C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][Branch2][C][C][C][C][NH2+1][Ring1][Branch1][C][=C][Ring1][O][F],O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(C2CCC[NH2+]2)cc1F,8.699999999999998,OKMBULRSJZKGQF-UHFFFAOYSA-O,,,,O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(C2CCC[NH2+]2)cc1F,
+[C][NH1+1][C][C][N][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch2][Ring2][C][N][C][=N][C][=C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][O][C][Ring1][#C][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#C][C][C][Ring2][Ring2][Branch1],C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4ccc5c(C(N)=O)nn(CCO)c5c4n3)c2)CC1,8.699999999999998,YPSNNCGRZXGQRY-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4ccc5c(C(N)=O)nn(CCO)c5c4n3)c2)CC1,
+[C][C][Branch1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring2][=Branch2][=C][C][=C][Branch1][C][F][C][=N+1][C][Ring1][#Branch1][=C][Ring1][O][N][Ring1][#C][Ru+7][Ring1][Branch1][Branch1][Ring2][N][=C][=S][S+1][CH1][C][S+1][Ring1][Branch2][C][C][S+1][Ring1][O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Ring2][Ring1][N][=O],CC(C)Oc1ccc2c(c1)c1c3c(c4cc(F)c[n+]5c4c1n2[Ru+7]512(N=C=S)[S+]4[CH]C[S+]1CC[S+]2CC4)C(=O)NC3=O,8.699999999999998,UYHWPDSEQJFWJT-UHFFFAOYSA-M,,,,CC(C)Oc1ccc2c(c1)c1c3c(c4cc(F)c[n+]5c4c1n2[Ru+7]512(N=C=S)[S+]4[CH]C[S+]1CC[S+]2CC4)C(=O)NC3=O,
+[C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][C][C][NH1+1][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=N][Ring1][=Branch1],Cc1ccc(C(=O)Nc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,8.699999999999998,OHHGYJBFPVJURR-UHFFFAOYSA-O,,,,Cc1ccc(C(=O)Nc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,
+[C][C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CC(Oc1cccc2nc(N)nc(N)c12)c1cccc(Cl)c1,8.699999999999998,IDHINEMSCUFEIP-UHFFFAOYSA-N,11645349.0,"cid is 11645349,compound_name is 5-(1-(3-Chlorophenyl)ethoxy)quinazoline-2,4-diamine,cid_paras is 11645349,Molecular_Weight is 314.77,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 314.0934388,Monoisotopic_Mass is 314.0934388,Topological_Polar_Surface_Area is 87,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 372,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL398416,,157998.0
+[NH3+1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1],[NH3+]CCc1c[nH]c2ccc(O)cc12,8.699999999999998,QZAYGJVTTNCVMB-UHFFFAOYSA-O,4048638.0,This molecule is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin.,,[NH3+]CCc1c[nH]c2ccc(O)cc12,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][N],NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1,8.699999999999998,PZVGOWIIHCUHAO-UHFFFAOYSA-N,,,CHEMBL360356,,
+[C][N][C][=N][C][=C][C][Branch2][Ring2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][Branch1][C][C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1][=N][Ring2][Ring2][C],CNc1nccc(-c2cccnc2Oc2c(C)cc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1,8.699999999999998,JXKDTYDBDDKIPY-UHFFFAOYSA-N,,,CHEMBL458023,,183867.0
+[C][O][C][Branch1][C][C][Branch1][C][C][C][C][N][N][=C][Branch1][=C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#C],COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc21,8.699999999999998,RDCUCMDUDZPOOV-UHFFFAOYSA-O,,,,COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc21,
+[C][C][Branch1][C][C][C][C][Branch2][#Branch1][Ring2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH2+1][C][C][Ring1][Branch1][NH3+1],CC(C)CC(CC(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCC1NC(=O)C(CC(C)C)NC(=O)C1CCCC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCC1NC(=O)C(C)NC(=O)C1C[NH2+]CC1[NH3+],8.699999999999998,BBNUNFRWLMBMBT-UHFFFAOYSA-R,,,,CC(C)CC(CC(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C1CCCC1NC(=O)C(CC(C)C)NC(=O)C1CCCC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCC1NC(=O)C(C)NC(=O)C1C[NH2+]CC1[NH3+],
+[C][N][C][=N][C][=C][Branch1][N][C][C][NH2+1][C][C][C][C][C][C][Ring1][Branch1][C][NH1][C][=Branch1][C][=NH2+1][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2],CNc1nc2c(CC[NH2+]CC3CCCC3)c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1,8.699999999999998,OTRZFAIJJHPZSL-UHFFFAOYSA-P,,,,CNc1nc2c(CC[NH2+]CC3CCCC3)c3[nH]c(=[NH2+])[nH]c(=O)c3cc2[nH]1,
+[C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][C][C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][C][O][=C][Ring1][=C][O][C][Branch1][C][O][C][Ring2][Ring1][O][O],CCCNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O,8.699999999999998,ZTSZMLSDNBUFMA-UHFFFAOYSA-N,,,,CCCNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O,
+[C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][N][C][=N][N][=C][Branch1][Ring1][C][NH3+1][O][Ring1][#Branch1][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=N],Cn1nc(C(C)(C)C)cc1C(=O)NC(Cc1cccc(-c2nnc(C[NH3+])o2)c1)C(=O)NCC=N,8.699999999999998,DXMQAAXNPUBJMF-UHFFFAOYSA-O,,,,Cn1nc(C(C)(C)C)cc1C(=O)NC(Cc1cccc(-c2nnc(C[NH3+])o2)c1)C(=O)NCC=N,
+[C][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=C][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P],Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1,8.699999999999998,PFHKAGAZRDERTK-UHFFFAOYSA-N,,,,Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1,
+[C][C][=C][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][=C][C][=C][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P],Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1,8.699999999999998,AICUOEJPCSKION-UHFFFAOYSA-N,11705024.0,"cid is 11705024,compound_name is 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide,cid_paras is 11705024,Molecular_Weight is 447.9,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 447.1462027,Monoisotopic_Mass is 447.1462027,Topological_Polar_Surface_Area is 103,""Unit"":""Ų"",Heavy_Atom_Count is 32,Formal_Charge is 0,Complexity is 605,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1,
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1],Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,8.699999999999998,PHXJVRSECIGDHY-UHFFFAOYSA-P,,,,Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,
+[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][C][=Branch1][C][=O][C][Ring1][=Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][O][C],COc1ccc(C2=NNC(=O)C2=NNc2ccc(Cl)cc2)cc1OC,8.699999999999998,UXJPKQXTZFNBHT-UHFFFAOYSA-N,,,CHEMBL1088012,,
+[O][=C][Branch2][Ring2][=Branch1][N][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][S][Ring2][Ring1][Ring1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)C(O)C(O)C(=O)N1CCCC1c1cccc(Cl)c1,8.699999999999998,JSNHRUZOJTYCCL-UHFFFAOYSA-N,,,,O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)C(O)C(O)C(=O)N1CCCC1c1cccc(Cl)c1,
+[C][O][C][=C][C][=C][Branch1][#Branch1][N][=C][Ring1][=Branch1][O][C][C][Branch1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][N][Ring2][Ring1][Ring1][C],COc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3[nH]1)cn2C,8.699999999999998,ISLVGFDZMORPFI-UHFFFAOYSA-N,11638731.0,"cid is 11638731,compound_name is 3-(4-Chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-1H-pyrrolo[3,2-b]pyridine,cid_paras is 11638731,Molecular_Weight is 342.8,XLogP3 is 3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 342.0883534,Monoisotopic_Mass is 342.0883534,Topological_Polar_Surface_Area is 65,""Unit"":""Ų"",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 456,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3[nH]1)cn2C,
+[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2c(C)c(O)ccc2n1-c1ccccc1,8.699999999999998,LWFGTVRNQYOUHL-UHFFFAOYSA-O,,,,Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2c(C)c(O)ccc2n1-c1ccccc1,
+[C][=C][C][C][C][Ring1][Ring1][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][Ring1][O][C][=N][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][O][Ring1][#Branch1][C][N][Ring1][P][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1],C=CC1CC1(NC(=O)C1CC(Oc2nccc3ccc(Br)cc23)CN1C(=O)C(C)NC(=O)CC)C(=O)NS(=O)(=O)C1CC1,8.699999999999998,UASANAAIVKZTRJ-UHFFFAOYSA-N,,,,C=CC1CC1(NC(=O)C1CC(Oc2nccc3ccc(Br)cc23)CN1C(=O)C(C)NC(=O)CC)C(=O)NS(=O)(=O)C1CC1,
+[C][C][C][Branch1][Ring1][NH2+1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][C][C][Ring1][Branch2][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CCC([NH2+]C)C(=O)NC1C(=O)N2C(CCC1CC[NH2+]Cc1ccccc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1,8.699999999999998,NVNDSZWHCFDEAR-UHFFFAOYSA-P,,,,CCC([NH2+]C)C(=O)NC1C(=O)N2C(CCC1CC[NH2+]Cc1ccccc1)CCC2C(=O)NC(c1ccccc1)c1ccccc1,
+[N][C][=Branch1][C][=O][N][C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][NH2+1][C][Ring1][=Branch1],NC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)NC1CCC[NH2+]C1,8.699999999999998,MZBVMTJFZZINAF-UHFFFAOYSA-O,,,,NC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)NC1CCC[NH2+]C1,
+[C][O][C][=Branch1][C][=O][C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][O],COC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CCC2=NO,8.699999999999998,KPVWPPVVNSJMEZ-UHFFFAOYSA-N,,,,COC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CCC2=NO,
+[O][=C][Branch2][Ring1][S][N][C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][#C][=O],O=C(NC(COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O,8.699999999999998,GCWCGSPBENFEPE-UHFFFAOYSA-N,49766501.0,This molecule is a member of benzimidazoles.,,O=C(NC(COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O,
+[C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][N][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][S][Ring2][Ring1][O],CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1,8.699999999999998,YGBMCLDVRUGXOV-UHFFFAOYSA-N,,,CHEMBL1615189,,315520.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],NS(=O)(=O)c1nc2ccccc2s1,8.699999999999998,SDYMYAFSQACTQP-UHFFFAOYSA-N,67944.0,This molecule is a member of benzothiazoles and a sulfonamide.,CHEMBL168552,,98987.0
+[C][C][=N][C][=C][Branch1][=Branch2][C][C][C][N+1][Branch1][C][C][C][C][=C][Ring1][N][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Branch1][C][S][C][Ring1][=C],Cc1ncc(CCC[N+](C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1N=C(S)C2,8.699999999999998,SYWJNVLEZPIDLG-UHFFFAOYSA-N,,,,Cc1ncc(CCC[N+](C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1N=C(S)C2,
+[NH3+1][C][C][C][C][C][C][Branch1][Ring1][C][SeH5][C][=Branch1][C][=O][O-1],[NH3+]CCCCCC(C[SeH5])C(=O)[O-],8.699999999999998,PKYDFIWWGOFUJY-UHFFFAOYSA-N,,,,[NH3+]CCCCCC(C[SeH5])C(=O)[O-],
+[C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],CC(C)[NH+]1CCC(NS(=O)(=O)CCNC(=O)c2ccc(Cl)s2)CC1,8.699999999999998,XIOBNAKYNXSFFO-UHFFFAOYSA-O,,,,CC(C)[NH+]1CCC(NS(=O)(=O)CCNC(=O)c2ccc(Cl)s2)CC1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][Branch2][NH2+1][C][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],NC(=[NH2+])c1ccc(CNC(=O)C2CCN2C(=O)C([NH2+]CC(=O)[O-])C2CCCCC2)cc1,8.699999999999998,DKWNMCUOEDMMIN-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCN2C(=O)C([NH2+]CC(=O)[O-])C2CCCCC2)cc1,
+[C][C][O][C][C][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F],CCOCC(Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,8.699999999999998,UJZFSYZNJMWXJO-UHFFFAOYSA-O,,,,CCOCC(Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,
+[C][C][O][C][C][Branch2][Branch1][#Branch2][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F],CCOCC(Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,8.699999999999998,UJZFSYZNJMWXJO-UHFFFAOYSA-O,,,,CCOCC(Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,
+[C][C][C][C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=C][Branch1][O][C][#C][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][O][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch2],CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])C(C)C)CC1,8.699999999999998,QZGDCCMKSRXDDS-UHFFFAOYSA-M,,,,CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])C(C)C)CC1,
+[C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring2][#Branch2][C][=C][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=C][N][=C][Ring1][N][N][C][=C][N][=C][Branch1][C][Cl][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][=N][Ring2][Ring1][S],Cc1nc(N)nc(-c2cc(C3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1,8.699999999999998,FLBPZSHGOYHCPK-UHFFFAOYSA-N,,,CHEMBL2206907,,370068.0
+[C][C][C][NH1][C][=N][C][Branch1][S][S][C][=C][N][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][C][Branch1][O][N][C][C][C][Branch1][C][NH3+1][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][Cl],CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC([NH3+])C3)c2c1Cl,8.699999999999998,WXCUMDKJRMUULE-UHFFFAOYSA-O,,,,CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC([NH3+])C3)c2c1Cl,
+[C][C][C][NH1][C][=N][C][Branch2][Ring1][Ring2][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][C][Branch1][O][N][C][C][C][Branch1][C][NH3+1][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][Cl],CCc1[nH]c2nc(Sc3ccc4c(c3)C(=O)NC4)nc(N3CCC([NH3+])C3)c2c1Cl,8.699999999999998,LIFBWJRMUBVAPW-UHFFFAOYSA-O,,,,CCc1[nH]c2nc(Sc3ccc4c(c3)C(=O)NC4)nc(N3CCC([NH3+])C3)c2c1Cl,
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][C][Ring1][#Branch2][=C][Ring1][=C],Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CC3)ncc2c1,8.699999999999998,BYBFDHQBBWQPTD-UHFFFAOYSA-N,,,,Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CC3)ncc2c1,
+[C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][F][C][=C][Ring1][P][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][Ring1][S][C],COc1cc(C(=O)NC2CC[NH+](C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,8.699999999999998,GWRSATNRNFYMDI-UHFFFAOYSA-O,,,,COc1cc(C(=O)NC2CC[NH+](C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,
+[N][#C][C][C][C][C][C][Ring1][Branch1][N][C][=N][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][C][=Branch1][C][=O][NH1][C][=C][C][Ring1][S][=Ring1][#Branch1],N#CC1CCCC1Nc1nc(-c2cn[nH]c2)nc2c(=O)[nH]ccc12,8.699999999999998,VQNBXWDMQVKMEV-UHFFFAOYSA-N,,,,N#CC1CCCC1Nc1nc(-c2cn[nH]c2)nc2c(=O)[nH]ccc12,
+[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch1],CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21,8.699999999999998,GDQXJQSQYMMKRA-UHFFFAOYSA-N,5154691.0,This molecule is a pyrazolopyrimidine. It has a role as a tyrosine kinase inhibitor.,CHEMBL573578,,200278.0
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][#Branch2][C][NH2+1][C][C][S+1][Branch1][C][O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2][O][=C][Ring2][Ring2][Ring1],CC(C)(C)c1cccc(C[NH2+]C2C[S+](O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1,8.699999999999998,FIGZXJAJTJEXHP-UHFFFAOYSA-O,,,,CC(C)(C)c1cccc(C[NH2+]C2C[S+](O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring2][C][C][C][C][C][Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CC1(C)OC(=O)N(C2CCC(c3cnc(N)c(-c4ncccn4)c3)CC2)C1c1ccccc1,8.699999999999998,QTAONPFQLNZKSD-UHFFFAOYSA-N,,,,CC1(C)OC(=O)N(C2CCC(c3cnc(N)c(-c4ncccn4)c3)CC2)C1c1ccccc1,
+[C][=C][C][C][C][Ring1][Ring1][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][Ring2][O][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][N][Ring1][Branch2][C][N][Ring2][Ring1][C][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1],C=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,8.699999999999998,IYWRCNFZPNEADN-UHFFFAOYSA-N,23595639.0,"cid is 23595639,compound_name is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate,cid_paras is 23595639,Molecular_Weight is 713.8,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 14,Exact_Mass is 713.30944927,Monoisotopic_Mass is 713.30944927,Topological_Polar_Surface_Area is 191,""Unit"":""Ų"",Heavy_Atom_Count is 50,Formal_Charge is 0,Complexity is 1430.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,
+[N][#C][N][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=NH1+1][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],N#CNC(Nc1ccncc1)=[NH+]CCCCCCOc1ccc(Cl)cc1,8.699999999999998,BOIPLTNGIAPDBY-UHFFFAOYSA-O,,,,N#CNC(Nc1ccncc1)=[NH+]CCCCCCOc1ccc(Cl)cc1,
+[O][=C][Branch2][Ring2][Branch2][N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][=C][N][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,8.699999999999998,LKBHAGGICJWHQQ-UHFFFAOYSA-N,,,CHEMBL3260358,,418361.0
+[C][C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)[O-])OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,8.699999999999998,UQONPZNBMIQADI-UHFFFAOYSA-M,,,,CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)[O-])OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,
+[C][C][C][N][C][=N][C][Branch2][Ring2][Ring2][C][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring1][=C][S][Ring1][P][=C][Ring2][Ring1][N],CCCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1,8.699999999999998,VYPWROGLWNYKDD-UHFFFAOYSA-N,,,CHEMBL3356900,,432059.0
+[C][C][C][C][S][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][Branch1][O][C][C][O][=C][Ring1][=C][=N][C][=Ring2][Ring1][Ring1][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2],CCCc1sc(-c2ccc(OCCO)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1,8.699999999999998,SVAHOUYXRPNIPY-UHFFFAOYSA-N,,,CHEMBL2426567,,393109.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring1],NS(=O)(=O)OC1CCN(S(=O)(=O)C2OC(CO)C(O)C(O)C2O)C1,8.699999999999998,TWZVGIAZMOMKML-UHFFFAOYSA-N,,,,NS(=O)(=O)OC1CCN(S(=O)(=O)C2OC(CO)C(O)C(O)C2O)C1,
+[C][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][=Branch1][C][=NH2+1][N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1],CC(C)(C)COc1ccc2c(c1)C1(COC(=[NH2+])N1)c1cc(-c3cncnc3)ccc1O2,8.699999999999998,CHZHWZAKWGFQNL-UHFFFAOYSA-O,,,,CC(C)(C)COc1ccc2c(c1)C1(COC(=[NH2+])N1)c1cc(-c3cncnc3)ccc1O2,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][N+1][Branch1][C][C][C][C][=C][Ring1][P][N][C][=N][C][=C][Ring2][Ring1][Branch2][Ring1][Branch1],Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)C=CC[N+](C)C)cc2n2cncc12,8.71,BZRWIBYPHOQBBW-UHFFFAOYSA-N,,,,Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)C=CC[N+](C)C)cc2n2cncc12,
+[C][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring2][Ring1][C][Branch1][C][C][C],Cc1cc2c(cc1C(=O)CCC(=O)[O-])C(C(C)C)C(C)C2(C)C,8.72,YUTXECPABXNXPU-UHFFFAOYSA-M,,,,Cc1cc2c(cc1C(=O)CCC(=O)[O-])C(C(C)C)C(C)C2(C)C,
+[C][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2],COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO)C(C)C)cc1,8.72,BSIZUMJRKYHEBR-UHFFFAOYSA-N,11794888.0,"cid is 11794888,compound_name is (2S)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylmethyl)sulfonamido]-3-methylbutanamide,cid_paras is 11794888,Molecular_Weight is 393.5,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 8,Exact_Mass is 393.13584202,Monoisotopic_Mass is 393.13584202,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 570,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL3827444,,526357.0
+[C][C][Branch1][C][C][C][C][Branch2][=Branch2][Ring2][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-],8.72,GHTAYOQLTCSSLC-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-],
+[C][=N][C][=N][C][C][Branch1][C][O][C][Branch2][Branch1][Ring2][O][C][O][C][Branch1][Ring1][C][O][C][Branch2][Ring1][#Branch2][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][Ring2][Ring1][Branch2][N][C][Branch1][C][C][=O][C][Branch1][Ring1][C][O][C][Ring2][Ring2][Branch1][O][Ring2][Ring2][Branch2],C=NC1=NC2C(O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C3NC(C)=O)C(CO)C2O1,8.72,SGTZZJNKMQMZCF-UHFFFAOYSA-N,23585895.0,"cid is 23585895,compound_name is N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[[(3aR,4R,5R,6S,6aS)-4-hydroxy-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl]oxy]-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide,cid_paras is 23585895,Molecular_Weight is 606.6,XLogP3 is -4.1,Hydrogen_Bond_Donor_Count is 9,Hydrogen_Bond_Acceptor_Count is 15,Rotatable_Bond_Count is 10,Exact_Mass is 606.2384519,Monoisotopic_Mass is 606.2384519,Topological_Polar_Surface_Area is 271,""Unit"":""Ų"",Heavy_Atom_Count is 42,Formal_Charge is 0,Complexity is 1020.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 15,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C=NC1=NC2C(O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C3NC(C)=O)C(CO)C2O1,
+[N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][P][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][S][C][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][P],NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,8.72,DHMTURDWPRKSOA-UHFFFAOYSA-N,9852353.0,"This molecule is a benzocycloheptapyridine that is benzo[5,6]cyclohepta[1,2-b]pyridine which is substituted at positions 3 and 10 by bromines, at position 8 by chlorine, and at position 11 by an N-acetylpiperidin-4-yl group in which one of the hydrogens of the acetyl moiety has been replaced by a 1-carbamoylpiperidin-4-yl group. It is a benzocycloheptapyridine, a N-acylpiperidine, a heteroarylpiperidine, an organochlorine compound, an organobromine compound and a member of ureas.",,NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,
+[N][#C][C][=C][C][Branch1][C][O][=C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][P][=Ring1][N],N#Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12,8.72,GGEKOZPXKBYLNK-UHFFFAOYSA-N,,,CHEMBL363498,,
+[O][C][Branch1][#C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][O][Ring1][O],OC(CCCCCCc1ccccc1)c1nc(-c2ccccn2)co1,8.72,VFCLUCRCUMZOBS-UHFFFAOYSA-N,,,,OC(CCCCCCc1ccccc1)c1nc(-c2ccccn2)co1,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO,8.72,ARAIBEBZBOPLMB-UHFFFAOYSA-N,,,,CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring1][P],NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1,8.72,MMIHYNVQXYWTFM-UHFFFAOYSA-L,,,,NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1,
+[C][=C][C][C][C][Ring1][Ring1][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring2][O][O][C][=C][C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring1][O][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][Branch2][C][N][Ring2][Ring1][=N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[O-],8.72,GEXHIQCMKLNKQH-UHFFFAOYSA-M,,,,C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[O-],
+[N][C][=N][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring2][Ring1][Branch2][Ring1][#Branch2],Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,8.72,PWTBZOIUWZOPFT-UHFFFAOYSA-N,176407.0,"This molecule is a diamino-1,3,5-triazine.",CHEMBL113142,,
+[N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring1][P],NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1,8.72,MMIHYNVQXYWTFM-UHFFFAOYSA-L,,,,NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1,
+[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][=N][C][NH1][N][=C][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1][NH1][C][Ring1][=N][=C][Ring1][P],CC(C)(O)c1ccc2cc(-c3[nH]nc4ccsc34)[nH]c2c1,8.72,FVSUKLKFSDSIEF-UHFFFAOYSA-N,,,CHEMBL2017552,,349481.0
+[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,8.72,KTUFNOKKBVMGRW-UHFFFAOYSA-P,,,,Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,
+[O][=C][N][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][C][C][Ring2][Ring1][O],O=C1NCC2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,8.72,CSCBNPVHZXDTDS-UHFFFAOYSA-N,,,CHEMBL2323222,,376612.0
+[C][O][C][=C][C][Branch2][Ring2][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][Ring1][=Branch2][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring2][Ring1][O],COc1cc(C2Nc3ccc(C(N)=[NH2+])cc3C3c4ccccc4CC23)c(-c2ccc(C(=O)[O-])cc2)cc1O,8.72,UZOHOGNUODEPEP-UHFFFAOYSA-N,,,,COc1cc(C2Nc3ccc(C(N)=[NH2+])cc3C3c4ccccc4CC23)c(-c2ccc(C(=O)[O-])cc2)cc1O,
+[C][C][Branch1][C][O][C][=N][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Ring1][N][C][C][C][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch2],CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCC(C#N)CC1,8.72,ANDWOIMHOOWCLK-UHFFFAOYSA-N,,,,CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCC(C#N)CC1,
+[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][Branch1][#C][C][C][C][C][Branch1][Branch1][O][C][C][O][C][C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][=O][C][=N][Ring2][Ring1][=N],COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1,8.72,XDLYKKIQACFMJG-UHFFFAOYSA-N,25033539.0,"This molecule has been used in trials studying the treatment of Cancer, Breast Neoplasms, Early Breast Cancer (Phase 2), and Advanced Breast Cancer (Phase 1b).",CHEMBL5278357,,
+[C][NH2+1][C][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring1][S],C[NH2+]C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,8.73,PYXFWOIZPYXNRU-UHFFFAOYSA-O,,,,C[NH2+]C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][O][NH2+1][C][C][Branch1][C][O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][C][Ring2][Ring2][N][=O],CCC(C)C1NC(=O)C([NH2+]CC(O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)N2CCCC2=O)Cc2ccc(cc2)OCCCNC1=O,8.74,WGWWDGLTNADWNS-UHFFFAOYSA-O,,,,CCC(C)C1NC(=O)C([NH2+]CC(O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)N2CCCC2=O)Cc2ccc(cc2)OCCCNC1=O,
+[C][C][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N],CCC(C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1,8.74,XCCRAOPQCACRFC-UHFFFAOYSA-M,,,,CCC(C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][=N][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,8.74,CBVCZFGXHXORBI-UHFFFAOYSA-P,,,,CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][NH2+1][C][C][=Branch1][C][=O][O-1][C][=N][Ring2][Ring1][=C],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])cn1,8.74,HKHDKHYGWWMUEY-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])cn1,
+[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,8.74,AUNGANRZJHBGPY-UHFFFAOYSA-N,1072.0,"This molecule is a natural product found in Syzygium, Eremothecium gossypii, and Aspergillus unilateralis with data available.",CHEMBL511565,,180003.0
+[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][Branch1][Ring1][C][F][C][Ring1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1],O=S(=O)(c1ccc2c(c1)C[NH2+]C(CF)C2)N1CCSCC1,8.74,SBUKSNPHYWXCDG-UHFFFAOYSA-O,,,,O=S(=O)(c1ccc2c(c1)C[NH2+]C(CF)C2)N1CCSCC1,
+[C][O][C][=C][C][=C][C][Branch2][=Branch1][Ring2][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring2][=N],COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1,8.74,HIQWWDCRULXYDF-UHFFFAOYSA-O,,,,COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C],O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,8.74,HHFBDROWDBDFBR-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,
+[O][=C][Branch2][Ring1][=N][N][C][=C][C][=C][Branch1][#C][O][C][=C][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][C][F][=C][Ring1][P][C][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=O],O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O,8.74,OBSFXHDOLBYWRJ-UHFFFAOYSA-N,,,CHEMBL509101,,
+[N][C][=N][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring2][Ring1][Branch2][Ring1][#Branch2],Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,8.74,PWTBZOIUWZOPFT-UHFFFAOYSA-N,176407.0,"This molecule is a diamino-1,3,5-triazine.",CHEMBL113142,,
+[C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][N][=C][Branch1][N][N][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][N][=Ring1][S][C][C][Ring2][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][P],COc1cc(F)c(CC(=O)N2CCN(c3nc(Nc4cc(C)n[nH]4)c4cccn4n3)CC2)c(F)c1,8.74,CFXACTJFCDMPJK-UHFFFAOYSA-N,,,CHEMBL1615027,,315503.0
+[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][C][=Ring1][S][Ring2][Ring1][=Branch1],CC(=O)Nc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2,8.74,RTUHEKLMDKJAQG-UHFFFAOYSA-N,,,CHEMBL1796273,,329324.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch1],NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1,8.74,OHMRMSKDZFRLDB-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1,
+[C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][Ring1][=N][N][C][Branch1][C][C][=O],COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,8.74,KEQWFKGIUJHEIA-UHFFFAOYSA-N,,,,COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,
+[C][C][=N][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Ring1][N][C][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1],Cc1nc2cnc3[nH]ccc3c2n1C1CCCC(O)C1,8.74,HTMCBXLLCSRXLQ-UHFFFAOYSA-N,,,,Cc1nc2cnc3[nH]ccc3c2n1C1CCCC(O)C1,
+[N][#C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1],N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1,8.74,RNSIQMSJBYJUOS-UHFFFAOYSA-N,,,CHEMBL2387124,,386661.0
+[C][=C][C][Branch1][C][O][C][C][=Branch2][Ring2][=Branch2][=C][C][=C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][C][C][C][Ring2][Ring1][P][O],C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)C(CCCC)CC(O)(CC)CC)CC1O,8.75,OILLQCLQUXHGBN-UHFFFAOYSA-N,,,,C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)C(CCCC)CC(O)(CC)CC)CC1O,
+[C][NH2+1][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring2][Ring1][#Branch1],C[NH2+]C1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,8.769999999999998,RMOXCYSVWCHXII-UHFFFAOYSA-O,,,,C[NH2+]C1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,
+[C][C][Branch1][C][C][C][C][N][Branch2][Ring2][=N][C][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CCN(CC(O)C1Cc2ccc(cc2)OCCCCCC(=O)NC(C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1,8.769999999999998,FBNSKSOTNMECSA-UHFFFAOYSA-N,,,,CC(C)CCN(CC(O)C1Cc2ccc(cc2)OCCCCCC(=O)NC(C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][Ring2][Ring1][C],OCC1C(O)C(O)C(O)c2nc(-c3ccccc3)cn21,8.769999999999998,DLVNFMROYKHANV-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nc(-c3ccccc3)cn21,
+[NH3+1][C][C][C][=C][NH1][C][=N][Ring1][Branch1],[NH3+]CCc1c[nH]cn1,8.769999999999998,NTYJJOPFIAHURM-UHFFFAOYSA-O,25201573.0,This molecule is an ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a histamine.,,[NH3+]CCc1c[nH]cn1,
+[C][C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S],CCOc1ccc(-c2ccc(C(=O)CC(CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1,8.769999999999998,AQYSXARQCHHHLK-UHFFFAOYSA-M,,,,CCOc1ccc(-c2ccc(C(=O)CC(CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][Ring2][Ring1][C],OCC1C(O)C(O)C(O)c2nc(-c3ccccc3)cn21,8.769999999999998,DLVNFMROYKHANV-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nc(-c3ccccc3)cn21,
+[C][C][Branch2][Ring2][O][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1],CC(COc1ccc(C2Oc3ccc(O)cc3SC2c2ccc(O)cc2)cc1)[NH+]1CCCC1,8.769999999999998,UZOOIPXOYYJULJ-UHFFFAOYSA-O,,,,CC(COc1ccc(C2Oc3ccc(O)cc3SC2c2ccc(O)cc2)cc1)[NH+]1CCCC1,
+[C][O][C][=C][C][=C][Branch2][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring2][=N],COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)n2cc(COC(=O)NC3c4ccccc4CC3O)nn2)cc1,8.769999999999998,MEWAZRJLRMEJDV-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)n2cc(COC(=O)NC3c4ccccc4CC3O)nn2)cc1,
+[C][N][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=S][N][Ring1][#Branch2],Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2,8.769999999999998,PYVFWTPEBMRKSR-UHFFFAOYSA-N,4369524.0,"This molecule is an investigational non-steroidal progestin. It is a high affinity, high efficacy agonist of the progesterone receptor (PR) with a much more selective binding profile relative to most conventional progestins. Because of this tanaproget may prove to produce fewer side effects in comparison. It is currently in the process of being developed for clinical use as a contraceptive by Ligand Pharmaceuticals. An analog of tanaproget, 4-fluoropropyltanaproget (18F), has been developed as a radiotracer for imaging of the PR in positron emission tomography.",CHEMBL539163,,
+[C][C][NH1+1][C][C][NH1+1][Branch2][Ring2][O][C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],CC[NH+]1CC[NH+](Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1,8.769999999999998,OONFNUWBHFSNBT-UHFFFAOYSA-P,,,,CC[NH+]1CC[NH+](Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1,
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O],CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,8.769999999999998,VOXZDWNPVJITMN-UHFFFAOYSA-N,450.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL412,,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][S][S][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch2][Ring2][C][S][S][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Ring2][=Branch1][N][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Branch2][O],CCC(C)C1NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C3CCCN3C(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC1=O)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N2,8.769999999999998,BUFZAQPOTGROCJ-UHFFFAOYSA-O,,,,CCC(C)C1NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C3CCCN3C(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC1=O)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N2,
+[C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][P][C][=Branch1][C][=O][N][NH1+1][Branch2][Ring2][Branch1][C][C][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C],COC(=O)NC(C(=O)N[NH+](CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C,8.769999999999998,AWOPQBWUWCOWJO-UHFFFAOYSA-O,,,,COC(=O)NC(C(=O)N[NH+](CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C,
+[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=N][N][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][O][N][Ring1][#C][C][=Ring2][Ring1][Ring1][N][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring2][Ring2][N],CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1,8.769999999999998,VGEXRDWWPSGZDH-UHFFFAOYSA-N,11714580.0,"This molecule has been used in trials studying the treatment of Asthma, Pulmonary Disease, Chronic Obstructive, and Chronic Obstructive Pulmonary Disease (COPD).",CHEMBL1938400,,
+[C][C][Branch1][C][O][Branch1][P][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N],CC(O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,8.769999999999998,SSFVOEAXHZGTRJ-UHFFFAOYSA-N,24892822.0,An androgen receptor modulator.,,CC(O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC(NC(=O)C(CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCC(N)=O,8.769999999999998,NINUSDCYEXCHSI-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC(NC(=O)C(CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCC(N)=O,
+[C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][C][Cl][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][Ring1][O][=C][Ring2][Ring1][Ring1][C],COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C,8.769999999999998,QULDDKSCVCJTPV-UHFFFAOYSA-N,16736529.0,"This molecule is a member of the class of 2-aminopurines that is 2-aminopurine which is substituted by a chlorine at position 6 and by a (4-methoxy-3,5-dimethylpyridin-2-yl)methyl group at position 9. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of pyridines, a member of 2-aminopurines, an organochlorine compound and an aromatic ether.",CHEMBL467399,,
+[C][C][Branch1][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c1ccccc1,8.769999999999998,IHIAYQGDASIWGA-UHFFFAOYSA-N,23585984.0,"cid is 23585984,compound_name is N~2~-(Morpholin-4-Ylcarbonyl)-N-[(3s)-1-Phenyl-5-(Phenylsulfonyl)pentan-3-Yl]-L-Leucinamide,cid_paras is 23585984,Molecular_Weight is 529.7,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 529.26104253,Monoisotopic_Mass is 529.26104253,Topological_Polar_Surface_Area is 113,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 0,Complexity is 795.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c1ccccc1,
+[C][C][=N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][=N][Ring1][O],Cc1nc2ccc(C(=O)NCc3ccccc3)cc2n2c(-c3ccccc3)nnc12,8.769999999999998,HIUJNBXYERGONS-UHFFFAOYSA-N,,,CHEMBL4863742,,695187.0
+[C][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][=Branch1],CC1(n2cnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1,8.769999999999998,NWNODCMQDYQNDW-UHFFFAOYSA-N,,,CHEMBL2152409,,362466.0
+[C][N+1][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],C[N+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,8.769999999999998,IPUBRJAJORUPTC-UHFFFAOYSA-N,,,,C[N+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,
+[C][C][#C][C][=C][N][=C][C][Branch2][Ring2][C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][Ring1][#Branch2][S][Ring1][S][=C][Ring2][Ring1][=Branch1],CC#Cc1cncc(-c2cc(Cl)c(C3(C)CC(=O)N(C)C(=[NH2+])N3)s2)c1,8.769999999999998,IJYPXSRDUPWKPB-UHFFFAOYSA-O,,,,CC#Cc1cncc(-c2cc(Cl)c(C3(C)CC(=O)N(C)C(=[NH2+])N3)s2)c1,
+[C][O][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][=C][C][Branch1][=N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][S],COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1,8.769999999999998,IDGYBMGDEPAAQL-UHFFFAOYSA-N,,,CHEMBL3341771,,
+[C][O][C][=C][C][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch2][Ring1][S][C][O][Ring2][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][C][O][C],COc1cc(-c2cc3c(c(=O)o2)CC2(O)C(C)(CCC4(O)C(C)(C)C=CC(=O)C42C)O3)cc(OC)c1OC,8.769999999999998,PBXNNDFKPQPJBB-UHFFFAOYSA-N,,,,COc1cc(-c2cc3c(c(=O)o2)CC2(O)C(C)(CCC4(O)C(C)(C)C=CC(=O)C42C)O3)cc(OC)c1OC,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO,8.779999999999998,ARAIBEBZBOPLMB-UHFFFAOYSA-N,,,,CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CO)CC(=O)[O-])C(C)C,8.8,RVYBZDAJEFLRMC-UHFFFAOYSA-K,,,,CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CO)CC(=O)[O-])C(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],8.8,NIOCOJFPGCXNKL-UHFFFAOYSA-L,,,,CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C],NS(=O)(=O)c1ccc(C(=O)NCc2cccc(F)c2F)cc1,8.8,QASSMVGOSBNFQY-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(C(=O)NCc2cccc(F)c2F)cc1,
+[C][C][C][N][C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C][=C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N],CCCn1c(C2CC[NH2+]CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1,8.8,UQFRSHRWRKYNDE-UHFFFAOYSA-O,,,,CCCn1c(C2CC[NH2+]CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1,
+[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],O=C(NC1c2ccccc2CC1O)C(OCc1ccc(F)cc1F)C(O)C(O)C(OCc1ccc(F)cc1F)C(=O)NC1c2ccccc2CC1O,8.8,YVNITSOLRPDTNX-UHFFFAOYSA-N,,,,O=C(NC1c2ccccc2CC1O)C(OCc1ccc(F)cc1F)C(O)C(O)C(OCc1ccc(F)cc1F)C(=O)NC1c2ccccc2CC1O,
+[C][C][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O-1],CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-],8.8,OIDMNXKQVHXWLV-UHFFFAOYSA-L,,,,CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-],
+[C][C][C][Branch1][C][C][C][Branch2][O][S][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch2][#Branch2][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(C)C)C(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],8.8,WNFWGGGPCUSYQU-UHFFFAOYSA-Q,,,,CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(C)C)C(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][C][=Branch1][C][=O][C][N][=N+1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][O][C][Ring1][=C][Branch2][Ring1][Ring1][C][C][C][NH1+1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)C1N=[N+]2c3cc(F)ccc3OCC2C1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,8.8,WSZVYDBWRRWPFC-UHFFFAOYSA-O,,,,CC(=O)C1N=[N+]2c3cc(F)ccc3OCC2C1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1,
+[C][C][Branch1][C][C][Branch1][C][C][S][C][=C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring2][Ring2][Ring1][C],CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,8.8,NZOONKHCNQFYCI-UHFFFAOYSA-M,,,,CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,
+[O][=C][Branch2][Ring2][S][N][C][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][I][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch1][O][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1],O=C(NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-])c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,8.8,BZPLIXBLDVZMJZ-UHFFFAOYSA-M,,,,O=C(NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-])c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,8.8,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][#N][C][C][Ring1][O][N][Branch1][C][C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12,8.8,UJLAWZDWDVHWOW-UHFFFAOYSA-N,9818231.0,"CID is 9818231,compound_name is racemic-Tasocitinib,cid_paras is 9818231,Molecular_Weight is 312.37,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 312.16985928,Monoisotopic_Mass is 312.16985928,Topological_Polar_Surface_Area is 88.9,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 488.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL234085,,
+[C][C][=C][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12,8.8,KKVYYGGCHJGEFJ-UHFFFAOYSA-N,,,CHEMBL1197798,,225041.0
+[N][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][#C][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=N][C][Ring1][S][=N][Ring2][Ring1][Branch1],Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1,8.8,RSPDQFOJWPXTPN-UHFFFAOYSA-N,,,CHEMBL145979,,89280.0
+[C][O][C][NH1][N][=C][N][=C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][F][=C][C][=Ring2][Ring1][=C][Ring2][Ring1][O],COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)cc12,8.8,AQRCHNPFXKXZOD-UHFFFAOYSA-N,,,CHEMBL1822256,,333368.0
+[C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][NH2+1][C][C][Branch2][Ring1][O][N+1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][Branch1][C][C][C][C][Ring2][Ring1][=Branch1],CC(C)CC(CC(C)C)NC(=O)C1C[NH2+]CC([N+]2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1,8.8,FMYXGRAAKHFKPP-UHFFFAOYSA-O,,,,CC(C)CC(CC(C)C)NC(=O)C1C[NH2+]CC([N+]2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1,
+[C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=N][C][Branch1][C][O][=C][Branch1][Ring1][C][C][C][Branch1][Ring1][C][C][=N][Ring1][O],CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(O)c(CC)c(CC)n1,8.8,FJJLJIBQQGUEHI-UHFFFAOYSA-O,,,,CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(O)c(CC)c(CC)n1,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=C][N+1][C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=Branch2][NH1][C][Ring2][Ring1][#Branch1][=Ring1][N],COc1ccccc1-n1c(-c2cc(O)ccc2C)c[n+]2c3c(=O)[nH]c(=O)n(C)c3[nH]c12,8.8,VHJZAAOCGNJMED-UHFFFAOYSA-O,,,,COc1ccccc1-n1c(-c2cc(O)ccc2C)c[n+]2c3c(=O)[nH]c(=O)n(C)c3[nH]c12,
+[N][#C][C][=C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][C][=C][C][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][C][Ring2][Ring2][Branch1][=Ring1][O],N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12,8.8,OJFKUJDRGJSAQB-UHFFFAOYSA-N,46209401.0,"This molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by (cyclopropanecarbonyl)amino, 4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy, and cyano groups at positions 2, 6 and 7, respectively. It is a potent pan-RAF inhibitor with IC50 of 1.4, 2.4 and 8.3 nM for CRAF, BRAF(V600E), BRAF(WT), respectively. It has a role as a necroptosis inhibitor, a B-Raf inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of monofluorobenzenes, a member of benzothiazoles, an aromatic ether, a secondary carboxamide, a member of (trifluoromethyl)benzenes, a nitrile and a cyclopropylcarboxamide.",CHEMBL3125890,,403519.0
+[C][C][C][=Branch1][C][=O][N][Branch2][Ring2][Ring1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],CCC(=O)N(CCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])Cc1ccc(Br)cc1,8.8,QPIDQESRWSANLP-UHFFFAOYSA-K,,,,CCC(=O)N(CCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])Cc1ccc(Br)cc1,
+[C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][#C][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][O],C[NH+](C)CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C([NH+](C)C)C3CC1C2,8.81,OAZYAPOSQALFER-UHFFFAOYSA-P,,,,C[NH+](C)CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C([NH+](C)C)C3CC1C2,
+[Cl][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][C][NH2+1][C][C][Ring1][Branch2],Clc1ccc2c(c1Cl)C[NH2+]CC2,8.81,WFPUBEDBBOGGIQ-UHFFFAOYSA-O,,,,Clc1ccc2c(c1Cl)C[NH2+]CC2,
+[C][C][C][C][Branch1][C][NH3+1][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][=Ring1][=Branch2][S][Ring1][=C][=Branch1][C][=O][=O],CC1CC([NH3+])c2cc(S(N)(=O)=O)sc2S1(=O)=O,8.82,HVURBRAECUMAHY-UHFFFAOYSA-O,,,,CC1CC([NH3+])c2cc(S(N)(=O)=O)sc2S1(=O)=O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][Branch1],NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1,8.82,LRKSHOLYETXPGY-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch1][C][C][NH2+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)OC(=O)NC(CC[NH2+]C(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(N)=O)Cc1ccccc1,8.82,CBWQRQVEXJTNOT-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NC(CC[NH2+]C(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(N)=O)Cc1ccccc1,
+[C][=C][C][=C][C][Branch2][Ring1][S][N][C][C][C][C][C][C][C][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][=C][C][=Branch1][#Branch2][=N][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P][C][C][C][C][Ring1][=Branch2],c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3,8.82,ITZOKHKOFJOBFS-UHFFFAOYSA-N,9549196.0,"These molecules is a secondary amino compound consisting of two molecules of tacrine that are linked together through their exocyclic amino groups by a heptane-1,7-diyl chain. These molecules is an acetylcholinesterase (AChE)inhibitor (IC50 0.40 nM, >1,000 times more potent than tacrine). It has also been found to protect against H2O2 -induced apoptosis in rat pheochromocytoma cells. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an apoptosis inhibitor. It is functionally related to a tacrine.",CHEMBL32823,,16144.0
+[NH3+1][C][Branch2][Ring2][O][C][O][C][=C][N][=C][C][Branch2][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=N][=C][Ring2][Ring1][=Branch1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],[NH3+]C(COc1cncc(-c2ccc3c(c2)C(Cc2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,8.82,DSLOOMPHCJLIQD-UHFFFAOYSA-O,,,,[NH3+]C(COc1cncc(-c2ccc3c(c2)C(Cc2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12,
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][S],CCCCC12CCC(=O)C(Br)=C1c1ccc(O)cc1C2,8.82,FTEBGBCQCYMDPH-UHFFFAOYSA-N,11987846.0,"cid is 11987846,compound_name is (9as)-4-Bromo-9a-Butyl-7-Hydroxy-1,2,9,9a-Tetrahydro-3h-Fluoren-3-One,cid_paras is 11987846,Molecular_Weight is 335.2,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 334.05684,Monoisotopic_Mass is 334.05684,Topological_Polar_Surface_Area is 37.3,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 442,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL209851,,129860.0
+[O][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Branch2][Ring1][=Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][P][NH1][Ring2][Ring1][=Branch2],O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1,8.82,ULBPQWIGZUGPHU-UHFFFAOYSA-N,11560224.0,An androgen receptor modulator.,CHEMBL436784,,
+[O][=C][Branch2][Ring1][Ring1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N],O=C(NCCNC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1,8.82,UCKHUNHXYMAFQM-UHFFFAOYSA-N,,,CHEMBL232566,,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][Branch2][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1],CC(C)c1c(C(=O)N(C)C(C)c2ccccc2)nn(-c2ccc(F)cc2)c1CCC(O)CC(O)CC(=O)[O-],8.82,MPDDTAJMJCESGV-UHFFFAOYSA-M,,,,CC(C)c1c(C(=O)N(C)C(C)c2ccccc2)nn(-c2ccc(F)cc2)c1CCC(O)CC(O)CC(=O)[O-],
+[C][NH1+1][C][C][C][Branch1][Ring1][C][=N][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][N],C[NH+]1CCC(C=N)(NC(=O)C(CC2CCCCC2)NC(=O)N2CCOCC2)CC1,8.82,YHZFSTGUNPLURH-UHFFFAOYSA-O,,,,C[NH+]1CCC(C=N)(NC(=O)C(CC2CCCCC2)NC(=O)N2CCOCC2)CC1,
+[C][N][Branch2][Ring2][P][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=N][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F][S][Branch1][C][C][=Branch1][C][=O][=O],CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,8.82,MZDKLVOWGIOKTN-UHFFFAOYSA-N,11713159.0,This molecule is a member of indoles.,CHEMBL1084546,,220764.0
+[NH3+1][C][Branch2][Ring1][=Branch2][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][O][C][C][Branch1][C][O][C][C][Ring1][#Branch1][O][Ring1][=N][C][=Branch1][C][=O][O-1],[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)CC2O1)C(=O)[O-],8.82,JVLNPAVKDNEYGY-UHFFFAOYSA-M,,,,[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)CC2O1)C(=O)[O-],
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,8.82,YMARZQAQMVYCKC-UHFFFAOYSA-N,,,CHEMBL195725,,
+[O][=C][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][#C][C][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][C][=C][Ring1][N][Ring2][Ring1][=C],O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCC(O)CO)cc21,8.82,HXMGCTFLLWPVFM-UHFFFAOYSA-N,,,,O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCC(O)CO)cc21,
+[C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,8.82,QLOIOASGERKBSU-UHFFFAOYSA-N,6102733.0,"cid is 6102733,compound_name is Cbz-D-Ala-Val-Phe-ol,cid_paras is 6102733,Molecular_Weight is 455.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 455.24202116,Monoisotopic_Mass is 455.24202116,Topological_Polar_Surface_Area is 117,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 615,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 3,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C,
+[O][=C][Branch1][C][O-1][C][N][=C][Branch2][Ring1][P][C][=C][C][=C][C][=C][C][=C][Branch1][S][N][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][P][=C][Ring2][Ring1][Branch1][S][C][=Ring2][Ring1][#Branch2][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C([O-])c1nc(-c2ccc3cccc(N=Nc4nc5ccccc5s4)c3c2)sc1CCCCc1ccccc1,8.82,ZTIRETQNQDSVEW-UHFFFAOYSA-M,,,,O=C([O-])c1nc(-c2ccc3cccc(N=Nc4nc5ccccc5s4)c3c2)sc1CCCCc1ccccc1,
+[N][#C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][N][N][=N][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][Ring1][N][C][Ring2][Ring1][C],N#CCC(=O)N1CCCC(n2nnc3cnc4[nH]ccc4c32)C1,8.82,COGIAVJREKAVDL-UHFFFAOYSA-N,,,,N#CCC(=O)N1CCCC(n2nnc3cnc4[nH]ccc4c32)C1,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1CC(C(=O)[O-])=CC([NH3+])C1NC(C)=O,8.82,OTOZLTSLQBBOIB-UHFFFAOYSA-N,,,,CCC(CC)OC1CC(C(=O)[O-])=CC([NH3+])C1NC(C)=O,
+[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][Ring2][Ring2][Branch1],CC1(c2ccccc2)CC(c2cccc(-c3ccc(C(N)=O)cc3C(=O)[O-])c2)Nc2ccc(C(N)=[NH2+])cc21,8.82,DPAVVGLNAXECAW-UHFFFAOYSA-N,,,CHEMBL3127370,,404034.0
+[C][C][C][O][C][C][N+1][Ring1][=Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][=N][C][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=NH1+1][Ring2][Ring1][#Branch1],CC1COCC[N+]1=C1CC(=O)N2CCC(C(F)(F)F)N(Cc3cncc(Cl)c3)C2=[NH+]1,8.82,MZLLVQAJQRAUPD-UHFFFAOYSA-O,,,,CC1COCC[N+]1=C1CC(=O)N2CCC(C(F)(F)F)N(Cc3cncc(Cl)c3)C2=[NH+]1,
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O],CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,8.83,VOXZDWNPVJITMN-UHFFFAOYSA-N,450.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL412,,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][N][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2ccccc2O)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2,8.83,ACRHTKSQCOUKAC-UHFFFAOYSA-N,,,,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2ccccc2O)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2,
+[C][C][C][=C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][O][N][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2],CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)NC(Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCC(OC)CC1,8.84,VOALXMVXTCHJGT-UHFFFAOYSA-N,,,,CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)NC(Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCC(OC)CC1,
+[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch2][Ring2][=Branch1][C][C][Branch1][C][O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(NC1c2ccccc2CC1O)C(CC(O)C(OCc1ccccc1)C(=O)NC1c2ccccc2CC1O)OCc1ccccc1,8.849999999999998,AHAVBKNGKPWROK-UHFFFAOYSA-N,10371895.0,"cid is 10371895,compound_name is (2R,3S,5R)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide,cid_paras is 10371895,Molecular_Weight is 636.7,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 13,Exact_Mass is 636.28355162,Monoisotopic_Mass is 636.28355162,Topological_Polar_Surface_Area is 137,""Unit"":""Ų"",Heavy_Atom_Count is 47,Formal_Charge is 0,Complexity is 1000,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 7,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NC1c2ccccc2CC1O)C(CC(O)C(OCc1ccccc1)C(=O)NC1c2ccccc2CC1O)OCc1ccccc1,
+[O][C][=C][C][=C][C][=C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2],Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1,8.849999999999998,LCGSYJVWLGYWTD-UHFFFAOYSA-N,,,CHEMBL187105,,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][=N][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,8.849999999999998,CBVCZFGXHXORBI-UHFFFAOYSA-P,,,,CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[O][=S][=Branch1][C][=O][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][Branch1][Ring1][C][O][C][Ring1][=Branch2],O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]C(CO)C2,8.849999999999998,YTBGBMPLINFTBQ-UHFFFAOYSA-O,,,,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]C(CO)C2,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(C=O)CC(=O)[O-],8.849999999999998,WXECBNXXEYJJOD-UHFFFAOYSA-M,,,,CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(C=O)CC(=O)[O-],
+[C][C][Branch1][C][O][Branch2][Ring1][Branch2][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N],CC(O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,8.849999999999998,MMNRWNREMUMYQG-UHFFFAOYSA-N,,,,CC(O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][O][C][Ring1][O][=C][Ring1][#C],Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CC[NH2+]CC3)noc2c1,8.849999999999998,UVUGBBNUQBSROH-UHFFFAOYSA-O,,,,Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CC[NH2+]CC3)noc2c1,
+[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][O][N][C][=N][N][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][=Branch2],O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1,8.849999999999998,ZWVCUFJZBBAOFI-UHFFFAOYSA-N,,,CHEMBL1082158,,214705.0
+[C][N][N][=C][C][=C][Branch1][=N][N][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][=C][Branch1][=C][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2],Cn1ncc2c(NCCCS(C)(=O)=O)nc(-c3cccc4[nH]ncc34)nc21,8.849999999999998,YZTXAMRYFBNCHP-UHFFFAOYSA-N,,,CHEMBL1234878,,228949.0
+[O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=N][Ring1][=Branch1][C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O],O=C(Nc1ccncn1)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1,8.849999999999998,AHLQDZCJPCLDJM-UHFFFAOYSA-N,,,CHEMBL1614960,,315498.0
+[O][C][=C][C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][O][C][=C][N][=C][C][=C][Ring1][#C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Cl],Oc1cc(Nc2c(-c3ncccn3)oc3cnccc23)ccc1Cl,8.849999999999998,XNYZWJDKGDUFBJ-UHFFFAOYSA-N,,,CHEMBL1614963,,315499.0
+[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][P][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O],CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)(NC(C)=O)C2=O)C1,8.849999999999998,LPZOLMFQGUDKQH-UHFFFAOYSA-O,,,,CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)(NC(C)=O)C2=O)C1,
+[C][C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=C][C][=N][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][N][Ring1][O][N][=Ring1][#C][=C][Ring2][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][#C],Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1,8.849999999999998,IFFBOVLYGJAFKB-UHFFFAOYSA-N,,,CHEMBL2348996,,382385.0
+[C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][N+1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O],CC(C)C(CC(O)C([NH3+])C[N+]1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O,8.849999999999998,IGIRKFYMFUDULX-UHFFFAOYSA-O,,,,CC(C)C(CC(O)C([NH3+])C[N+]1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O,
+[C][O][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=C][Branch1][S][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=O],COc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O,8.849999999999998,GZYJHHIEGNWBCR-UHFFFAOYSA-N,,,,COc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O,
+[N][#C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][F][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1,8.849999999999998,TZBYGJGLZFYXII-UHFFFAOYSA-N,,,,N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1,
+[C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][N][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C],CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C,8.849999999999998,YCFLEMHGWPQDSP-UHFFFAOYSA-N,,,,CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C,
+[C][C][Branch1][C][C][Branch1][C][O][C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][S][C][Branch1][P][C][=N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][=N][C][=Ring1][#C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N],CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1,8.849999999999998,VRJUJTMBOARYOG-UHFFFAOYSA-N,,,CHEMBL2381379,,385318.0
+[C][C][C][Branch1][Ring1][NH2+1][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1],CCC([NH2+]C)C(=O)NC(C(=O)N1CC2Cc3ccccc3N2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1,8.849999999999998,TYXHMZBEDPKUQY-UHFFFAOYSA-O,,,,CCC([NH2+]C)C(=O)NC(C(=O)N1CC2Cc3ccccc3N2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1,
+[N][C][=Branch1][C][=NH2+1][C][=C][S][C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][NH2+1][C][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][=N],NC(=[NH2+])c1csc(CNC(=O)C2C=CCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])n1,8.859999999999998,OVQWFZKRHDTPOD-UHFFFAOYSA-O,,,,NC(=[NH2+])c1csc(CNC(=O)C2C=CCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])n1,
+[C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][=C][N][Branch2][Ring2][Ring1][C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][N][=N][Ring2][Ring1][#Branch2],COCCOCCOCCOCCOCc1cn(CCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])nn1,8.87,USQOBCXXBZGYAH-UHFFFAOYSA-K,,,,COCCOCCOCCOCCOCc1cn(CCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])nn1,
+[C][C][=Branch1][Branch2][=N][N][C][Branch1][C][N][=NH2+1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C],CC(=NNC(N)=[NH2+])c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1,8.87,BTFCNWPQBVODIL-UHFFFAOYSA-O,,,,CC(=NNC(N)=[NH2+])c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1,
+[N][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][N][O][C][=C][C][Branch1][S][O][C][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][P][Cl][=C][Ring2][Ring1][#Branch2],N#Cc1cc(Cl)cc(Oc2cc(OCc3[nH]nc4ccccc34)ccc2Cl)c1,8.87,WHCLIFOVZDANCU-UHFFFAOYSA-N,,,CHEMBL402823,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO,8.87,DAAUVSVERFXBSX-UHFFFAOYSA-N,,,,CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO,
+[C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][Ring1][=N][N][C][Branch1][C][C][=O],COC(C(O)CO)C1OC(C(=O)[O-])=CC(NC(N)=[NH2+])C1NC(C)=O,8.88,QNRRHYPPQFELSF-UHFFFAOYSA-N,,,,COC(C(O)CO)C1OC(C(=O)[O-])=CC(NC(N)=[NH2+])C1NC(C)=O,
+[C][O][C][C][C][N][C][C][Branch1][C][NH3+1][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][=Ring1][=Branch2][S][Ring1][=C][=Branch1][C][=O][=O],COCCCN1CC([NH3+])c2cc(S(N)(=O)=O)sc2S1(=O)=O,8.89,MVBJPOIMDXIBKC-UHFFFAOYSA-O,,,,COCCCN1CC([NH3+])c2cc(S(N)(=O)=O)sc2S1(=O)=O,
+[C][C][Branch1][C][C][C][Branch2][Branch2][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(C)C(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-],8.89,BZVJFWOOEDTWLB-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-],
+[O][=C][NH1][C][=N][C][C][Branch1][S][C][NH1+1][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][Ring1][Branch2][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],O=c1[nH]cnc2c(C[NH+]3CC(O)C(CO)C3)c[nH]c12,8.89,AFNHHLILYQEHKK-UHFFFAOYSA-O,,,,O=c1[nH]cnc2c(C[NH+]3CC(O)C(CO)C3)c[nH]c12,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][O],NC(=[NH2+])c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1,8.89,VXONTEUOQXFJJS-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1,
+[O][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Ring2][Ring2][C],O=C1COc2ccc(Cl)cc2CNC(=O)C2CCCN2C(=O)C(C2CCCCC2)NC(=O)CCN1,8.89,CNGULIMOMYJRBP-UHFFFAOYSA-N,,,,O=C1COc2ccc(Cl)cc2CNC(=O)C2CCCN2C(=O)C(C2CCCCC2)NC(=O)CCN1,
+[C][C][Branch2][Ring2][O][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1],CC(COc1ccc(C2Oc3ccc(O)cc3SC2c2ccc(O)cc2)cc1)[NH+]1CCCC1,8.89,UZOOIPXOYYJULJ-UHFFFAOYSA-O,,,,CC(COc1ccc(C2Oc3ccc(O)cc3SC2c2ccc(O)cc2)cc1)[NH+]1CCCC1,
+[C][C][Branch1][C][C][C][Branch2][Branch1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O-1],CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)[O-],8.89,HJFONKSERLWIGE-UHFFFAOYSA-M,,,,CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)[O-],
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C=O)CC(=O)[O-])C(C)C,8.89,UMBVAPCONCILTL-UHFFFAOYSA-K,,,,CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C=O)CC(=O)[O-])C(C)C,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,8.89,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][B][Branch1][C][O][O][C][Branch1][C][C][C],CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(B(O)O)C(C)C,8.89,DMGVQXSXPTUNND-UHFFFAOYSA-O,,,,CC([NH3+])C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(B(O)O)C(C)C,
+[O][=S][=Branch1][C][=O][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][C][Ring1][#Branch1],O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]CC2,8.89,UVSIFVBCHJEYJP-UHFFFAOYSA-O,,,,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]CC2,
+[O][=C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][F][C][C][NH2+1][C][Ring1][Branch2],O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1F)CC[NH2+]C2,8.89,BJOZEZZETKKCMQ-UHFFFAOYSA-O,,,,O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1F)CC[NH2+]C2,
+[C][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Ring1][#Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Ring1][S],C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,8.89,HKSZLNNOFSGOKW-UHFFFAOYSA-O,,,,C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,8.89,YMARZQAQMVYCKC-UHFFFAOYSA-N,,,CHEMBL195725,,
+[C][NH2+1][C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][O][C][Branch1][C][O][Branch1][#Branch2][C][C][C][N][C][Branch1][C][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1],C[NH2+]CC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCNC(C)=O)c2cccc(Cl)c2)C1,8.89,PPGUIDOUTGLYCO-UHFFFAOYSA-O,,,,C[NH2+]CC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCNC(C)=O)c2cccc(Cl)c2)C1,
+[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][C][Ring1][Branch1],Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1,8.89,WMXJYEDCJIDCNY-UHFFFAOYSA-N,,,CHEMBL1800911,,330013.0
+[C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][=N][N][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][P][Ring1][#Branch1][C][=C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],CCOc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1,8.89,DLMBMHOJKBPKLK-UHFFFAOYSA-O,,,,CCOc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1,
+[Br][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][C][=N][Ring1][=N],Brc1ccc(N2CCC[NH2+]CC2)cn1,8.89,JRNYLCIPPWHNEJ-UHFFFAOYSA-O,,,,Brc1ccc(N2CCC[NH2+]CC2)cn1,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][P][C][O][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch2][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][N][=C][Ring2][Ring2][C][O][C],COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)[O-])CC3)c3cccn3-c3ccc(Cl)cc32)c1OC,8.89,MSSQOQPKGAMUSY-UHFFFAOYSA-M,,,,COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)[O-])CC3)c3cccn3-c3ccc(Cl)cc32)c1OC,
+[C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][Ring2][Ring1][Ring2][=N][C][Branch1][C][N][=N][Ring1][#Branch1],Cc1cc(C)c2cc1C(=O)NCCCOc1cccc(c1)Sc1cc-2nc(N)n1,8.89,HDKDXSZAJVZYLD-UHFFFAOYSA-N,,,CHEMBL1939374,,342319.0
+[O][=C][Branch2][Ring1][N][N][C][C][C][C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring1][S][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],O=C(NC1CCC(Oc2ccc(C(=O)[O-])cc2)CC1)NC12CC3CC(CC(C3)C1)C2,8.89,KNBWKJBQDAQARU-UHFFFAOYSA-M,,,,O=C(NC1CCC(Oc2ccc(C(=O)[O-])cc2)CC1)NC12CC3CC(CC(C3)C1)C2,
+[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1],Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,8.89,PHXJVRSECIGDHY-UHFFFAOYSA-P,,,,Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,
+[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][=Branch1][NH2+1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],Cc1ccc(Cl)c2c1NC(=O)C2[NH2+]NC(=O)C(C)c1ccc(O)cc1,8.89,QYEVTRORXICGHU-UHFFFAOYSA-O,,,,Cc1ccc(Cl)c2c1NC(=O)C2[NH2+]NC(=O)C(C)c1ccc(O)cc1,
+[C][C][O][C][=C][C][=Branch1][#Branch1][=C][N][=C][Ring1][=Branch1][N][C][C][=Branch1][O][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][=N],CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,8.89,IIXWYSCJSQVBQM-UHFFFAOYSA-N,,,CHEMBL4303155,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][B][Branch1][C][O][O][=C][Ring1][#C],O=C([O-])c1cccc(CS(=O)(=O)NCB(O)O)c1,8.89,AHCSCYIPIIBZTG-UHFFFAOYSA-M,,,,O=C([O-])c1cccc(CS(=O)(=O)NCB(O)O)c1,
+[C][C][O][C][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][C][NH2+1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][NH1+1][Ring2][Ring2][Branch1][C][Ring2][Ring2][Branch2],CCOC1CC2CN(C(=O)C(NC(=O)C(C)[NH2+]C)C3CCC(F)(F)CC3)C(C(=O)NC3CCOc4ccccc43)C[NH+]2C1,8.89,WQLHYSFOEZZZDD-UHFFFAOYSA-P,,,,CCOC1CC2CN(C(=O)C(NC(=O)C(C)[NH2+]C)C3CCC(F)(F)CC3)C(C(=O)NC3CCOc4ccccc43)C[NH+]2C1,
+[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][Ring1][=Branch1][=C][C][C][=C][C][=C][C][=Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][C][NH3+1][C][Ring1][=C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][Ring1][=Branch2],CC(C)CC1NC(=O)c2c1c1c3ccccc3n(CCCC[NH3+])c1c1[nH]c3ccccc3c21,8.89,FWZZUGGLUGKMPL-UHFFFAOYSA-O,,,,CC(C)CC1NC(=O)c2c1c1c3ccccc3n(CCCC[NH3+])c1c1[nH]c3ccccc3c21,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1],NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],8.89,ODKSFYDXXFIFQN-UHFFFAOYSA-O,5231987.0,This molecule is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine.,,NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],
+[C][NH1+1][C][C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][N][=C][NH1][C][=C][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][O][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O],C[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1,8.89,PVRJSOWSQUNARV-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)CC1,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][=Ring1][=Branch2][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O][=C][Ring2][Ring1][N],COc1cccc(N2C(C[NH+]3CCOCC3)Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1,8.9,BSVJBRQZQBOSHN-UHFFFAOYSA-O,,,,COc1cccc(N2C(C[NH+]3CCOCC3)Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1,
+[C][C][Branch2][Ring1][Ring2][NH2+1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)N1CC=CC1C(=O)[O-],8.9,JYWIJUIQYBRHSE-UHFFFAOYSA-M,,,,CC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)N1CC=CC1C(=O)[O-],
+[C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][O][C][C][C][Ring1][#C][Ring2][Ring1][Ring1][C][C],C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,8.91,WWYNJERNGUHSAO-UHFFFAOYSA-N,4542.0,"This molecule is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-oxo-Delta(4) steroid.",CHEMBL3184827,,
+[C][C][C][N][C][=Branch1][C][=O][C][NH2+1][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1],CCCNC(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1,8.91,YEOMROVWVBLQCS-UHFFFAOYSA-P,,,,CCCNC(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1,
+[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][N][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O],CC(c1ccccc1)N(C)C(=O)CC(Cc1csc(N)n1)C(=O)NC(CC1CCCCC1)C(O)C1CC(C)(C)N(C)C1=O,8.92,AXMMTZSNHXCXAS-UHFFFAOYSA-N,23585814.0,"cid is 23585814,compound_name is (2R)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(1S,2S)-3-cyclohexyl-1-hydroxy-1-[(3S)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]propan-2-yl]-N'-methyl-N'-[(1S)-1-phenylethyl]butanediamide,cid_paras is 23585814,Molecular_Weight is 611.8,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 12,Exact_Mass is 611.35052623,Monoisotopic_Mass is 611.35052623,Topological_Polar_Surface_Area is 157,""Unit"":""Ų"",Heavy_Atom_Count is 43,Formal_Charge is 0,Complexity is 954.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(c1ccccc1)N(C)C(=O)CC(Cc1csc(N)n1)C(=O)NC(CC1CCCCC1)C(O)C1CC(C)(C)N(C)C1=O,
+[C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][#C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][O][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch2][Ring1][Ring2][O][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C],CNC(=O)C(NC(=O)C(OCc1ccc(-c2ccsc2)cc1)C(O)C(O)C(OCc1ccc(-c2ccsc2)cc1)C(=O)NC(C(=O)NC)C(C)C)C(C)C,8.92,AJZAPEZJWWQJHC-UHFFFAOYSA-N,10462937.0,"cid is 10462937,compound_name is (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis[(4-thiophen-3-ylphenyl)methoxy]hexanediamide,cid_paras is 10462937,Molecular_Weight is 779.0,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 10,Rotatable_Bond_Count is 19,Exact_Mass is 778.30700691,Monoisotopic_Mass is 778.30700691,Topological_Polar_Surface_Area is 232,""Unit"":""Ų"",Heavy_Atom_Count is 54,Formal_Charge is 0,Complexity is 1110,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 6,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CNC(=O)C(NC(=O)C(OCc1ccc(-c2ccsc2)cc1)C(O)C(O)C(OCc1ccc(-c2ccsc2)cc1)C(=O)NC(C(=O)NC)C(C)C)C(C)C,
+[C][O][C][C][Branch1][S][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][Ring1][=Branch1][C][Branch1][C][O][C][Branch2][Branch1][Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][Cl][O][C][Ring2][Ring2][=N][Branch1][C][C][C],COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C,8.92,FJAQNRBDVKIIKK-UHFFFAOYSA-N,54677920.0,This molecule is a natural product found in Streptomyces albidoflavus and Streptomyces hygroscopicus with data available.,CHEMBL1172192,,224537.0
+[C][N][C][=N][C][=C][Ring1][Branch1][C][C][Branch1][#C][NH2+1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][#N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C],Cn1cncc1CC([NH2+]Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1,8.92,ADDOXKIOPBTSEG-UHFFFAOYSA-O,,,,Cn1cncc1CC([NH2+]Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1,
+[C][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][O][=O],CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,8.92,WOXKDUGGOYFFRN-UHFFFAOYSA-N,4687521.0,This molecule is a member of beta-carbolines.,CHEMBL1671905,,319666.0
+[O][=C][Branch2][Ring1][P][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][NH1][Ring1][S][N][C][C][C][Ring1][Ring1],O=C(Nc1c[nH]nc1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)NC1CC1,8.92,LOLPPWBBNUVNQZ-UHFFFAOYSA-O,,,,O=C(Nc1c[nH]nc1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)NC1CC1,
+[C][C][C][Branch1][Ring1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][N][O],CCC(CC)C(NC(C)=O)C1C(NC(N)=[NH2+])CC(C(=O)[O-])C1O,8.92,XRQDFNLINLXZLB-UHFFFAOYSA-N,3465281.0,"cid is 3465281,compound_name is (1S,2S,3R,4R)-3-((S)-1-Acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid,cid_paras is 3465281,Molecular_Weight is 328.41,XLogP3 is 0,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 328.21105539,Monoisotopic_Mass is 328.21105539,Topological_Polar_Surface_Area is 151,""Unit"":""Ų"",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 460,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL455019,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],Cc1ccccc1CNC(=O)C(Cc1ccncc1)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C(=O)c1c[nH]c2ccccc12,8.92,GXQREPYVKBZJGC-UHFFFAOYSA-N,,,,Cc1ccccc1CNC(=O)C(Cc1ccncc1)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C(=O)c1c[nH]c2ccccc12,
+[O][=S][=Branch1][C][=O][Branch1][Branch2][N][C][B][Branch1][C][O][O][C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][O],O=S(=O)(NCB(O)O)c1ccc(-c2nnn[nH]2)cc1,8.92,SHNAIZGISNDQJQ-UHFFFAOYSA-N,,,CHEMBL3613795,,
+[N][#C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][Ring1][N][C][Ring2][Ring1][C],N#CCC(=O)N1CCCC(n2cnc3cnc4[nH]ccc4c32)C1,8.92,XTKGOBBIBUQFHY-UHFFFAOYSA-N,,,,N#CCC(=O)N1CCCC(n2cnc3cnc4[nH]ccc4c32)C1,
+[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch2][Branch1][#Branch1][N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2][C][=C][Ring1][P][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2],CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(C[NH+]4CCC(C(C)(C)O)CC4)cc32)CC1,8.92,WSTUJEXAPHIEIM-UHFFFAOYSA-O,,,,CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(C[NH+]4CCC(C(C)(C)O)CC4)cc32)CC1,
+[C][C][=C][N][Branch2][Branch1][Ring1][C][C][C][C][NH1+1][Branch2][Ring2][#Branch1][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][N][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring1][=O],Cc1cn(C2CCC[NH+](C(CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,8.92,DUMBOKZAFBZKLT-UHFFFAOYSA-N,,,,Cc1cn(C2CCC[NH+](C(CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,
+[C][O][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][O][C][C][C][Ring1][Branch1][C][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring2][Branch2],COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1,8.92,QWMNYFXRFHGYGS-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1,
+[C][C][C][Branch1][Ring1][NH2+1][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][NH1+1][Ring1][Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1],CCC([NH2+]C)C(=O)NC(C(=O)N1CC2CCC[NH+]2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1,8.92,MPXBKLQSQUXEDB-UHFFFAOYSA-P,,,,CCC([NH2+]C)C(=O)NC(C(=O)N1CC2CCC[NH+]2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1,
+[C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][=N][N][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][P][Ring1][#Branch1][C][=C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],CCOc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1,8.92,DLMBMHOJKBPKLK-UHFFFAOYSA-O,,,,CCOc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1,
+[C][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],8.92,NZGTVSAWSJKODP-UHFFFAOYSA-M,,,,CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1],NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(C[NH+]1CCOCC1)C2,8.939999999999998,UZIPZGZUAQSEQA-UHFFFAOYSA-O,,,,NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(C[NH+]1CCOCC1)C2,
+[C][C][=C][C][Branch2][Ring1][Ring2][C][=N][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][C][=N][Ring2][Ring1][Ring2],Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)n1,8.939999999999998,SORFNYWLKDSNNF-UHFFFAOYSA-N,,,CHEMBL2024115,,351090.0
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][NH2+1][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1],CN(C)C(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1,8.939999999999998,UBUHFANKPRTXGI-UHFFFAOYSA-P,,,,CN(C)C(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1,
+[C][C][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2],CCCCCCC(C(C)O)n1cnc2c(N)ncnc21,8.949999999999998,IOSAAWHGJUZBOG-UHFFFAOYSA-N,3206.0,"CID is 3206,compound_name is 9-(2-Hydroxy-3-nonyl)adenine,cid_paras is 3206,Molecular_Weight is 277.37,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 277.19026037,Monoisotopic_Mass is 277.19026037,Topological_Polar_Surface_Area is 89.8,""Unit"":""Ų"",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 291.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL13792,,
+[C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][C][Branch1][C][O][C][Branch1][C][O][C][O],CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO,8.949999999999998,DAAUVSVERFXBSX-UHFFFAOYSA-N,,,,CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO,
+[C][NH2+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][Branch1][C][O][C][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring1][N],C[NH2+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nc2ccc(C(=O)[O-])cc2s1,8.96,UQSSDGBTOFYFKD-UHFFFAOYSA-O,,,,C[NH2+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nc2ccc(C(=O)[O-])cc2s1,
+[C][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],CC(CS)C(=O)N1CCCC1C(=O)[O-],8.96,FAKRSMQSSFJEIM-UHFFFAOYSA-M,,,,CC(CS)C(=O)N1CCCC1C(=O)[O-],
+[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][Branch1][#C][NH2+1][C][C][C][=C][N][=C][N][Ring1][Branch1][C][Ring2][Ring1][O][C][Ring1][=C][=O],N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC([NH2+]CCc3cncn3C2)C1=O,8.96,OBXLXUGOZZWQOW-UHFFFAOYSA-O,,,,N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC([NH2+]CCc3cncn3C2)C1=O,
+[C][C][C][C][NH1+1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O-1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],CCCC[NH+](CCC1CCCCC1)Cc1ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c2ccccc2C)c1,8.96,GAQHYZNOMLXSEA-UHFFFAOYSA-N,3378333.0,"cid is 3378333,compound_name is 2-[[4-[[Butyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid,cid_paras is 3378333,Molecular_Weight is 538.8,XLogP3 is 5.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 15,Exact_Mass is 538.32291451,Monoisotopic_Mass is 538.32291451,Topological_Polar_Surface_Area is 94.9,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 698,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCC[NH+](CCC1CCCCC1)Cc1ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c2ccccc2C)c1,
+[O][=C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][N][Ring1][P][C][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],O=C1CN(S(=O)(=O)C=Cc2ccc(Cl)s2)CCN1Cc1cc2cnccc2[nH]1,8.96,PLWVUIRWJVKSSD-UHFFFAOYSA-N,,,,O=C1CN(S(=O)(=O)C=Cc2ccc(Cl)s2)CCN1Cc1cc2cnccc2[nH]1,
+[I][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1],Ic1cccc(CNc2c3c(nc4ccccc24)CCCC3)c1,8.96,ZUCWQTWGZGIYPV-UHFFFAOYSA-N,,,,Ic1cccc(CNc2c3c(nc4ccccc24)CCCC3)c1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C,8.96,BJOCXJJVELLFKM-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][N][C][Ring1][=Branch1][=O],Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,8.96,KJHKTHWMRKYKJE-UHFFFAOYSA-N,,,,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][N],NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1,8.96,PZVGOWIIHCUHAO-UHFFFAOYSA-N,,,CHEMBL360356,,
+[N][#C][C][=C][NH1][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2],N#Cc1c[nH]c(C(=O)Nc2ccc(C3CC[NH2+]CC3)cc2C2=CCCCC2)n1,8.96,XPCQXAQALLRVJQ-UHFFFAOYSA-O,,,,N#Cc1c[nH]c(C(=O)Nc2ccc(C3CC[NH2+]CC3)cc2C2=CCCCC2)n1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch2],NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1,8.96,UNQYCDLUSWEEGH-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1,
+[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=N][Ring2][Ring1][=Branch1][C][=N][C][Ring2][Ring1][=N][=N][Ring2][Ring2][C],Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)[O-])ccc43)cnc2n1,8.96,ORMJWSHZQMNLEH-UHFFFAOYSA-M,,,,Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)[O-])ccc43)cnc2n1,
+[C][O][C][=C][C][Branch2][Ring2][O][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][S][O][C][C][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][P][Cl],COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CC[NH+](C)CC4)c(OC)cc23)c(Cl)cc1Cl,8.96,UBPYILGKFZZVDX-UHFFFAOYSA-P,,,,COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CC[NH+](C)CC4)c(OC)cc23)c(Cl)cc1Cl,
+[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][N][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][P][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][C],COc1ccc(-c2nn(CC3CC[NH2+]CC3)c3ncnc(N)c23)cc1C,8.96,MQULVMDBNSSIMR-UHFFFAOYSA-O,,,,COc1ccc(-c2nn(CC3CC[NH2+]CC3)c3ncnc(N)c23)cc1C,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][Branch1][O][C][=C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][C][Ring1][=N][=C][Ring1][P],CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1,8.96,RITAVMQDGBJQJZ-UHFFFAOYSA-N,6450551.0,"This molecule is an oral tyrosine kinase inhibitor selective for vascular endothelial growth factor (VEGF) receptors -1, -2 and -3 that is used in the therapy of advanced renal cell carcinoma. This molecule therapy is commonly associated with transient elevations in serum aminotransferase that are generally mild and asymptomatic. This molecule has yet to be linked to instances of clinically apparent acute liver injury.",CHEMBL1988437,,347201.0
+[N][C][=C][C][=Branch1][#C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][C][=C][Branch1][Ring2][C][C][O][C][C][Ring2][Ring1][Ring1][C][Ring1][=Branch2],Nc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCO)CC2C1,8.96,GAOPELPOAHCRBF-UHFFFAOYSA-N,,,,Nc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCO)CC2C1,
+[N][#C][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][C][=C][Branch1][C][O][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][#C][N][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O],N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4ccc(F)cc4)c3n2)cc1,8.96,GVDYBVYAFKPQRT-UHFFFAOYSA-N,,,CHEMBL2387467,,386840.0
+[C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][O][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C],CNC(=O)C(F)(F)C(O)(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C,9.0,MCIRWALUVUIXMI-UHFFFAOYSA-N,,,,CNC(=O)C(F)(F)C(O)(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][C][C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O],NC(=[NH2+])NCCCC(CO)NC(=O)CN1CCCC(NS(=O)(=O)Cc2ccccc2)C1=O,9.0,XDKIPFSFKKBMSP-UHFFFAOYSA-O,,,,NC(=[NH2+])NCCCC(CO)NC(=O)CN1CCCC(NS(=O)(=O)Cc2ccccc2)C1=O,
+[C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,9.0,RJKFOVLPORLFTN-UHFFFAOYSA-N,4920.0,This molecule is a corticosteroid hormone.,CHEMBL125608,,
+[C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Ring1][#C][Ring2][Ring1][Ring1][C],CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,9.0,CCCIJQPRIXGQOE-UHFFFAOYSA-N,,,CHEMBL1713571,,
+[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch2],Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1,9.0,ZZCHHVUQYRMYLW-UHFFFAOYSA-M,,,,Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][#C][N][C][=Branch1][C][=O][C][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)[O-],9.0,BTXUFDKXWXJEKL-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)[O-],
+[C][O][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C],COC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)C)C(C)C,9.0,IHMGBVMHXUDKSQ-UHFFFAOYSA-O,,,,COC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)[NH3+])C(C)C)C(C)C,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1],CCC(C)C(NC(=O)C(C(C)C)C(O)C(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1,9.0,ZTKCGLWIXHAITR-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(C(C)C)C(O)C(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1,
+[C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][#C][O][C][C][C][NH2+1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N][Ring2][Ring1][C],Cc1c(C(=O)c2nccn2C)oc2cccc(OCCC[NH2+]Cc3cccnc3)c12,9.0,VZBQJKIOAOUYJL-UHFFFAOYSA-O,,,,Cc1c(C(=O)c2nccn2C)oc2cccc(OCCC[NH2+]Cc3cccnc3)c12,
+[NH3+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][O][C][Branch1][C][O][C][O][C][Branch1][Branch1][C][Ring1][=Branch1][O][NH1+1][Ring1][O][O],[NH3+]C(Cc1ccc(O)cc1)C(=O)NC(C(=O)[O-])C1C(O)C2(O)COC(C2O)[NH+]1O,9.0,JOBDOAKLPNMGKV-UHFFFAOYSA-O,,,,[NH3+]C(Cc1ccc(O)cc1)C(=O)NC(C(=O)[O-])C1C(O)C2(O)COC(C2O)[NH+]1O,
+[C][S][C][C][NH2+1][C][Branch1][P][C][=C][NH1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][O][C][Ring1][S][O],CSCC1[NH2+]C(c2c[nH]c3c(N)ncnc23)C(O)C1O,9.0,PLIGEAXYYNDCDB-UHFFFAOYSA-O,,,,CSCC1[NH2+]C(c2c[nH]c3c(N)ncnc23)C(O)C1O,
+[C][C][C][Branch1][C][C][C][Branch2][=Branch2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][#Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(C)CC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],9.0,YIUDUYVFHCBVOJ-UHFFFAOYSA-K,,,,CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C([NH3+])CCC(=O)[O-])C(C)CC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)[O-],
+[C][NH1+1][C][C][NH1+1][Branch2][Ring2][=C][C][C][=C][S][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch2][Cl][C][C][Ring2][Ring1][P],C[NH+]1CC[NH+](Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1,9.0,FIZKTFMGWNHPMZ-UHFFFAOYSA-P,,,,C[NH+]1CC[NH+](Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1,
+[C][C][=C][C][=N][C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][N][=C][Branch2][Ring1][C][N][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=C][F],Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F,9.0,WOYBPRBUPLYTPY-UHFFFAOYSA-N,,,CHEMBL143824,,86052.0
+[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],O=C(Cc1cccs1)NC(B(O)O)c1cccc(C(=O)[O-])c1,9.0,HQLQTGGLHBYZSA-UHFFFAOYSA-M,,,,O=C(Cc1cccs1)NC(B(O)O)c1cccc(C(=O)[O-])c1,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][N][C][Branch1][C][N][=NH2+1],CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CCCNC(N)=[NH2+],9.0,VGABNAQMXSGCOP-UHFFFAOYSA-O,,,,CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)CCCNC(N)=[NH2+],
+[C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch2][C][S][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][O],CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO,9.0,XFILPEOLDIKJHX-UHFFFAOYSA-N,,,CHEMBL3827321,,526330.0
+[C][C][C][C][NH1][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][Ring1][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][O][C][C][=N][N+1][=Ring2][Ring1][#C][Ring2][Ring1][O],CCCc1[nH]c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)n[n+]12,9.0,SECKRCOLJRRGGV-UHFFFAOYSA-P,,,,CCCc1[nH]c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)n[n+]12,
+[C][C][=C][C][N][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][=N][C][=C][Ring1][P][C],Cc1cc2nc(N)n(CCCCC(=O)[O-])c2cc1C,9.0,ONFQTORHROMJSV-UHFFFAOYSA-M,,,,Cc1cc2nc(N)n(CCCCC(=O)[O-])c2cc1C,
+[C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][S][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][O],CC(NC(=O)CNC(=O)C([NH3+])CS)C(=O)NC(CCCNC(N)=[NH2+])C(=O)O,9.0,YFZXULGKABSLSF-UHFFFAOYSA-P,,,,CC(NC(=O)CNC(=O)C([NH3+])CS)C(=O)NC(CCCNC(N)=[NH2+])C(=O)O,
+[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][S][NH1][Ring2][Ring1][Ring1],CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1,9.0,VNDWQCSOSCCWIP-UHFFFAOYSA-N,5494425.0,"This molecule is an organic heterotetracyclic compound that is 1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional tert-butyl and fluoro substituents at positions 2 and 9 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an organic heterotetracyclic compound and an organofluorine compound., This molecule is any agent that targets, binds to and inhibits the activity of one or more of the Janus kinase family of enzymes.",CHEMBL21156,,
+[C][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][Branch1][=Branch2][N][Branch1][C][C][C][C][O][C][=C][Ring1][=C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],CCc1c(C)[nH]c(=O)c(N(C)CCOC)c1Cc1cccc(C)c1,9.0,USWKTQVAABDFSY-UHFFFAOYSA-N,,,CHEMBL177275,,
+[C][#C][C][C][C][C][Branch1][Ring1][C][=N][N][Ring1][#Branch1][C][=Branch1][C][=O][C][NH2+1][C][Branch1][C][C][C][C][N][Branch1][S][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=N][Ring1][=Branch2][C][C][Ring1][S],C#CC1CCC(C=N)N1C(=O)C[NH2+]C1(C)CCN(c2cc(C(=O)[O-])ccn2)CC1,9.0,BYOZMGIOCWXOTF-UHFFFAOYSA-N,,,,C#CC1CCC(C=N)N1C(=O)C[NH2+]C1(C)CCN(c2cc(C(=O)[O-])ccn2)CC1,
+[N][C][=N][C][=N][C][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],Nc1ncnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,9.0,AMFDITJFBUXZQN-UHFFFAOYSA-O,21631686.0,"cid is 21631686,compound_name is (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol,cid_paras is 21631686,Molecular_Weight is 266.28,XLogP3 is -2.1,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 266.12531439,Monoisotopic_Mass is 266.12531439,Topological_Polar_Surface_Area is 145,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 1,Complexity is 334.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1ncnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,9.0,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],CC(CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12,9.0,APLJSSOXDWUNGV-UHFFFAOYSA-N,16750040.0,"cid is 16750040,compound_name is N-[(1r)-3-(4-Hydroxyphenyl)-1-Methylpropyl]-2-(2-Phenyl-1h-Indol-3-Yl)acetamide,cid_paras is 16750040,Molecular_Weight is 398.5,XLogP3 is 5.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 7,Exact_Mass is 398.199428076,Monoisotopic_Mass is 398.199428076,Topological_Polar_Surface_Area is 65.1,""Unit"":""Ų"",Heavy_Atom_Count is 30,Formal_Charge is 0,Complexity is 539,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL241301,,153114.0
+[C][C][Branch1][C][C][N][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][Ring2][Ring1][Ring2][=O],CC(C)N(CCNS(C)(=O)=O)C(=O)C(C)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O,9.0,MTIPCPPIOZUMIV-UHFFFAOYSA-N,9549260.0,"cid is 9549260,compound_name is (alphas,3S)-3-[[(6-chloro-2-naphthalenyl)sulfonyl]amino]-alpha-methyl-N-(1-methylethyl)-N-[2-[(methylsulfonyl)amino]ethyl]-2-oxo-1-pyrrolidineacetamide,cid_paras is 9549260,Molecular_Weight is 559.1,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 10,Exact_Mass is 558.1373548,Monoisotopic_Mass is 558.1373548,Topological_Polar_Surface_Area is 150,""Unit"":""Ų"",Heavy_Atom_Count is 36,Formal_Charge is 0,Complexity is 1010,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)N(CCNS(C)(=O)=O)C(=O)C(C)N1CCC(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O,
+[C][O][C][=C][C][=C][Branch2][=Branch1][Branch1][N][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=N][C][Branch2][Ring2][Ring2][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][S][O][C][C][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][S],COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCC[NH+]4CC[NH+](C)CC4)c(OC)c3)n2)c(OC)c1,9.0,VSJXTUFWPAOYLC-UHFFFAOYSA-P,,,,COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCC[NH+]4CC[NH+](C)CC4)c(OC)c3)n2)c(OC)c1,
+[NH3+1][C][C][C][O][NH3+1],[NH3+]CCCO[NH3+],9.0,QBWQFFCLQZPSJI-UHFFFAOYSA-O,,,,[NH3+]CCCO[NH3+],
+[C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][C][C][NH1+1][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=N][Ring1][=Branch1],Cc1ccc(C(=O)Nc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,9.0,OHHGYJBFPVJURR-UHFFFAOYSA-O,,,,Cc1ccc(C(=O)Nc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,
+[NH3+1][C][Branch2][Ring1][N][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][Branch1][C][F][Branch1][C][F][F],[NH3+]C(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F,9.0,MKRPIBSCGZAUCH-UHFFFAOYSA-O,,,,[NH3+]C(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F,
+[C][O][C][=C][C][=C][C][Branch2][Branch1][=Branch1][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][O][O][C][Branch1][C][C][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][N][Cl][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][=N][Ring1][O][=N][O][C][Ring2][Ring2][C][=C][Ring2][Ring2][=Branch1],COc1ccc2c(-c3c(C)n(Cc4cc(OC(C)C(=O)[O-])ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1,9.0,SCDKVHCGNOYKFK-UHFFFAOYSA-M,,,,COc1ccc2c(-c3c(C)n(Cc4cc(OC(C)C(=O)[O-])ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1,
+[NH3+1][C][C][C][C][=C][C][C][Branch1][N][C][=C][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch1][=C][NH1][C][=Branch1][C][=O][C][=Ring1][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][Ring2][Ring1][O][Ring1][O],[NH3+]CCCc1cc2c(C3=CC(=O)CC=C3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12,9.0,PMJMKBPKEISCNO-UHFFFAOYSA-O,,,,[NH3+]CCCc1cc2c(C3=CC(=O)CC=C3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12,
+[C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Branch1][Ring1][C][N][Branch2][Ring1][#C][C][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring2][Ring2],COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1,9.0,BRIVIXLMMUIBJY-UHFFFAOYSA-N,,,CHEMBL232104,,145990.0
+[C][NH1+1][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][C][C][=C][C][=C][N][=C][Branch1][Ring1][C][=N][N][=C][Ring1][Branch2][N][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][=C],C[NH+]1CCN(c2ccc(Cc3cc4cnc(C=N)nc4n3C3CCCCC3)cc2)CC1,9.0,MOTMJEJHLVSOAV-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2ccc(Cc3cc4cnc(C=N)nc4n3C3CCCCC3)cc2)CC1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][B][Branch1][C][O][O][=C][Ring2][Ring1][Ring1],O=C([O-])C=Cc1cccc(C(NC(=O)Cc2cccs2)B(O)O)c1,9.0,ZDYRJUZJSKGVDJ-UHFFFAOYSA-M,,,,O=C([O-])C=Cc1cccc(C(NC(=O)Cc2cccs2)B(O)O)c1,
+[C][C][#C][C][N][C][Branch1][N][N][C][C][C][C][Branch1][C][NH3+1][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C],CC#CCn1c(N2CCCC([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,9.0,LTXREWYXXSTFRX-UHFFFAOYSA-O,140777479.0,"cid is 140777479,compound_name is [1-[7-But-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]azanium,cid_paras is 140777479,Molecular_Weight is 473.5,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 473.2413472,Monoisotopic_Mass is 473.2413472,Topological_Polar_Surface_Area is 115,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 1.0,Complexity is 885.0,Isotope_Atom_Count is 0.0,Defined_Atom_Stereocenter_Count is 0.0,Undefined_Atom_Stereocenter_Count is 1.0,Defined_Bond_Stereocenter_Count is 0.0,Undefined_Bond_Stereocenter_Count is 0.0,Covalently_Bonded_Unit_Count is 1.0,Compound_Is_Canonicalized is Yes",,CC#CCn1c(N2CCCC([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,
+[C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1,9.0,LDXLQEXLXZCYSR-UHFFFAOYSA-N,,,CHEMBL478409,,
+[C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch2][Ring2][#C][C][=N][N][Branch2][Ring1][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][N][Ring1][#Branch1][C][=C][Ring2][Ring2][C][S][Ring2][Ring2][Branch1],CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CC[N+](C)CC4)c4ncnc(N)c34)cc2s1,9.0,RHUXLLCHYCEVSR-UHFFFAOYSA-N,,,,CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CC[N+](C)CC4)c4ncnc(N)c34)cc2s1,
+[C][C][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][P][=O][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2][NH1+1][Branch1][C][C][C],CC(c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1)[NH+](C)C,9.0,AFDHTIFDRFSZDA-UHFFFAOYSA-O,,,,CC(c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1)[NH+](C)C,
+[C][C][Branch2][Ring1][#C][O][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][=C][N][=C][Ring1][P][N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,9.0,KTEIFNKAUNYNJU-UHFFFAOYSA-O,,,,CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,
+[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N],CCOc1ccc2nc(S(N)(=O)=O)sc2c1,9.0,OUZWUKMCLIBBOG-UHFFFAOYSA-N,3295.0,"This molecule is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, a diuretic and an antiglaucoma drug. It is a member of benzothiazoles and a sulfonamide., This molecule is a sulfonamide used as diuretic and in glaucoma. It inhibits carbonic anhydrase activity in proximal renal tubules to decrease reabsorption of water, sodium, potassium, bicarbonate. Its pharmacological activity thus confers the risk for hypokalemia., This molecule is a sulfonamide and carbonic anhydrase (CA) inhibitor with diuretic and anti-glaucoma activity. In the eye, ethoxzolamide inhibits CA, thereby decreasing the secretion of aqueous humor. This may relieve intraocular pressure. Also, this agent prevents reabsorption of bicarbonate and sodium in the proximal convoluted tubule thereby producing a mild diuresis.",CHEMBL18,,
+[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N],CCOc1ccc2nc(S(N)(=O)=O)sc2c1,9.0,OUZWUKMCLIBBOG-UHFFFAOYSA-N,3295.0,"This molecule is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, a diuretic and an antiglaucoma drug. It is a member of benzothiazoles and a sulfonamide., This molecule is a sulfonamide used as diuretic and in glaucoma. It inhibits carbonic anhydrase activity in proximal renal tubules to decrease reabsorption of water, sodium, potassium, bicarbonate. Its pharmacological activity thus confers the risk for hypokalemia., This molecule is a sulfonamide and carbonic anhydrase (CA) inhibitor with diuretic and anti-glaucoma activity. In the eye, ethoxzolamide inhibits CA, thereby decreasing the secretion of aqueous humor. This may relieve intraocular pressure. Also, this agent prevents reabsorption of bicarbonate and sodium in the proximal convoluted tubule thereby producing a mild diuresis.",CHEMBL18,,
+[C][C][C][Branch1][C][C][C][Branch2][Branch2][#Branch2][N][C][=Branch1][C][=O][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][O-1],CCC(C)C(NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCC[NH3+])C(=O)[O-],9.0,PZJOKAFPZVCZBJ-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCC[NH3+])C(=O)[O-],
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][S][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch2],NS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1,9.0,SZLMFNKKFJUHKQ-UHFFFAOYSA-N,,,CHEMBL1079267,,
+[C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],COc1ccc(Cc2ccc(NC(N)=O)cc2)c(F)c1-c1cccc([N+](=O)[O-])c1,9.0,ANIKIUAKBPWSRA-UHFFFAOYSA-N,,,CHEMBL1229663,,
+[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][#C][=C][C][C][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][S][C],COc1c(C)cc(C(=CCCCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc1C(=O)SC,9.0,OIXOQSQILWVOGS-UHFFFAOYSA-N,,,,COc1c(C)cc(C(=CCCCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc1C(=O)SC,
+[C][O][C][C][=C][C][Branch1][C][C][C][O][C][Branch1][C][O][Branch2][Ring1][#C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][#Branch2][O][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Ring2][Ring1][=N][C],COC1C=CC(C)C2OC(O)(C(C)C(=O)OC(c3ccccc3)CCCCC1OC)C(OC)C(O)C2C,9.0,WPMGNXPRKGXGBO-UHFFFAOYSA-N,4488322.0,This molecule is a natural product found in Sorangium cellulosum with data available.,,COC1C=CC(C)C2OC(O)(C(C)C(=O)OC(c3ccccc3)CCCCC1OC)C(OC)C(O)C2C,
+[C][NH1+1][Branch1][C][C][C][C][=N][C][=C][Branch2][Ring1][Branch1][S][C][=C][C][=C][Branch1][Branch2][C][=C][C][C][C][Ring1][Ring1][C][=C][Ring1][O][Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1],C[NH+](C)Cc1nc2c(sc3ccc(C=CC4CC4)cc32)c(=O)[nH]1,9.0,CPHAAKSWOQSYIW-UHFFFAOYSA-O,,,,C[NH+](C)Cc1nc2c(sc3ccc(C=CC4CC4)cc32)c(=O)[nH]1,
+[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],O=C1Nc2ccccc2-c2ccnc3[nH]cc(c23)C1c1ccc(O)cc1,9.0,LGIBDQRYOFBMTC-UHFFFAOYSA-N,,,CHEMBL584052,,202387.0
+[C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch1][=C][N][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S],Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1,9.0,ZBNZXTGUTAYRHI-UHFFFAOYSA-O,72199624.0,"This molecule is a tertiary ammonium ion that is the conjugate acid of dasatinib, resulting from the protonation of the piperazine tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a dasatinib (anhydrous).",,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1,
+[C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O],CCNC(=O)C1c2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O,9.0,QITRQXXSCAOQLZ-UHFFFAOYSA-N,11949632.0,"cid is 11949632,compound_name is 1H-Isoindole-1-carboxamide, 2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethyl-2,3-dihydro-, (1R),cid_paras is 11949632,Molecular_Weight is 360.8,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 360.0876847,Monoisotopic_Mass is 360.0876847,Topological_Polar_Surface_Area is 89.9,""Unit"":""Ų"",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 517,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL583865,,203395.0
+[NH3+1][C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],[NH3+]Cc1nc(NC2CCCCC2)nc(N2CC[NH2+]CC2)n1,9.0,LETQGXCBXMUHPI-UHFFFAOYSA-P,,,,[NH3+]Cc1nc(NC2CCCCC2)nc(N2CC[NH2+]CC2)n1,
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)NCCCC(NC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-],9.0,VJSIXUQLTJCRCS-UHFFFAOYSA-I,46926094.0,"This molecule is the structure is based on pmid:19138128. There is no evidence supporting the stereoconfiguration of the (R)-citryl group on N(2), so if you find evidence supporting it being (S) you are welcome to change the structure. It is a conjugate base of a staphyloferrin A.",,O=C([O-])CC(O)(CC(=O)NCCCC(NC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-],
+[O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CC(O)(CC(=O)NCCCC(NC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-],9.0,VJSIXUQLTJCRCS-UHFFFAOYSA-I,46926094.0,"This molecule is the structure is based on pmid:19138128. There is no evidence supporting the stereoconfiguration of the (R)-citryl group on N(2), so if you find evidence supporting it being (S) you are welcome to change the structure. It is a conjugate base of a staphyloferrin A.",,O=C([O-])CC(O)(CC(=O)NCCCC(NC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-],
+[O][=C][Ru+9][Branch1][S][C][=C][Ring1][Ring1][C][Ring1][Ring2][C][Ring1][Branch1][=C][Ring1][Branch1][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=Branch2][Ring1][C][=C][C][=C][C][=N+1][Ring2][Ring1][=Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][Ring1][=N][=O],O=C[Ru+9]12345(C6=C1C2C3=C64)n1c2ccc(O)cc2c2c3c(c4ccc[n+]5c4c21)C(=O)NC3=O,9.0,GWGIWSODTZQKOA-UHFFFAOYSA-M,,,,O=C[Ru+9]12345(C6=C1C2C3=C64)n1c2ccc(O)cc2c2c3c(c4ccc[n+]5c4c21)C(=O)NC3=O,
+[C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][C][C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][C][O][=C][Ring1][=C][O][C][Branch1][C][O][C][Ring2][Ring1][O][O],Cc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O,9.0,HPSAAEAALHAMSZ-UHFFFAOYSA-N,,,,Cc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O,
+[C][C][C][C][=C][C][Branch2][Ring2][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N+1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch2][=N][C][Branch1][Ring1][C][=N][=N][Ring2][Ring1][P],CCCc1cc(-c2cc(C(=O)N(CC[N+](C)C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C=N)n1,9.0,FJSOUPSOTGEBJJ-UHFFFAOYSA-N,,,,CCCc1cc(-c2cc(C(=O)N(CC[N+](C)C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C=N)n1,
+[N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][#Branch2][N][C][C][C][C][NH2+1][C][Ring1][=Branch1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][Ring2][Ring1][#Branch1][=Ring1][N],NC(=O)c1nnc(NC2CCC[NH2+]C2)c2cc(-c3ccc(Cl)cc3)sc12,9.0,OIVCIDIQAWPEAZ-UHFFFAOYSA-O,,,,NC(=O)c1nnc(NC2CCC[NH2+]C2)c2cc(-c3ccc(Cl)cc3)sc12,
+[NH3+1][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][C][Br][=C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=N][=Ring1][Branch2][C][C][Ring2][Ring1][Ring2],[NH3+]C1CCC(Nc2cc(Br)cc3cc(C(=O)[O-])oc23)CC1,9.0,BLBAWGODFTZAEY-UHFFFAOYSA-N,,,,[NH3+]C1CCC(Nc2cc(Br)cc3cc(C(=O)[O-])oc23)CC1,
+[C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][C][C][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][S][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring1],CNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12,9.0,FVVCSMCEMMLEGG-UHFFFAOYSA-N,,,CHEMBL1938654,,342065.0
+[C][C][=C][C][Branch2][Ring2][Ring1][S][C][C][S][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O][=N][C][=Ring1][S][C][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][O-1],Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)[O-],9.0,HWVNEWGKWRGSRK-UHFFFAOYSA-M,,,,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)[O-],
+[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][N][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][Branch1][C][C][=C][Ring1][=N][C][C][=C][Ring2][Ring1][#Branch1][F][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][Ring1][O][C],COc1cc2nccc(Oc3ccc(NC(=O)C4C(=O)N(c5ccccc5)[N+](C)=C4C)cc3F)c2cc1OC,9.0,UASAYZOHVPVRKL-UHFFFAOYSA-O,,,,COc1cc2nccc(Oc3ccc(NC(=O)C4C(=O)N(c5ccccc5)[N+](C)=C4C)cc3F)c2cc1OC,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][P][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch2][F][=C][C][=N][C][Ring2][Ring2][C][=C][Ring2][Ring2][=Branch1],COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1,9.0,OHLUERTUZNIQEE-UHFFFAOYSA-N,,,CHEMBL2032028,,352371.0
+[C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][C][=C][C][=N][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][Ring1][=N][Ring2][Ring1][#C],CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21,9.0,JCOILWGRHHMFON-UHFFFAOYSA-N,,,CHEMBL1945723,,343584.0
+[C][O][C][C][=C][Branch1][C][C][C][=N][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P][C][=Ring2][Ring1][=Branch1],COc1cc(C)c2nc3n[nH]c(C)c3c(C[NH+]3CCOCC3)c2c1,9.0,UBGXXNXAPLUDQK-UHFFFAOYSA-O,,,,COc1cc(C)c2nc3n[nH]c(C)c3c(C[NH+]3CCOCC3)c2c1,
+[C][S][C][C][C][Branch2][=Branch1][Ring1][NH2+1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1],CSCCC([NH2+]CC(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC[NH2+]1)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-],9.0,IEMKFXRGANYBNN-UHFFFAOYSA-O,,,,CSCCC([NH2+]CC(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC[NH2+]1)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-],
+[C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][N][=Ring1][S][=N][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],CC[NH+](CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,9.0,QYZOGCMHVIGURT-UHFFFAOYSA-O,27281672.0,"cid is 27281672,compound_name is ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]-(2-hydroxyethyl)azanium,cid_paras is 27281672,Molecular_Weight is 508.6,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 13,Exact_Mass is 508.24724104,Monoisotopic_Mass is 508.24724104,Topological_Polar_Surface_Area is 130,""Unit"":""Ų"",Heavy_Atom_Count is 37,Formal_Charge is 1,Complexity is 693.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC[NH+](CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,
+[C][O][C][C][O][C][=C][N][=C][C][=C][C][Branch2][Ring1][P][C][Branch1][C][C][N][N][=N][C][C][=C][N][Branch1][O][C][=C][C][Branch1][C][C][=N][S][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Ring1][S][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],COCCOc1cnc2ccc(C(C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1,9.0,ACDVIHRBYWUYPZ-UHFFFAOYSA-N,,,,COCCOc1cnc2ccc(C(C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1,
+[N][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][N],N=CC1(NC(=O)C2CCCCC2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1,9.0,IIBOPZIZKVIKDD-UHFFFAOYSA-N,,,,N=CC1(NC(=O)C2CCCCC2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1,
+[C][O][C][=N][C][=C][Branch2][Branch1][C][N][C][=N][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N+1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][=N][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring2][Ring1][P][F],COc1ncc(Nc2ncc(C(C)[N+]3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F,9.0,GPIHGEFVCLNWDU-UHFFFAOYSA-N,,,,COc1ncc(Nc2ncc(C(C)[N+]3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F,
+[C][C][C][NH1][C][=N][C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][=C][N][C][C][C][Branch1][C][NH3+1][C][Ring1][Ring2][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][#Branch1][Cl],CCc1[nH]c2nc(Oc3cncnc3)nc(N3CC4C([NH3+])C4C3)c2c1Cl,9.0,YZRGALHCPBRTES-UHFFFAOYSA-O,,,,CCc1[nH]c2nc(Oc3cncnc3)nc(N3CC4C([NH3+])C4C3)c2c1Cl,
+[C][C][C][NH1][C][=N][C][Branch2][Ring1][Ring1][S][C][=C][N][=C][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=C][Ring1][O][=N][C][Branch1][O][N][C][C][C][Branch1][C][NH3+1][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][C][=Ring2][Ring1][O][Cl],CCc1[nH]c2nc(Sc3cnc4ncc(=O)[nH]c4c3)nc(N3CCC([NH3+])C3)c2c1Cl,9.0,QARZTJJXVNQVNZ-UHFFFAOYSA-O,,,,CCc1[nH]c2nc(Sc3cnc4ncc(=O)[nH]c4c3)nc(N3CCC([NH3+])C3)c2c1Cl,
+[C][C][C][Branch1][Ring1][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Branch1],CCC(CC)(NC(=O)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1,9.0,BCIPILGGOSCOMC-UHFFFAOYSA-O,,,,CCC(CC)(NC(=O)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1,
+[C][C][C][Branch1][Ring1][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring2][Ring1][#Branch1],CCC(CC)(NC(=O)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1,9.0,RZKSQRIPRKWVBU-UHFFFAOYSA-O,,,,CCC(CC)(NC(=O)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1,
+[C][O][C][=C][C][=C][C][Branch2][Ring2][S][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][C][Ring1][=Branch2][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][S][Ring1][=N][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][#C],COc1cccc(N2CC3C(=O)N(C)C(=[NH2+])NC3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1,9.0,DHDYCYIAHXOSEU-UHFFFAOYSA-O,,,,COc1cccc(N2CC3C(=O)N(C)C(=[NH2+])NC3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2][C][Ring2][Ring1][O],COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CC[NH2+]CC3)cs1)C2,9.0,KLJVDMAOKMSBQX-UHFFFAOYSA-O,,,,COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CC[NH2+]CC3)cs1)C2,
+[O][=C][C][=C][C][Branch2][Ring1][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring2][=Branch1][Ring1][P],O=c1c2cc(CS(=O)(=O)NCc3ccccn3)ccc2ccc2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc12,9.0,GVFOWLBJJRVCFI-UHFFFAOYSA-O,,,,O=c1c2cc(CS(=O)(=O)NCc3ccccn3)ccc2ccc2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc12,
+[O][=C][Branch2][=Branch1][O][N][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][Branch2][Ring1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][N][Ring2][Ring1][C][C][Ring2][Ring2][#Branch2][=O][O][C][C][C][C][C][Ring1][Branch1],O=C(NC1CCCCCCCC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)N3CCc4ccccc4C3)CN2C1=O)OC1CCCC1,9.0,VQZYSHWAKCNHJX-UHFFFAOYSA-N,,,,O=C(NC1CCCCCCCC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)N3CCc4ccccc4C3)CN2C1=O)OC1CCCC1,
+[O][=C][Branch2][Branch1][=Branch1][N][C][=C][C][Branch2][Ring2][Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Branch1][=O][=C][C][=C][Ring2][Ring1][S][F][C][=C][C][=C][C][=C][Ring1][=Branch1],O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCC[NH+]4CCOCC4)cc2C3=O)ccc1F)c1ccccc1,9.0,OPUXVIDSMSFXIU-UHFFFAOYSA-O,,,,O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCC[NH+]4CCOCC4)cc2C3=O)ccc1F)c1ccccc1,
+[C][O][C][=C][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C],COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C,9.0,VQCSFAUVYAVXEJ-UHFFFAOYSA-N,,,CHEMBL2431456,,
+[C][O][C][=C][Branch2][Ring1][=N][C][=C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=Branch1][C][=O][O][Ring1][S][C][=C][Branch1][#Branch2][C][=C][C][C][=N][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C],COc1c(-c2cc3ccc(NS(C)(=O)=O)cc3c(=O)o2)cc(C2=CCC=NC2=O)cc1C(C)(C)C,9.0,RYDLJMYIKUZKGH-UHFFFAOYSA-N,,,,COc1c(-c2cc3ccc(NS(C)(=O)=O)cc3c(=O)o2)cc(C2=CCC=NC2=O)cc1C(C)(C)C,
+[O][=C][Branch2][Ring1][Branch1][N][C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][=N][C][Ring1][P],O=C(NC(CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1,9.0,QTZUMCMRRPENJM-UHFFFAOYSA-N,,,,O=C(NC(CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1,
+[C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][Ring1][=Branch2][=C][Ring1][=N][=C][N][=C][Ring2][Ring1][Ring1][O][C],COc1cc(-c2ccc3nc(NC(C)=O)sc3c2)cnc1OC,9.0,LDXCGIQCCYUSHC-UHFFFAOYSA-N,,,CHEMBL3356889,,432048.0
+[C][C][=C][N][Branch2][Branch1][Ring2][C][C][C][C][NH1+1][Branch2][Ring2][Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][F][C][Ring2][Ring1][=N][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring2][=O],Cc1cn(C2CCC[NH+](C(CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O,9.0,IYCZAWHAUDFBFO-UHFFFAOYSA-N,,,,Cc1cn(C2CCC[NH+](C(CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O,
+[C][C][=C][N][Branch2][Branch1][Ring2][C][C][C][C][NH1+1][Branch2][Ring2][Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][F][C][Ring2][Ring1][=N][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring2][=O],Cc1cn(C2CCC[NH+](C(CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O,9.0,IYCZAWHAUDFBFO-UHFFFAOYSA-N,,,,Cc1cn(C2CCC[NH+](C(CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O,
+[C][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][N][C][=C][C][=C][Ring1][N][Ring1][Branch1],CC1(F)CCCC1Nc1c(C(N)=O)cnn2cccc12,9.0,UPBRYBJZTWHUQK-UHFFFAOYSA-N,,,,CC1(F)CCCC1Nc1c(C(N)=O)cnn2cccc12,
+[C][C][C][O][C][C][Branch1][C][C][N+1][Ring1][#Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][P][=NH1+1][Ring2][Ring1][=Branch1],CC1COCC(C)[N+]1=C1CC(=O)N2CCC(C(F)(F)F)N(Cc3ccc(Cl)s3)C2=[NH+]1,9.0,ISAKZOIUMRVKQZ-UHFFFAOYSA-O,,,,CC1COCC(C)[N+]1=C1CC(=O)N2CCC(C(F)(F)F)N(Cc3ccc(Cl)s3)C2=[NH+]1,
+[O][=C][Branch2][Ring2][=C][N][C][C][=N][N][Branch2][Ring2][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Branch2][C][C][C][NH2+1][C][Ring1][Branch1][C][=Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CC[NH2+]C4)c3)c2)c1)Nc1ccccc1Cl,9.0,IMARJVJNXLXPIX-UHFFFAOYSA-O,,,,O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CC[NH2+]C4)c3)c2)c1)Nc1ccccc1Cl,
+[C][C][C][Branch1][C][C][C][Branch2][#Branch1][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C],CCC(C)C(NC(=O)C(CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C([NH3+])C(C)C)C(C)C)C(=O)NC(C(=O)[O-])C(C)C,9.0,BURQLNQHSQGPEJ-UHFFFAOYSA-N,,,,CCC(C)C(NC(=O)C(CC(O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C([NH3+])C(C)C)C(C)C)C(=O)NC(C(=O)[O-])C(C)C,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][NH2+1][C][C][=Branch1][C][=O][O-1][S][Ring2][Ring1][=N],NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])s1,9.01,WWADFOUMUCMPEO-UHFFFAOYSA-O,,,,NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])s1,
+[C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring1][#C][C][Branch1][C][C][C],CC(=O)NC(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2cccc(C(C)=O)c2)C(=O)O1)C(C)C,9.01,CZPLKLADANMGQQ-UHFFFAOYSA-N,16750079.0,"cid is 16750079,compound_name is N~2~-Acetyl-N-[(1s,3s,4s)-4-({[(5s)-3-(3-Acetylphenyl)-2-Oxo-1,3-Oxazolidin-5-Yl]carbonyl}amino)-1-Benzyl-3-Hydroxy-5-Phenylpentyl]-L-Valinamide,cid_paras is 16750079,Molecular_Weight is 656.8,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 15,Exact_Mass is 656.32099976,Monoisotopic_Mass is 656.32099976,Topological_Polar_Surface_Area is 154,""Unit"":""Ų"",Heavy_Atom_Count is 48,Formal_Charge is 0,Complexity is 1100,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 5,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(=O)NC(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2cccc(C(C)=O)c2)C(=O)O1)C(C)C,
+[O][C][Branch1][C][O][C][C][C][C][Branch1][C][I][C][Branch1][S][O][C][C][=C][Branch1][C][I][C][Branch1][C][O][C][C][Ring1][Branch2][C][Branch1][C][I][C][Ring1][P],OC(O)CC1CC(I)C(OC2C=C(I)C(O)CC2)C(I)C1,9.01,XBUYZZZUGREHQT-UHFFFAOYSA-N,,,,OC(O)CC1CC(I)C(OC2C=C(I)C(O)CC2)C(I)C1,
+[C][C][N][C][=Branch1][C][=O][C][NH2+1][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1],CCNC(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1,9.01,HLAUGXKHYADQDF-UHFFFAOYSA-P,,,,CCNC(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1,
+[C][C][Branch1][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2],CC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCc1ccc(C(N)=[NH2+])cc1,9.01,YGMAIAXBJLVVLI-UHFFFAOYSA-Q,,,,CC(C)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCc1ccc(C(N)=[NH2+])cc1,
+[C][S][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O-1],CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(C=O)CC(=O)[O-],9.03,VPKAZXSFIPOBPH-UHFFFAOYSA-M,,,,CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(C=O)CC(=O)[O-],
+[C][N][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][O][=O][C][=C][Branch1][N][N][C][C][N+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][N][=C][Ring1][=N][Ring2][Ring1][=N],Cn1cc(C=C2Oc3cc(O)cc(O)c3C2=O)c2c(N3CC[N+](C)CC3)ccnc21,9.03,IWIDZTFUXUSJAA-UHFFFAOYSA-N,,,,Cn1cc(C=C2Oc3cc(O)cc(O)c3C2=O)c2c(N3CC[N+](C)CC3)ccnc21,
+[C][NH1+1][C][C][N][Branch2][Ring2][#C][C][=C][N][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][#C],C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1,9.03,JIYPGFPFAVEPFX-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1,
+[C][C][=N][C][=C][Branch2][Ring1][Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring1][=C][C][NH3+1][C][=Branch1][C][=O][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring2][Ring1][Branch2],Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C[NH3+])C(=O)N(CC(=O)N(C)C)C2,9.03,PECDPZCIECMGCM-UHFFFAOYSA-O,,,,Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C[NH3+])C(=O)N(CC(=O)N(C)C)C2,
+[C][NH1+1][Branch1][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][O][C][=N][Ring2][Ring1][=Branch1],C[NH+](C)CCC(c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1,9.03,NCXHAHGMYXETMO-UHFFFAOYSA-O,,,,C[NH+](C)CCC(c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1,
+[C][C][Branch1][C][C][C][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1],CC(C)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc1ccccc1)C(=O)NC(C(=O)NCc1ccccn1)C(C)C)C(=O)NCc1ccccn1,9.04,SVFLQOLSPWURCD-UHFFFAOYSA-N,,,,CC(C)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc1ccccc1)C(=O)NC(C(=O)NCc1ccccn1)C(C)C)C(=O)NCc1ccccn1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C],NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1,9.04,ZFNCKGXGCCDDFN-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1,
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O],CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,9.04,VOXZDWNPVJITMN-UHFFFAOYSA-N,450.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL412,,
+[O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][=C][C][=N][C][=C][Ring1][=Branch1],O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1,9.04,YLHRMVRLIOIWTO-UHFFFAOYSA-N,,,CHEMBL1232082,,228855.0
+[O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][=C][C][=N][C][=C][Ring1][=Branch1],O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1,9.04,YLHRMVRLIOIWTO-UHFFFAOYSA-N,,,CHEMBL1232082,,228855.0
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH3+1][C][Branch1][C][F][=C][Ring2][Ring1][O],NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2C[NH3+])c(F)c1,9.04,TYPXEIGMGZWOGB-UHFFFAOYSA-O,,,,NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2C[NH3+])c(F)c1,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][#Branch2][Ring2][Ring1][#Branch2],O=C([O-])c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12,9.04,UXZATHOFDZQOMY-UHFFFAOYSA-M,,,,O=C([O-])c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12,
+[C][O][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring2][Ring2][Branch2],COc1ccc(S(=O)(=O)N(CC2CCC(=O)N2)CC(O)C(Cc2ccccc2)NC(=O)OC2CC3CCOC3C2)cc1,9.04,RPIALZPTIFOQGC-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CC2CCC(=O)N2)CC(O)C(Cc2ccccc2)NC(=O)OC2CC3CCOC3C2)cc1,
+[C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][Ring2][Ring1][Branch1],CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,9.04,AAJMQTLFRTZCJK-UHFFFAOYSA-N,,,CHEMBL1258904,,231754.0
+[C][C][C][Branch1][C][C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][O][O][C][C][=C][C][C][=C][C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C],CCC(C)C(NC(=O)C(OCC1=CCC=CC1)C(O)C(O)C(OCc1ccccc1)C(=O)NC(C(=O)NC)C(C)CC)C(=O)NC,9.05,RTMMTWSKHHQXQR-UHFFFAOYSA-N,23585843.0,"cid is 23585843,compound_name is (2R,3R,4R,5R)-2-(cyclohexa-1,4-dien-1-ylmethoxy)-3,4-dihydroxy-N,N'-bis[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-phenylmethoxyhexanediamide,cid_paras is 23585843,Molecular_Weight is 644.8,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 19,Exact_Mass is 644.37851463,Monoisotopic_Mass is 644.37851463,Topological_Polar_Surface_Area is 175,""Unit"":""Ų"",Heavy_Atom_Count is 46,Formal_Charge is 0,Complexity is 1040.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(C)C(NC(=O)C(OCC1=CCC=CC1)C(O)C(O)C(OCc1ccccc1)C(=O)NC(C(=O)NC)C(C)CC)C(=O)NC,
+[C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2][C][=C][Ring1][=C],COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)C(C)NC(=O)c1ccc(-c2cccc(C[NH3+])c2)cc1,9.05,XFKVLKLCLYJKNF-UHFFFAOYSA-P,,,,COC(=O)C(Cc1cccc(C(N)=[NH2+])c1)C(C)NC(=O)c1ccc(-c2cccc(C[NH3+])c2)cc1,
+[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,9.05,NVKAWKQGWWIWPM-UHFFFAOYSA-N,15.0,This molecule is a natural product found in Arabidopsis thaliana with data available.,,CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,
+[C][N][C][=N][C][=C][Ring1][Branch1][C][Branch2][Ring1][=N][O][C][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],Cn1cncc1C(OCc1nc(Cl)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1,9.05,JVWHVGIRXILXMU-UHFFFAOYSA-N,,,CHEMBL288046,,19221.0
+[C][O][C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Branch1][C][Branch1][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][Ring1][O][C][C][Ring1][=Branch2][C][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][C][O][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring2][Branch1][=C][C],COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,9.05,QFJCIRLUMZQUOT-UHFFFAOYSA-N,,,CHEMBL3560003,,
+[N][#C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=N][C][=C][Ring1][Branch1][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][C][=C][Ring2][Ring1][O],N#Cc1ccc(Cn2cncc2C[NH+]2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,9.05,JNUGFGAVPBYSHF-UHFFFAOYSA-O,,,,N#Cc1ccc(Cn2cncc2C[NH+]2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,
+[C][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][O][=O],CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,9.05,WOXKDUGGOYFFRN-UHFFFAOYSA-N,4687521.0,This molecule is a member of beta-carbolines.,CHEMBL1671905,,319666.0
+[C][C][O][C][Branch2][Ring1][Ring2][N][C][=C][Branch1][C][I][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][O][C][Branch1][C][O][C][Ring1][P][O],CC1OC(n2cc(I)c3c(N)ncnc32)C(O)C1O,9.05,NTXUAWGNGBSCRS-UHFFFAOYSA-N,,,,CC1OC(n2cc(I)c3c(N)ncnc32)C(O)C1O,
+[C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][C][C][Branch1][C][C][C],CCCCNC(=O)C(C)CC(O)C([NH3+])CC(CNC(=O)c1ccccc1OCCCOC)C(C)C,9.05,JYPXLSXKONMTFW-UHFFFAOYSA-O,,,,CCCCNC(=O)C(C)CC(O)C([NH3+])CC(CNC(=O)c1ccccc1OCCCOC)C(C)C,
+[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring2][Ring1][N][O],CC12CCC3c4ccc(O)cc4CCC3C1CC(Cc1cccc(C(N)=O)c1)C2O,9.05,RSVOVHDOLNWYER-UHFFFAOYSA-N,,,,CC12CCC3c4ccc(O)cc4CCC3C1CC(Cc1cccc(C(N)=O)c1)C2O,
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,9.05,YMARZQAQMVYCKC-UHFFFAOYSA-N,,,CHEMBL195725,,
+[C][O][C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=NH2+1][C][Ring1][=N][N][C][Branch1][C][C][=O],COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,9.05,KEQWFKGIUJHEIA-UHFFFAOYSA-N,,,,COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O,
+[C][C][N+1][C][C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][Branch2][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][=N][C][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2],CC[N+]1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,9.05,XNCLKBXLVSWYAS-UHFFFAOYSA-N,,,,CC[N+]1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,
+[C][C][C][Branch2][Ring2][Branch1][C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][NH1+1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2],CCC(CC(O)C([NH3+])C[NH+]1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2,9.05,MGQQKSSUXHKDSK-UHFFFAOYSA-P,,,,CCC(CC(O)C([NH3+])C[NH+]1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2,
+[O][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][C][C][Branch1][C][O][Branch1][=Branch2][C][C][C][C][C][NH2+1][Ring1][=Branch1][C][Ring1][O],O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCC[NH2+]2)C1,9.05,BSMCAPRUBJMWDF-UHFFFAOYSA-O,71772577.0,This molecule is an organic cation obtained by protonation of the secondary amino group of cobimetinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cobimetinib.,,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCC[NH2+]2)C1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][N][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][N],CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1,9.05,UUVZHZJBZYONMR-UHFFFAOYSA-N,,,CHEMBL2062803,,356017.0
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][Ring1][N][C][Ring1][P],CC(C)(C)OC(=O)NC1CCC(n2cnc3cnc4[nH]ccc4c32)C1,9.05,GAVWHEZXKOVIQY-UHFFFAOYSA-N,,,,CC(C)(C)OC(=O)NC1CCC(n2cnc3cnc4[nH]ccc4c32)C1,
+[N][C][=N][C][=N][C][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],Nc1ncnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,9.05,AMFDITJFBUXZQN-UHFFFAOYSA-O,21631686.0,"cid is 21631686,compound_name is (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol,cid_paras is 21631686,Molecular_Weight is 266.28,XLogP3 is -2.1,Hydrogen_Bond_Donor_Count is 6,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 266.12531439,Monoisotopic_Mass is 266.12531439,Topological_Polar_Surface_Area is 145,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 1,Complexity is 334.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,Nc1ncnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1CC(C(=O)[O-])=CC([NH3+])C1NC(C)=O,9.05,OTOZLTSLQBBOIB-UHFFFAOYSA-N,,,,CCC(CC)OC1CC(C(=O)[O-])=CC([NH3+])C1NC(C)=O,
+[C][C][O][C][C][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][#Branch1][=O],CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O,9.06,XRSYNYGEEYTXJV-UHFFFAOYSA-N,657061.0,"These molecules is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are replaced by 2-ethoxyethyl and 4-(4-fluorophenoxy)phenoxy groups. It is a potent and selective inhibitor of matrix MMP-13 (metalloproteinase-13, collagenase 3). It has a role as a matrix metalloproteinase inhibitor.",CHEMBL222002,,
+[C][C][N][C][=Branch1][C][=O][C][C][S][S][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][N][C][Branch2][Branch1][#Branch2][C][S][S][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][Ring2][Branch1][=Branch1][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][C][=Branch1][C][=O][N][Ring2][#Branch1][=Branch1],CC1NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc3c[nH]c4ccccc34)NC1=O)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N2,9.06,AIKMSOHWSGWCNX-UHFFFAOYSA-P,,,,CC1NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc3c[nH]c4ccccc34)NC1=O)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N2,
+[O][=C][Branch2][Ring2][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][N][C][C][C][C][Ring1][Branch1],O=C(C1CCCN1C(=O)CCn1c(=O)c(-c2ccccc2)nc2ccccc21)N1CCCC1,9.06,KWCKZIJGKMCYCI-UHFFFAOYSA-N,,,,O=C(C1CCCN1C(=O)CCn1c(=O)c(-c2ccccc2)nc2ccccc21)N1CCCC1,
+[C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][Branch2][Ring2][#C][N][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][NH1+1][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][O][C][N][=C][Ring2][Ring2][C][N][Ring2][Ring2][Branch2][C][Branch1][C][C][C],CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC([NH+]5CC[NH+](CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C,9.06,SXNJFOWDRLKDSF-UHFFFAOYSA-P,,,,CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC([NH+]5CC[NH+](CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C,
+[C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][NH1][Ring1][O][=N][C][Branch2][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring2][Ring2][Ring1],CCc1cc(-c2nc(O)c(C(N)=O)c(=O)[nH]2)nc(C2CCCCC2C(=O)NCc2ccc(Cl)c(Cl)c2)n1,9.06,SLGIPMWTTPZXTJ-UHFFFAOYSA-N,,,,CCc1cc(-c2nc(O)c(C(N)=O)c(=O)[nH]2)nc(C2CCCCC2C(=O)NCc2ccc(Cl)c(Cl)c2)n1,
+[O][=C][NH1][C][=N][C][C][Branch1][S][C][NH2+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=C][NH1][C][Ring2][Ring1][C][=Ring1][=C],O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,9.07,IWKXDMQDITUYRK-UHFFFAOYSA-O,,,,O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2,9.07,HNEIRZJZTYYDES-UHFFFAOYSA-N,,,,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2,
+[C][NH2+1][C][C][Branch1][C][O][C][O][C][C][C][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=C][Ring2][Ring1][Ring1],C[NH2+]C1C(O)COC2CC(CC([NH3+])C(=O)[O-])(C(=O)[O-])OC21,9.07,YUSZFKPLFIQTGF-UHFFFAOYSA-N,,,,C[NH2+]C1C(O)COC2CC(CC([NH3+])C(=O)[O-])(C(=O)[O-])OC21,
+[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][O][C][=N][C][Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][N][=C][Ring1][=C][N],CNC(=O)c1ccc(F)cc1C(C)Oc1nc(-c2cccnc2OC)cnc1N,9.07,AMLQLZSHSQNJKQ-UHFFFAOYSA-N,,,,CNC(=O)c1ccc(F)cc1C(C)Oc1nc(-c2cccnc2OC)cnc1N,
+[O][=C][Branch1][C][O-1][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2],O=C([O-])CCCCC1SCC2NC(=O)NC21,9.07,YBJHBAHKTGYVGT-UHFFFAOYSA-M,,,,O=C([O-])CCCCC1SCC2NC(=O)NC21,
+[C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][Branch1][C][O][C][#C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],COC(=O)N1CCC2C1CCCC2(O)C#Cc1cccc(C)c1,9.07,ZFPZEYHRWGMJCV-UHFFFAOYSA-N,9926832.0,This molecule has been used in trials studying the treatment of Patient Diagnosed With OCD and and Resistant to SSRI Treatment (Failed SSRI Over 12 Weeks at Appropriate Doses).,,COC(=O)N1CCC2C1CCCC2(O)C#Cc1cccc(C)c1,
+[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C][=C][N+1][C][=C][NH1][C][Ring2][Ring1][O][=Ring1][Branch1][C][=C][Ring2][Ring2][C][O][C],COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)[O-])cc4)c3)c[n+]3cc[nH]c23)cc1OC,9.07,GWMWTVZXDCPEAH-UHFFFAOYSA-N,,,,COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)[O-])cc4)c3)c[n+]3cc[nH]c23)cc1OC,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#C],NS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)s1,9.08,STOTVDLYLKWVJB-UHFFFAOYSA-N,,,,NS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)s1,
+[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][=Branch2][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1],COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12,9.08,CQOQDQWUFQDJMK-UHFFFAOYSA-N,1573.0,This molecule is a steroid. It has a role as an estrogen.,CHEMBL23576,,
+[C][C][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][O][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][N][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1],CCCCC(NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(O)C(=O)Nc1cc[nH]n1,9.08,VOLFJNSKPWWBIZ-UHFFFAOYSA-N,,,,CCCCC(NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(O)C(=O)Nc1cc[nH]n1,
+[O][=C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][#C],O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,9.08,MNDBXUUTURYVHR-UHFFFAOYSA-N,449193.0,This molecule is a selective inhibitor of phosphodiesterase-4 (PDE-4) that has unique antiinflammatory activity and is used to treat and prevent exacerbations of chronic obstructive pulmonary disease (COPD). This molecule has not been linked to significant serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.,CHEMBL193240,,
+[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][N][C][Ring1][=Branch1][=O],Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,9.08,KJHKTHWMRKYKJE-UHFFFAOYSA-N,,,,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,
+[C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][Branch2][Ring2][O][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][C][C][S][C][Ring2][Ring1][#C][Branch1][C][C][C],C=C(C)CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)COc2c(C)cc(N)cc2C)CSC1(C)C,9.08,YCDHYYBDJVMMOY-UHFFFAOYSA-N,,,,C=C(C)CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)COc2c(C)cc(N)cc2C)CSC1(C)C,
+[C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][N+1][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring2][Ring1][#C][=O],CCc1cc2c(cc1N1CCC([N+]3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,9.08,UTEUHNAZGCNFAJ-UHFFFAOYSA-N,,,,CCc1cc2c(cc1N1CCC([N+]3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,
+[O][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][C][Branch1][O][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][Ring1][N][C][C][N][Ring2][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2C[NH+]2CCC(O)C2)cc1,9.08,YBWAYLVOTDFQQI-UHFFFAOYSA-O,,,,O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2C[NH+]2CCC(O)C2)cc1,
+[C][C][C][C][C][Ring1][Ring1][Branch2][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][C][C][C][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O][Ring2][Ring2][Ring1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][Ring1],CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1C=C1,9.08,BZTPWESNRXLOHY-UHFFFAOYSA-N,,,,CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1C=C1,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,9.08,YWAYRCRFIWCXTL-UHFFFAOYSA-N,,,,CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,
+[O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][Branch1][C][Br][=C][Ring1][=N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][S][C][Ring2][Ring1][P][=C][Ring2][Ring2][Branch1],Oc1ccc2c(Cc3ccc(C[NH+]4CCCC4)c(Br)c3)c(-c3ccc(OCC[NH+]4CCCC4)cc3)sc2c1,9.090000000000002,QVDZMCVSIVITGR-UHFFFAOYSA-P,,,,Oc1ccc2c(Cc3ccc(C[NH+]4CCCC4)c(Br)c3)c(-c3ccc(OCC[NH+]4CCCC4)cc3)sc2c1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][S][C][Ring2][Ring1][N][Branch1][C][C][C],Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C,9.090000000000002,CUFQBQOBLVLKRF-UHFFFAOYSA-N,,,CHEMBL185500,,
+[N][=C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Ring1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][NH2+1][Ring1][P],N=CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)[O-])ccc2Cl)[NH2+]1,9.090000000000002,NEEBYQMGRXARQG-UHFFFAOYSA-N,,,,N=CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)[O-])ccc2Cl)[NH2+]1,
+[N][C][=N][C][=C][C][=C][Branch1][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Br][C][Branch1][C][N][=N][C][Ring1][#C][=N][Ring2][Ring1][Ring1],Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1,9.090000000000002,HGIPWJYTPOHUGK-UHFFFAOYSA-N,,,CHEMBL57531,,
+[C][C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Branch2][Ring2][Ring1][N][C],CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,9.090000000000002,VKHAHZOOUSRJNA-UHFFFAOYSA-N,4196.0,This molecule is an oxo steroid.,CHEMBL3188048,,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][=Branch2][N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=NH2+1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][C][Branch1][C][N][=O],NC(=[NH2+])NCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CCCCCCC(=O)N1CCN(c2ncnc3[nH]cnc23)CC1)C(N)=O,9.090000000000002,HDAQYTDEJISQDF-UHFFFAOYSA-T,,,,NC(=[NH2+])NCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CCCCCCC(=O)N1CCN(c2ncnc3[nH]cnc23)CC1)C(N)=O,
+[O][=C][Branch2][Ring2][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][Ring1][Branch1],O=C(C1CC(F)(F)CN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1,9.090000000000002,ZSXNPAWXICXNGZ-UHFFFAOYSA-N,,,,O=C(C1CC(F)(F)CN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1,
+[O][N+1][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O[n+]1ccc2c(-c3ccc(F)cc3F)cc(C3CC[NH2+]CC3)nc2c1-c1c(Cl)cccc1Cl,9.090000000000002,RYFQDOYLITZPFM-UHFFFAOYSA-O,,,,O[n+]1ccc2c(-c3ccc(F)cc3F)cc(C3CC[NH2+]CC3)nc2c1-c1c(Cl)cccc1Cl,
+[C][C][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][C][N][C][=N][C][Branch1][Ring1][N][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=N][Ring1][=N],CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1,9.090000000000002,AQTLNSKLZWRJEV-UHFFFAOYSA-N,,,CHEMBL2402509,,388970.0
+[O][=C][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][NH2+1][C][C][C][C][C][C][C][C][C][C][NH2+1][C][C][C][C][C][NH1][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][Ring1][O],O=c1ccc2c([nH]1)CCCC2[NH2+]CCCCCCCCCC[NH2+]C1CCCc2[nH]c(=O)ccc21,9.1,CKFAWHBPSZAYLS-UHFFFAOYSA-P,,,,O=c1ccc2c([nH]1)CCCC2[NH2+]CCCCCCCCCC[NH2+]C1CCCc2[nH]c(=O)ccc21,
+[O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][S],Oc1ccc(C2Sc3cc(O)ccc3OC2c2ccc(OCC[NH+]3CCCCC3)cc2)cc1,9.1,TWZNCTCQAGRUGQ-UHFFFAOYSA-O,,,,Oc1ccc(C2Sc3cc(O)ccc3OC2c2ccc(OCC[NH+]3CCCCC3)cc2)cc1,
+[C][C][C][=C][Branch1][C][C][N][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][Branch1][C][C][C][#N][=C][Ring1][#Branch2],CCc1c(C)nc(O)c(I)c1Oc1cccc(CCC#N)c1,9.1,WPKXJBVPICBZGY-UHFFFAOYSA-N,,,,CCc1c(C)nc(O)c(I)c1Oc1cccc(CCC#N)c1,
+[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][Branch1][C][O][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCC(O)C[NH+]1CCCCC1,9.1,WHHFZOIADLFZRX-UHFFFAOYSA-O,,,,COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCC(O)C[NH+]1CCCCC1,
+[C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][S][F][C][=C][Ring2][Ring1][#Branch1],CCCCN(C(=O)Nc1ccc(Cl)cc1)C1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C=C1,9.1,PNODITLVPYNLBK-UHFFFAOYSA-N,,,,CCCCN(C(=O)Nc1ccc(Cl)cc1)C1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C=C1,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2,9.1,HNEIRZJZTYYDES-UHFFFAOYSA-N,,,,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2,
+[C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring2][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring2][Ring2][Ring2][Ring1][P],CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cn12,9.1,GQJUPNKTYNFBRZ-UHFFFAOYSA-N,,,CHEMBL1938736,,342085.0
+[O][C][C][O][C][C][=C][C][O][C][C][Branch1][S][C][C][Ring1][=Branch1][O][C][Ring1][O][C][C][=C][C][Ring1][P][O][O][C][C][=C][C][=C][O][C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][O],OCC1OC2C=CC3OC4C(CC3OC2CC=CC1O)OC1C=CC=COC1C4O,9.1,NJSIPJARZCTOJK-UHFFFAOYSA-N,,,,OCC1OC2C=CC3OC4C(CC3OC2CC=CC1O)OC1C=CC=COC1C4O,
+[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][N][=C][Ring2][Ring1][Ring2],Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,9.1,YNJXLRWECIJSPA-UHFFFAOYSA-O,,,,Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,
+[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][C][Ring1][=N][=C][Ring1][P],Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1,9.1,GQXMJOSCBRZMKE-UHFFFAOYSA-N,,,CHEMBL492265,,
+[O][=C][Branch2][Ring2][P][C][=C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Ring1][C][C][C][NH2+1][C][C][Ring2][Ring1][O][NH2+1][Ring1][=Branch1][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1],O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CC2C[NH2+]CC1[NH2+]2)N(Cc1cccc(Cl)c1Cl)C1CC1,9.1,SXZFQYPWEANJGQ-UHFFFAOYSA-P,,,,O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CC2C[NH2+]CC1[NH2+]2)N(Cc1cccc(Cl)c1Cl)C1CC1,
+[C][C][=C][C][=C][C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=C][Branch2][Ring1][=Branch2][C][Ring1][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][F][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring2][O],Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C(C2c2ccc(OCc4ccccc4)cc2F)S(=O)(=O)CC(C)(C)C3)n1,9.1,CLEOWFBQYYBWRR-UHFFFAOYSA-N,,,CHEMBL499447,,
+[C][NH1+1][C][C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][O][Ring1][#Branch1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1,9.1,UUPPIQKPNBIUKY-UHFFFAOYSA-O,,,,C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring2][Ring1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][C][=O][C][Ring2][Ring1][O],COc1ccc2c(c1)C(=O)N(CC1(c3ccc(-c4cccnc4)cc3)NC(=O)NC1=O)C2,9.1,XMSHNXONZBWQTA-UHFFFAOYSA-N,,,,COc1ccc2c(c1)C(=O)N(CC1(c3ccc(-c4cccnc4)cc3)NC(=O)NC1=O)C2,
+[C][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][NH2+1][Ring1][S][=C][Ring2][Ring2][=Branch1],COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1,9.1,CQQMWBPWYUPVOC-UHFFFAOYSA-O,,,,COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1,
+[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N],CCOc1ccc2nc(S(N)(=O)=O)sc2c1,9.1,OUZWUKMCLIBBOG-UHFFFAOYSA-N,3295.0,"This molecule is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, a diuretic and an antiglaucoma drug. It is a member of benzothiazoles and a sulfonamide., This molecule is a sulfonamide used as diuretic and in glaucoma. It inhibits carbonic anhydrase activity in proximal renal tubules to decrease reabsorption of water, sodium, potassium, bicarbonate. Its pharmacological activity thus confers the risk for hypokalemia., This molecule is a sulfonamide and carbonic anhydrase (CA) inhibitor with diuretic and anti-glaucoma activity. In the eye, ethoxzolamide inhibits CA, thereby decreasing the secretion of aqueous humor. This may relieve intraocular pressure. Also, this agent prevents reabsorption of bicarbonate and sodium in the proximal convoluted tubule thereby producing a mild diuresis.",CHEMBL18,,
+[C][C][N][N][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][O][Ring1][=N][=C][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N],CCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCC4)no3)cnc21,9.1,WVSSDMGQAQMULY-UHFFFAOYSA-N,10455087.0,"cid is 10455087,compound_name is 1-Ethyl-5-[3-(2-Oxo-2-Pyrrolidin-1-Ylethyl)-1,2,4-Oxadiazol-5-Yl]-N-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-B]pyridin-4-Amine,cid_paras is 10455087,Molecular_Weight is 425.5,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 6,Exact_Mass is 425.21753775,Monoisotopic_Mass is 425.21753775,Topological_Polar_Surface_Area is 111,""Unit"":""Ų"",Heavy_Atom_Count is 31,Formal_Charge is 0,Complexity is 614,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCC4)no3)cnc21,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,9.1,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][=Branch1][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=C][=C][C][=N][Ring2][Ring2][Branch1],CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1,9.1,WVXNSAVVKYZVOE-UHFFFAOYSA-N,25066467.0,"This molecule is a member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent. It has a role as a tyrosine kinase inhibitor. It is a member of quinolines, a pyridinecarboxamide, a member of pyrazoles, an organofluorine compound and a member of phenylureas.",CHEMBL1738757,,
+[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][Branch1][C][F][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],O=C([O-])c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1,9.1,BLFRZPJRKJLHGU-UHFFFAOYSA-M,,,,O=C([O-])c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1,
+[C][O][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring2][Ring2][Branch2],COc1ccc(S(=O)(=O)N(CC2CCC(=O)N2)CC(O)C(Cc2ccccc2)NC(=O)OC2CC3CCOC3C2)cc1,9.1,RPIALZPTIFOQGC-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CC2CCC(=O)N2)CC(O)C(Cc2ccccc2)NC(=O)OC2CC3CCOC3C2)cc1,
+[C][C][=Branch1][C][=O][N][C][C][=Branch1][S][=N][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,9.1,PBLNJFVQMUMOJY-UHFFFAOYSA-N,,,,CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(O)C1O,
+[O][=S][=Branch1][C][=O][Branch1][Branch2][N][C][B][Branch1][C][O][O][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][N][=C][Ring1][O],O=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)nc1,9.1,HHNYNQPNDNBATH-UHFFFAOYSA-N,,,CHEMBL4094945,,
+[C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][N][=N][C][Branch1][C][Cl][=N][C][Ring1][Branch2][=C][Ring1][N][=C][Ring2][Ring1][C],CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1,9.1,MSFGWBJSNPMREF-UHFFFAOYSA-O,,,,CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,9.1,YWAYRCRFIWCXTL-UHFFFAOYSA-N,,,,CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,
+[C][N][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][C][Branch1][C][N][=N][Ring1][#C],CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1,9.1,URWCXPXBBITYLR-UHFFFAOYSA-N,,,CHEMBL3781316,,519655.0
+[N][#C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][O][C][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N],N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1,9.1,LBYBJJIMARLHMV-UHFFFAOYSA-N,,,CHEMBL3263036,,419535.0
+[NH3+1][C][C][C][C][Branch2][Ring2][S][C][N][C][=Branch1][C][=O][C][C][=C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][S],[NH3+]C1CCC(CNC(=O)C2C=CCn3c(=O)n(CCS(=O)(=O)c4ccccc4)c(=O)n32)CC1,9.11,PTMIAKQUJFKTNB-UHFFFAOYSA-O,,,,[NH3+]C1CCC(CNC(=O)C2C=CCn3c(=O)n(CCS(=O)(=O)c4ccccc4)c(=O)n32)CC1,
+[C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(O)CCCc1ccccc1)C(C)C,9.11,CVLLHRSRIKBUFF-UHFFFAOYSA-K,,,,CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CC(=O)[O-])C(O)CCCc1ccccc1)C(C)C,
+[C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,9.12,CJBJHOAVZSMMDJ-UHFFFAOYSA-N,23545473.0,"cid is 23545473,compound_name is 2-epi-Darunavir,cid_paras is 23545473,Molecular_Weight is 547.7,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 12,Exact_Mass is 547.2352217,Monoisotopic_Mass is 547.2352217,Topological_Polar_Surface_Area is 149,""Unit"":""Ų"",Heavy_Atom_Count is 38,Formal_Charge is 0,Complexity is 853.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,
+[C][N+1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N],C[N+](C)CCCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1,9.12,NUTJVGRLTKYWOU-UHFFFAOYSA-N,,,,C[N+](C)CCCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1,
+[O][=C][C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Branch1][=Branch2][C][C][=C][N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],O=C1CCc2c(-c3ccc(F)cc3F)cc(C3C=CNC=C3)cc2N1c1c(Cl)cccc1Cl,9.13,RMGSCCYEAQYJKP-UHFFFAOYSA-N,23586009.0,"cid is 23586009,compound_name is 1-(2,6-Dichlorophenyl)-5-(2,4-difluorophenyl)-7-(1,4-dihydropyridin-4-yl)-3,4-dihydroquinolin-2-one,cid_paras is 23586009,Molecular_Weight is 483.3,XLogP3 is 6.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 482.0764249,Monoisotopic_Mass is 482.0764249,Topological_Polar_Surface_Area is 32.3,""Unit"":""Ų"",Heavy_Atom_Count is 33,Formal_Charge is 0,Complexity is 757.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C1CCc2c(-c3ccc(F)cc3F)cc(C3C=CNC=C3)cc2N1c1c(Cl)cccc1Cl,
+[C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][C][C][C][Ring1][=Branch1],CCNC(=O)COc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C([NH3+])C1CCCCC1,9.13,BMHVHOJXEQTIEA-UHFFFAOYSA-O,,,,CCNC(=O)COc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C([NH3+])C1CCCCC1,
+[C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][=N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],CCC(=O)NC1c2nc(CCc3ccccc3)cn2C(CO)C(O)C1O,9.13,QLPMCDAONBPCJU-UHFFFAOYSA-N,,,,CCC(=O)NC1c2nc(CCc3ccccc3)cn2C(CO)C(O)C1O,
+[C][C][C][C][C][Ring1][Ring1][Branch2][=Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][N][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][Ring2][Ring2][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1],CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,9.13,XBFWBDXGSJKKQG-UHFFFAOYSA-N,,,,CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3cn(cc13)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][N][Ring2][Ring1][C][C][C][C][C][C][Ring1][Branch1],Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1,9.14,FMETVQKSDIOGPX-UHFFFAOYSA-N,6603792.0,"This molecule is a member of the class of pyrrolopyrimidines that is 7H-pyrrolo[2,3-d]pyrimidine substituted by amino, 4-phenoxyphenyl, and cyclopentyl groups at positions 4, 5 and 7, respectively. It is a potent inhibitor of Lck that inhibits Lck (64-509) and LckCD isoforms (IC50 of less than 1 and 2 nM, respectively). It has a role as a geroprotector and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a primary amino compound, a pyrrolopyrimidine, an aromatic amine, an aromatic ether and a member of cyclopentanes.",CHEMBL47940,,22873.0
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][Branch1][C][C][O][C][S][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][S][C][N][C][Ring2][Branch1][Branch1][=O],CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)CSC(=O)C(CCSC)NC1=O,9.14,RZHKIAMQZSMTJF-UHFFFAOYSA-O,,,,CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)CSC(=O)C(CCSC)NC1=O,
+[C][C][C][=C][Branch2][Ring2][#Branch2][N][C][=N][C][Branch1][P][O][C][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Branch1][C][F][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1][NH1][N][=Ring2][Ring1][=N],Cc1cc(Nc2nc(OC(C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)[nH]n1,9.14,NFYAORHLODKCQX-UHFFFAOYSA-N,,,,Cc1cc(Nc2nc(OC(C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)[nH]n1,
+[C][C][Branch1][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][NH2+1][C][Branch1][C][O][NH2+1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[NH2+]C(O)[NH2+]NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1,9.15,WNTVZUGGSLWHEW-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[NH2+]C(O)[NH2+]NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1,
+[C][O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][O][C][=C][Ring2][Ring1][=Branch1],COc1ccc(S(=O)(=O)N2CCCSC(C)(C)C2C(=O)NO)cc1,9.15,CYYCSKFJEOSZTF-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N2CCCSC(C)(C)C2C(=O)NO)cc1,
+[C][C][O][C][Branch2][Branch2][Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][#Branch1][Ring1][O][C][C][Branch1][Ring1][C][O][=C][C][Branch2][Branch1][=C][NH2+1][C][C][Branch1][C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][O][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Branch1][#C][NH3+1],CC1OC(OC2C(CO)OC(OC3C(CO)=CC([NH2+]C4C(C)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH3+],9.15,ZOIVMEDUTWDFOB-UHFFFAOYSA-P,,,,CC1OC(OC2C(CO)OC(OC3C(CO)=CC([NH2+]C4C(C)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH3+],
+[C][C][=N][C][Branch2][=Branch1][#Branch2][C][O][C][=C][C][=C][Branch2][Branch1][N][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][O][C][C][O][C][O][C][C][C][Ring1][Branch2][Ring1][Branch1][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring2][Branch2][=C][S][Ring2][Ring2][#C],Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC34)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1,9.15,JORVRJNILJXMMG-UHFFFAOYSA-N,,,,Cc1nc(COc2ccc(CC(NC(=O)OC3COC4OCCC34)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1,
+[C][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][N][=C][Ring2][Ring2][C],COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)c1,9.15,KYHYNSQLYDXSNK-UHFFFAOYSA-O,,,,COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)c1,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring2][Ring1][C][N][N][=C][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=C][=O],Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,9.15,AUNMZFMPIXHYCD-UHFFFAOYSA-N,,,CHEMBL1213084,,226755.0
+[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][Ring1][P][=C][Branch1][C][O][C][=C][Ring2][Ring1][#Branch2][O],CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CC[NH+](C)CC4)cc3C2)c(O)cc1O,9.15,IFRGXKKQHBVPCQ-UHFFFAOYSA-P,,,,CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CC[NH+](C)CC4)cc3C2)c(O)cc1O,
+[C][C][O][C][Branch2][Branch1][=N][O][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][N][Branch1][C][O][C][Ring2][Ring1][C][C][C][C][Ring2][Ring1][Branch2][Branch1][C][O][C][Ring2][Ring1][=C][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring2][#Branch1][O],CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,9.15,LPMXVESGRSUGHW-UHFFFAOYSA-N,4605.0,"This molecule appears as odorless, white crystals or crystalline powder as an octahydrate. Used to produce rapid digitalization in acute congestive heart failure. Also recommended in treatment of atrial or nodal paroxysmal tachycardia and atrial flutter. (EPA, 1998)",CHEMBL1720907,,
+[C][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][C][C][Ring1][Ring1],CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC1CCCCC1)C(O)C(O)C1CC1,9.15,UXIGZRQVLGFTOU-UHFFFAOYSA-N,,,CHEMBL1783187,,327653.0
+[C][C][C][C][C][C][C][C][C][C][O][S][Branch1][C][N][=Branch1][C][=O][=O],CCCCCCCCCCOS(N)(=O)=O,9.15,JBKMRMOTMJVNML-UHFFFAOYSA-N,,,CHEMBL153094,,91271.0
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NC3CCOC(C)(C)C3)cc2c1,9.15,QMSHBBGXSXAGOO-UHFFFAOYSA-N,,,,Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NC3CCOC(C)(C)C3)cc2c1,
+[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][Ring1][=N][Ring2][Ring1][C],COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12,9.15,JGRMMBRYUDVUAI-UHFFFAOYSA-N,,,CHEMBL1916113,,338646.0
+[C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][Ring2][Ring1][Ring2][Ring1][S],Cc1cnccc1-c1nc(C)c2c(C)nc3c(Cl)cc(C(F)(F)F)cc3n12,9.15,SCPJKGGAIWBYON-UHFFFAOYSA-N,,,CHEMBL1916132,,338665.0
+[N][=C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],N=CCNC(=O)C1CC(S(=O)(=O)c2ccccc2)CC1C(=O)N1CCOCC1,9.15,XITNEGQOZBCTJS-UHFFFAOYSA-N,,,,N=CCNC(=O)C1CC(S(=O)(=O)c2ccccc2)CC1C(=O)N1CCOCC1,
+[C][C][O][C][=C][C][=Branch1][#Branch1][=C][N][=C][Ring1][=Branch1][N][C][C][=Branch1][O][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][=N],CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,9.15,IIXWYSCJSQVBQM-UHFFFAOYSA-N,,,CHEMBL4303155,,
+[C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][P][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][O][S][Ring1][=C][C][=C][Ring2][Ring1][#Branch2],C[NH+](C)Cc1ccc(C2CC2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1,9.15,WIUYFJQWJMBTCE-UHFFFAOYSA-O,,,,C[NH+](C)Cc1ccc(C2CC2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1,
+[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][Cl][C][Branch1][C][O][C][C][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][=Branch1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][O][C][Cl],CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(O)CCl,9.15,BCMMCIDTCCHLHS-UHFFFAOYSA-N,,,,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(O)CCl,
+[C][NH1+1][Branch1][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1],C[NH+](C)CCC(c1ccccc1)n1cc(NC(=O)c2[nH]nc3c2CCC(C)(C)C3)cn1,9.15,XFYUTGIEFKGWND-UHFFFAOYSA-O,,,,C[NH+](C)CCC(c1ccccc1)n1cc(NC(=O)c2[nH]nc3c2CCC(C)(C)C3)cn1,
+[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][P][C][C][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][N][Branch1][C][O][C][=O][C][C][Ring2][Ring1][#Branch2],Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC(C)(CC(C)c2ncc(F)cn2)N(O)C=O)CC1,9.16,UAGAABCJKYADIR-UHFFFAOYSA-N,,,,Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC(C)(CC(C)c2ncc(F)cn2)N(O)C=O)CC1,
+[O][=C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][#C],O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,9.170000000000002,MNDBXUUTURYVHR-UHFFFAOYSA-N,449193.0,This molecule is a selective inhibitor of phosphodiesterase-4 (PDE-4) that has unique antiinflammatory activity and is used to treat and prevent exacerbations of chronic obstructive pulmonary disease (COPD). This molecule has not been linked to significant serum enzyme elevations during therapy or to instances of clinically apparent acute liver injury.,CHEMBL193240,,
+[C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][#C],Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21,9.170000000000002,FLTYDFYSVZBKOB-UHFFFAOYSA-M,,,,Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21,
+[O][=C][Branch2][Ring1][#C][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N],O=C(NC1CCCCC1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1,9.170000000000002,PMRPPULYFDNTHJ-UHFFFAOYSA-N,11627280.0,"cid is 11627280,compound_name is 3-chloro-N-[2-[[4-(2-oxopyridin-1-yl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide,cid_paras is 11627280,Molecular_Weight is 489.0,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 488.1615184,Monoisotopic_Mass is 488.1615184,Topological_Polar_Surface_Area is 94.3,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 869,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,O=C(NC1CCCCC1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1,
+[N][C][=Branch1][C][=NH2+1][N][C][C][C][C][Branch2][Branch1][Branch2][C][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][Branch2],NC(=[NH2+])N1CCCC(CNC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)[O-])Cc2ccccc2)C1,9.170000000000002,ZWJYDBRLGHLMKT-UHFFFAOYSA-N,,,,NC(=[NH2+])N1CCCC(CNC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)[O-])Cc2ccccc2)C1,
+[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],O=C(NC1c2ccccc2CC1O)C(Cc1ccccc1)CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,9.170000000000002,NNOFYWJFSHHUJW-UHFFFAOYSA-N,,,,O=C(NC1c2ccccc2CC1O)C(Cc1ccccc1)CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O][=N+1][Ring2][Ring1][Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],CC(NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c1cccc(Cl)c1,9.18,GNYWBETUYIZBHL-UHFFFAOYSA-P,,,,CC(NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c1cccc(Cl)c1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][NH1+1][Ring1][#Branch2][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,9.18,QWAXKHKRTORLEM-UHFFFAOYSA-O,,,,CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2],CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1,9.18,KKMHGEIPUCNGMV-UHFFFAOYSA-N,,,CHEMBL3327064,,426527.0
+[C][N][C][=N][C][=C][Ring1][Branch1][C][Branch1][C][NH3+1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][N][Ring1][#C][C],Cn1cncc1C([NH3+])(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,9.19,PLHJCIYEEKOWNM-UHFFFAOYSA-O,,,,Cn1cncc1C([NH3+])(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=Branch1][C][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][S][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring2][Branch1],NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1,9.19,ZXJGFVGTIKDQMI-UHFFFAOYSA-M,,,,NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1,
+[O][=C][NH1][C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring1][#C][C][=C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][NH1][Ring1][S],O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(C[NH+]3CCCCC3)ccc2[nH]1,9.19,JRWKQEATLFJZFB-UHFFFAOYSA-O,,,,O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(C[NH+]3CCCCC3)ccc2[nH]1,
+[NH3+1][C][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][N+1][=Branch1][C][=O][C][=O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N+1][=Branch1][C][=O][C][=O][N][C][Ring2][Ring1][Branch2][=O],[NH3+]CCCCC(NC(=O)C([NH3+])CO)C(=O)NCC(=O)NC(CCC[N+](=O)C=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C=O)NC1=O,9.19,MJIDSHKNKSZMBD-UHFFFAOYSA-R,,,,[NH3+]CCCCC(NC(=O)C([NH3+])CO)C(=O)NCC(=O)NC(CCC[N+](=O)C=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCC[N+](=O)C=O)NC1=O,
+[C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2],COc1cc(N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1,9.19,QQWUGDVOUVUTOY-UHFFFAOYSA-P,,,,COc1cc(N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1,
+[C][O][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring2][Ring2][Branch2],COc1ccc(S(=O)(=O)N(CC2CCC(=O)N2)CC(O)C(Cc2ccccc2)NC(=O)OC2CC3CCOC3C2)cc1,9.19,RPIALZPTIFOQGC-UHFFFAOYSA-N,,,,COc1ccc(S(=O)(=O)N(CC2CCC(=O)N2)CC(O)C(Cc2ccccc2)NC(=O)OC2CC3CCOC3C2)cc1,
+[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C],NS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1,9.21,FPCPYSKJIRSWIG-UHFFFAOYSA-N,,,CHEMBL121291,,
+[O][=C][Branch1][C][O-1][C][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][#C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Branch1][C][Br][=C][Ring2][Ring1][O],O=C([O-])Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccc3)c2)c(Br)c1,9.21,UMGUSXFHBSNVGH-UHFFFAOYSA-M,,,,O=C([O-])Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccc3)c2)c(Br)c1,
+[N][C][=Branch1][C][=NH2+1][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2][C][=C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)cc(Nc3ncccn3)c2c1,9.21,CSWQJKHBMACTGB-UHFFFAOYSA-P,,,,NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)cc(Nc3ncccn3)c2c1,
+[C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][NH2+1][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][C][N][C][Ring2][Ring2][=C][=O],CCC(C)C1NC(=O)C([NH2+]CC(O)CC(Cc2ccccc2)C(=O)NC2c3ccccc3CC2O)Cc2ccc(cc2)OCCCCCNC1=O,9.22,ZXUOAWXMXWTRGE-UHFFFAOYSA-O,,,,CCC(C)C1NC(=O)C([NH2+]CC(O)CC(Cc2ccccc2)C(=O)NC2c3ccccc3CC2O)Cc2ccc(cc2)OCCCCCNC1=O,
+[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch2],CC1(C)CCC(C)(C)c2cc(C(=O)C=Cc3ccc(C(=O)[O-])cc3)ccc21,9.22,ZXQHMEUGMCXKLO-UHFFFAOYSA-M,,,,CC1(C)CCC(C)(C)c2cc(C(=O)C=Cc3ccc(C(=O)[O-])cc3)ccc21,
+[N][#C][C][=C][C][=C][Branch2][Branch1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][S][C][Branch2][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][C][C][C][C][C][Ring1][O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring2][C],N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1,9.22,VCYQENLVFRTJIC-UHFFFAOYSA-N,,,CHEMBL2062136,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Branch1][#Branch2][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][NH1][Ring2][Ring2][#Branch2],CC(C)C(=O)c1cnc(C(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)[nH]1,9.22,RQAVEWKEUKIFLD-UHFFFAOYSA-N,,,,CC(C)C(=O)c1cnc(C(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)[nH]1,
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,9.22,YMARZQAQMVYCKC-UHFFFAOYSA-N,,,CHEMBL195725,,
+[C][C][C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][O],CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C=O)Cc1c[nH]c2ccccc12)C(C)O,9.22,QLMULAAVQAZIIO-UHFFFAOYSA-O,,,,CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C=O)Cc1c[nH]c2ccccc12)C(C)O,
+[C][C][C][C][NH1][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][Ring1][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][O][C][C][=N][N+1][=Ring2][Ring1][#C][Ring2][Ring1][O],CCCc1[nH]c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)n[n+]12,9.22,SECKRCOLJRRGGV-UHFFFAOYSA-P,,,,CCCc1[nH]c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)n[n+]12,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][=N][Ring2][Ring1][Ring2],OCC1C(O)C(O)C(O)c2nc(CNc3ccccc3)cn21,9.22,ADKWVGPRAQKVKB-UHFFFAOYSA-N,,,,OCC1C(O)C(O)C(O)c2nc(CNc3ccccc3)cn21,
+[C][C][Branch1][C][C][C][C][N][Branch2][Ring2][N][C][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)CCN(CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)S(=O)(=O)c1ccccc1,9.22,HOUHLOFMBSYNBO-UHFFFAOYSA-N,,,,CC(C)CCN(CC(O)C1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)S(=O)(=O)c1ccccc1,
+[O][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][=N][Ring2][Ring1][Ring2],OCC1C(O)C(O)C(O)c2nc(CCc3ccccc3)cn21,9.22,MLRMIFDEZCZOAE-UHFFFAOYSA-N,145785793.0,"cid is 145785793,compound_name is (5R,6R,7R,8S)-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol,cid_paras is 145785793,Molecular_Weight is 304.34,XLogP3 is -0.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 304.14230712,Monoisotopic_Mass is 304.14230712,Topological_Polar_Surface_Area is 98.7,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 364.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 4,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,OCC1C(O)C(O)C(O)c2nc(CCc3ccccc3)cn21,
+[C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][N][Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][Branch1][C][C][C],CC=CC=C(C)C=CC=C1N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C,9.22,JYCUOIARRQGYBX-UHFFFAOYSA-L,,,,CC=CC=C(C)C=CC=C1N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C,
+[C][C][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][=C][Branch2][Ring2][N][C][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1],CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,9.22,SUJUHGSWHZTSEU-UHFFFAOYSA-N,54682461.0,"This molecule is an antiretroviral protease inhibitor used in the therapy and prevention of human immunodeficiency virus (HIV) infection and the acquired immunodeficiency syndrome (AIDS). This molecule can cause transient and usually asymptomatic elevations in serum aminotransferase levels and is a rare cause of clinically apparent, acute liver injury. In coinfected patients, hepatic injury during highly active antiretroviral therapy including tipranavir may be a result of exacerbation of the underlying chronic hepatitis B or C, rather than a direct effect of the medication.",,CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,
+[C][O][C][C][C][O][C][=C][C][Branch2][Ring2][S][C][C][Branch2][Ring2][=Branch1][C][C][Branch1][C][NH3+1][C][Branch1][C][O][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#C][O][C],COCCCOc1cc(CC(CC([NH3+])C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,9.22,UXOWGYHJODZGMF-UHFFFAOYSA-O,,,,COCCCOc1cc(CC(CC([NH3+])C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,
+[C][C][C][C][Branch2][Ring2][=N][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][O-1][C][C][C][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O-1],CCCC(CC1(C(=O)NC(Cc2ncc(-c3ccccc3)o2)C(=O)[O-])CCCC1)C(=O)[O-],9.22,SFZJKCPBOHKUKC-UHFFFAOYSA-L,,,,CCCC(CC1(C(=O)NC(Cc2ncc(-c3ccccc3)o2)C(=O)[O-])CCCC1)C(=O)[O-],
+[C][O][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][F][=C][C][=C][Ring2][Ring1][Ring2][C],COc1nc(Nc2ccc(N3CC[NH2+]CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C,9.22,RZSXAGWVTKQZAS-UHFFFAOYSA-O,,,,COc1nc(Nc2ccc(N3CC[NH2+]CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C,
+[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][N][O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][C][Ring1][N][=C][Ring1][S][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C],COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC,9.22,ZATGFXTWDKIEKC-UHFFFAOYSA-N,,,CHEMBL272198,,
+[C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring2][S][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][C][=Branch1][Ring2][=C][Ring1][=C][N][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][Ring1][S][C][C][Ring2][Ring1][P],CC(C)[NH+]1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1,9.22,KXNNHYBPDFMKQK-UHFFFAOYSA-O,,,,CC(C)[NH+]1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1,
+[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][N][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][Ring2][Ring2][C],CC(C)(C)Oc1ccc(CC(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)CO)cc1,9.22,DKORZCNOWZIKDV-UHFFFAOYSA-N,,,,CC(C)(C)Oc1ccc(CC(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)CO)cc1,
+[C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring1][Ring2][N][C][C][O][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][#C],CC(C)n1cc(C(=O)c2cncc(NC3COCC3c3ccc(F)cc3)n2)c2c(N)ncnc21,9.22,YXZBQCQAYNRRFP-UHFFFAOYSA-N,,,,CC(C)n1cc(C(=O)c2cncc(NC3COCC3c3ccc(F)cc3)n2)c2c(N)ncnc21,
+[C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch2][Ring1][Ring2][C][=N][N][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring2][Ring1][P][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][#N][C][Ring1][=Branch1],CC(NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1,9.22,AGTYRXOJPORGGM-UHFFFAOYSA-N,,,,CC(NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1,
+[O][=C][Branch1][#Branch2][N][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F],O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,9.22,SUDAHWBOROXANE-UHFFFAOYSA-N,10206158.0,This molecule is an aminobenzoic acid.,CHEMBL450775,,170915.0
+[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=N][C][Branch2][Ring1][S][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][N][=N][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2],FC(F)(F)c1ccnc(Nc2cccc(-c3cccc(N4CC[NH2+]CC4)c3)n2)c1,9.22,FCPDILGNMHIWJE-UHFFFAOYSA-O,,,,FC(F)(F)c1ccnc(Nc2cccc(-c3cccc(N4CC[NH2+]CC4)c3)n2)c1,
+[C][C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][C],CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)CC,9.22,QOFFIYNNFILLNX-UHFFFAOYSA-M,,,,CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)CC,
+[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=C][C][=C][C][NH1][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][=N][N+1][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N],COc1ccc(-c2cccc3[nH]c(Nc4ccc(N5CC[NH+](C)CC5)cc4)n[n+]23)cc1,9.22,DPVQBIWIVWTDRV-UHFFFAOYSA-P,,,,COc1ccc(-c2cccc3[nH]c(Nc4ccc(N5CC[NH+](C)CC5)cc4)n[n+]23)cc1,
+[C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][O][C][=C][C][=C][C][Branch1][#C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][S],CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Oc2nc3ccccc3[nH]2)c1,9.22,YXMQIWJYPNBZJS-UHFFFAOYSA-N,,,CHEMBL3393497,,434250.0
+[C][O][C][Branch2][Ring1][=N][C][C][Branch2][Ring1][C][C][C][C][C][NH2+1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],COC(CC(CCCC[NH2+]Cc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1,9.24,SZPWYHRMRFNOHH-UHFFFAOYSA-O,,,,COC(CC(CCCC[NH2+]Cc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1,
+[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1],O=S(=O)([O-])CC[NH2+]C1CCCCC1,9.24,MKWKNSIESPFAQN-UHFFFAOYSA-N,66898.0,This molecule is an alkanesulfonic acid that is cyclohexanamine in which one of the amino hydrogens is substituted by a 2-sulfoethyl group. It is used as a buffer (pH range of 8.6-10.0) for studying pH-dependent processes in enzymology. It has a role as a Good's buffer substance. It is an alkanesulfonic acid and a secondary aliphatic amine.,,O=S(=O)([O-])CC[NH2+]C1CCCCC1,
+[C][N][N][=C][N][=C][Ring1][Branch1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=Branch1][=Branch1][=C][Ring1][N][Ring1][#Branch1][N][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1,9.24,HWGQMRYQVZSGDQ-UHFFFAOYSA-N,,,CHEMBL3765528,,517143.0
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][B][Branch1][C][O][O],CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,9.25,GXJABQQUPOEUTA-UHFFFAOYSA-N,5213527.0,This molecule is a phenylalanine derivative.,CHEMBL3559830,,
+[C][=C][C][=Branch2][Ring2][C][=C][C][=C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][Branch1][C][O][C][C][Ring2][Ring1][N][O],C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,9.26,GMRQFYUYWCNGIN-UHFFFAOYSA-N,,,,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][=N][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,9.26,CBVCZFGXHXORBI-UHFFFAOYSA-P,,,,CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[NH3+1][C][C][=C][C][=C][Branch2][Branch1][#Branch1][O][C][C][C][C][S][C][Branch2][Ring2][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][S][=N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][Ring2][Ring1][C][=N][C][=Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring2][#Branch1],[NH3+]Cc1ccc(OCCCc2sc(-c3ccc4c(c3)C(=NNc3nc5ccccc5s3)CCC4)nc2C(=O)[O-])cc1,9.26,JKMWZKPAXZBYEH-UHFFFAOYSA-N,,,,[NH3+]Cc1ccc(OCCCc2sc(-c3ccc4c(c3)C(=NNc3nc5ccccc5s3)CCC4)nc2C(=O)[O-])cc1,
+[C][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N+2][#N][C][=Branch1][C][=O][N][C][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2],CC(C)CC(NC(=O)C(Cc1ccc(C[NH3+])cc1)NC(=O)C(Cc1ccccc1)N=[N+2]#N)C(=O)NC(CCS(C)(=O)=O)Cc1ccc(C[NH3+])cc1,9.26,YBTIFGJRZOJQOT-UHFFFAOYSA-P,,,,CC(C)CC(NC(=O)C(Cc1ccc(C[NH3+])cc1)NC(=O)C(Cc1ccccc1)N=[N+2]#N)C(=O)NC(CCS(C)(=O)=O)Cc1ccc(C[NH3+])cc1,
+[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][=N][C][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,9.27,CBVCZFGXHXORBI-UHFFFAOYSA-P,,,,CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,
+[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][=C][Branch1][C][O][C][=C][Ring2][Ring1][C][O],CC(C)c1cc(C(=O)n2cc3ccccc3c2)c(O)cc1O,9.27,SHHPCFWJUUNNBB-UHFFFAOYSA-N,,,,CC(C)c1cc(C(=O)n2cc3ccccc3c2)c(O)cc1O,
+[C][C][Branch1][C][O][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][I][=C][Ring1][=Branch2],CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(I)c1,9.27,RXSZCFAPSDTELY-UHFFFAOYSA-N,,,,CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(I)c1,
+[C][C][Branch1][C][O][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][O],CC(O)C(NC(=O)c1ccc(C#Cc2ccc(C[NH+]3CCOCC3)cc2)cc1)C(=O)NO,9.27,FQYBTYFKOHPWQT-UHFFFAOYSA-O,,,,CC(O)C(NC(=O)c1ccc(C#Cc2ccc(C[NH+]3CCOCC3)cc2)cc1)C(=O)NO,
+[C][C][C][Branch1][Ring1][C][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Branch1][C][NH3+1][C][Ring1][#Branch2][N][C][Branch1][C][C][=O],CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,9.27,YWAYRCRFIWCXTL-UHFFFAOYSA-N,,,,CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O,
+[C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Ring1][#C][Ring2][Ring1][Ring1][C],CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,9.28,CCCIJQPRIXGQOE-UHFFFAOYSA-N,,,CHEMBL1713571,,
+[C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Ring1][#C][Ring2][Ring1][Ring1][C],CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,9.28,CCCIJQPRIXGQOE-UHFFFAOYSA-N,,,CHEMBL1713571,,
+[C][O][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring2][Ring1][C][Ring1][#Branch1],COCc1cc(O)cc2c1OC(c1ccc(O)cc1)C1CC(F)(F)CC21,9.28,GPFRMIHXGMVMGF-UHFFFAOYSA-N,11646228.0,"cid is 11646228,compound_name is 2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol,cid_paras is 11646228,Molecular_Weight is 362.4,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 362.13296544,Monoisotopic_Mass is 362.13296544,Topological_Polar_Surface_Area is 58.9,""Unit"":""Ų"",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 494,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,COCc1cc(O)cc2c1OC(c1ccc(O)cc1)C1CC(F)(F)CC21,
+[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][N][=C][Ring1][P][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1,9.28,XRSKAWJXBDACRF-UHFFFAOYSA-N,,,CHEMBL127944,,74906.0
+[C][C][Branch1][C][C][S][C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O],CC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)COc2c(Cl)cccc2Cl)C1C(=O)NC1c2ccccc2CC1O,9.28,XMAMZSZKRBFNLW-UHFFFAOYSA-N,,,,CC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)COc2c(Cl)cccc2Cl)C1C(=O)NC1c2ccccc2CC1O,
+[C][=C][C][C][C][Ring1][Ring1][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring2][=C][O][C][=C][C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring1][O][=N][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch2][C][N][Ring2][Ring1][=C][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[O-],9.28,LLGDPTDZOVKFDU-UHFFFAOYSA-M,,,,C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[O-],
+[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch2][Ring2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][O][C][Ring2][Ring1][O][O],Nc1ncnc2c1ncn2C1OC(CNS(=O)(=O)NC(=O)CCCCC2SCC3NC(=O)NC32)C(O)C1O,9.28,RSZBCKJLQVSFKT-UHFFFAOYSA-N,,,,Nc1ncnc2c1ncn2C1OC(CNS(=O)(=O)NC(=O)CCCCC2SCC3NC(=O)NC32)C(O)C1O,
+[C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],Cc1cc(C)c2cc1C(=O)NCCCNC(=O)CCSc1cc-2nc(N)n1,9.28,OMFBVBRFVYLRQT-UHFFFAOYSA-N,,,CHEMBL1939379,,342324.0
+[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch2][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][=C][C][=N][Ring2][Ring1][N],CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,9.28,MLDQJTXFUGDVEO-UHFFFAOYSA-N,216239.0,"This molecule is an oral multi-kinase inhibitor that is used in the therapy of advanced renal cell, liver and thyroid cancer. This molecule has been associated with a low rate of transient elevations in serum aminotransferase levels during therapy that are generally mild and asymptomatic. This molecule has also been linked to rare instances of clinically apparent liver injury which can be severe and even fatal.",CHEMBL1336,,
+[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][Branch1][C][O][C][Branch1][Branch1][C][Ring2][Ring1][Ring1][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][Ring1][N],Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)[NH+](CC2CC2)CCC314,9.28,WIYUZYBFCWCCQJ-UHFFFAOYSA-O,,,,Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)[NH+](CC2CC2)CCC314,
+[C][O][C][=C][C][Branch2][Ring2][O][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][S][O][C][C][C][NH1+1][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][P][Cl],COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CC[NH+](C)CC4)c(OC)cc23)c(Cl)cc1Cl,9.28,UBPYILGKFZZVDX-UHFFFAOYSA-P,,,,COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CC[NH+](C)CC4)c(OC)cc23)c(Cl)cc1Cl,
+[O][=C][Branch1][Ring1][N][O][C][Branch2][Ring1][#C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][C][O][C][C][Ring2][Ring1][Branch2],O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1,9.28,ROSNVSQTEGHUKU-UHFFFAOYSA-N,3342298.0,This molecule has been used in trials studying the treatment of Hepatitis C and Chronic Hepatitis C Virus Infection.,CHEMBL440498,,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][O][C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][P],CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCC[NH+]3CCCCC3)cc2)cc1,9.29,NJVFOFMHUJJIMB-UHFFFAOYSA-O,,,,CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCC[NH+]3CCCCC3)cc2)cc1,
+[C][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],CC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)C(CC(=O)N(CC(=O)N(C)C)C(C)c1ccccc1)Cc1csc(N)n1,9.3,OXJHMLABLLIRCI-UHFFFAOYSA-N,,,,CC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)C(CC(=O)N(CC(=O)N(C)C)C(C)c1ccccc1)Cc1csc(N)n1,
+[C][C][C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C][C][=N][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2],CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,9.3,BNRNXUUZRGQAQC-UHFFFAOYSA-O,,,,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,
+[C][C][Branch1][C][C][C][C][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][#C][C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][N][=O],CC(C)CC(NC(=O)C(C)NC(=O)CC(O)C(COCc1ccc(Br)cc1)NC(=O)C(NC(=O)c1ccccn1)C(C)C)C(N)=O,9.3,QXHNYZQKWOKULQ-UHFFFAOYSA-N,,,,CC(C)CC(NC(=O)C(C)NC(=O)CC(O)C(COCc1ccc(Br)cc1)NC(=O)C(NC(=O)c1ccccn1)C(C)C)C(N)=O,
+[C][C][C][NH1+1][Branch2][Ring2][N][C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][S][C],CC1C[NH+](CCOc2ccc(C3Oc4ccc(O)cc4SC3c3ccc(O)cc3)cc2)CC1C,9.3,COJFASLRENZFLP-UHFFFAOYSA-O,,,,CC1C[NH+](CCOc2ccc(C3Oc4ccc(O)cc4SC3c3ccc(O)cc3)cc2)CC1C,
+[C][C][C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],CCCCC(CO)NC(=O)OC(Cc1ccccc1)C(C)C,9.3,DMUUZNPEPPEVEI-UHFFFAOYSA-N,23586136.0,"cid is 23586136,compound_name is [(2R)-3-methyl-1-phenylbutan-2-yl] N-[(2S)-1-hydroxyhexan-2-yl]carbamate,cid_paras is 23586136,Molecular_Weight is 307.4,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 10,Exact_Mass is 307.21474379,Monoisotopic_Mass is 307.21474379,Topological_Polar_Surface_Area is 58.6,""Unit"":""Ų"",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 301.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 2,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCC(CO)NC(=O)OC(Cc1ccccc1)C(C)C,
+[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][N][=C][Branch1][Ring1][N][C][N][=C][C][Ring1][Branch2][=C][Ring1][N][=C][Ring2][Ring1][Ring1],CC[NH+](CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1,9.3,YGLITMMDQOZAHY-UHFFFAOYSA-O,,,,CC[NH+](CC)CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1,
+[C][N+1][C][C][N][Branch2][Branch1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][N][N][=C][Branch1][P][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring2][C][C][Ring2][Ring2][Branch1],C[N+]1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1,9.3,ZDTVKOHVMWFBIT-UHFFFAOYSA-N,,,,C[N+]1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1,
+[C][NH1+1][Branch1][C][C][C][C][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][=Branch1][N+1][=Branch1][C][=O][O-1],C[NH+](C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],9.3,HPLNQCPCUACXLM-UHFFFAOYSA-P,155570127.0,"cid is 155570127,compound_name is [(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-4-ium-1-yl]benzoyl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]-dimethylazanium,cid_paras is 155570127,Molecular_Weight is 815.4,XLogP3 is 9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 15,Exact_Mass is 814.2737887,Monoisotopic_Mass is 814.2737887,Topological_Polar_Surface_Area is 167,""Unit"":""Ų"",Heavy_Atom_Count is 56,Formal_Charge is 2,Complexity is 1320,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C[NH+](C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],
+[C][NH2+1][C][C][Branch1][C][O][C][O][C][C][C][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=C][Ring2][Ring1][Ring1],C[NH2+]C1C(O)COC2CC(CC([NH3+])C(=O)[O-])(C(=O)[O-])OC21,9.3,YUSZFKPLFIQTGF-UHFFFAOYSA-N,,,,C[NH2+]C1C(O)COC2CC(CC([NH3+])C(=O)[O-])(C(=O)[O-])OC21,
+[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][O][C],COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC,9.3,WUBFAXNVDMCVIO-UHFFFAOYSA-N,24757938.0,"cid is 24757938,compound_name is N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide,cid_paras is 24757938,Molecular_Weight is 484.9,XLogP3 is 6.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 484.1189848,Monoisotopic_Mass is 484.1189848,Topological_Polar_Surface_Area is 69.7,""Unit"":""Ų"",Heavy_Atom_Count is 35,Formal_Charge is 0,Complexity is 702.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL429743,,166614.0
+[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][N][=C][Ring2][Ring1][Ring2],Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,9.3,JZLAJYOZJKREKH-UHFFFAOYSA-O,,,,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1,
+[O][=C][Branch1][C][O-1][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1],O=C([O-])CCC(NC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)[O-])C(=O)[O-],9.3,GUNPTUQXZIVQBT-UHFFFAOYSA-K,,,,O=C([O-])CCC(NC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)[O-])C(=O)[O-],
+[N][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][N][O][C][=C][C][Branch1][S][O][C][C][NH1][N][=C][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][P][Cl][=C][Ring2][Ring1][#Branch2],N=Cc1cc(Cl)cc(Oc2cc(OCc3[nH]nc4ncccc34)ccc2Cl)c1,9.3,GLPOXBRZRKARJJ-UHFFFAOYSA-N,,,,N=Cc1cc(Cl)cc(Oc2cc(OCc3[nH]nc4ncccc34)ccc2Cl)c1,
+[C][NH2+1][C][C][Branch1][C][O][C][O][C][C][C][Branch1][O][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Ring1][=C][Ring2][Ring1][Ring1],C[NH2+]C1C(O)COC2CC(CC([NH3+])C(=O)[O-])(C(=O)[O-])OC21,9.3,YUSZFKPLFIQTGF-UHFFFAOYSA-N,,,,C[NH2+]C1C(O)COC2CC(CC([NH3+])C(=O)[O-])(C(=O)[O-])OC21,
+[C][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][N][C][=N][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][P][Branch1][C][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][=C][N][=C][Ring1][P][Ring2][Ring1][Ring2],Cc1ccc2n[nH]cc2c1C=Cn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21,9.3,UNPSONVHRMUXFE-UHFFFAOYSA-N,,,,Cc1ccc2n[nH]cc2c1C=Cn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][C][Branch1][O][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][Ring1][N][C][Branch1][C][F][=C][Ring2][Ring1][#C],CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c(F)c1,9.3,YIHPFOJBRPDMES-UHFFFAOYSA-N,,,CHEMBL591955,,211316.0
+[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][Branch1][C][NH3+1][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][F][=C][Ring1][Branch2][C][N+1][Ring1][#C][C][C][Ring2][Ring1][#Branch1],COc1cc2c(cc1OC)C1CC([NH3+])C(c3cccc(CF)c3)C[N+]1CC2,9.3,ZCCRQXFYAMXDPO-UHFFFAOYSA-O,,,,COc1cc2c(cc1OC)C1CC([NH3+])C(c3cccc(CF)c3)C[N+]1CC2,
+[C][C][=C][C][=C][Branch2][Branch1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][N],Cc1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(CCc2ccccc2)NC(=O)C([NH3+])CCc2ccccc2)cc1,9.3,GHNMGCXFOUDURA-UHFFFAOYSA-O,,,,Cc1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(CCc2ccccc2)NC(=O)C([NH3+])CCc2ccccc2)cc1,
+[C][C][C][=C][NH1][C][=N][C][=N][C][Branch2][Ring1][P][N][C][C][C][Branch1][C][NH3+1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C][=C][Ring2][Ring1][O][Ring2][Ring1][Branch2],CCc1c[nH]c2ncnc(N3CCC([NH3+])(CNC(=O)c4ccc(F)cc4F)C3)c12,9.3,MOZRQQTUYAYCQT-UHFFFAOYSA-O,,,,CCc1c[nH]c2ncnc(N3CCC([NH3+])(CNC(=O)c4ccc(F)cc4F)C3)c12,
+[C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,9.3,YMARZQAQMVYCKC-UHFFFAOYSA-N,,,CHEMBL195725,,
+[C][=C][C][Branch1][C][O][C][C][=Branch2][Branch1][C][=C][C][=C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][#C][C][Branch1][C][O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring2][Ring2][Ring2][O],C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CC#CC(O)C23CC4CC(CC(C4)C2)C3)CC1O,9.3,RDOXAQMJPJCGHT-UHFFFAOYSA-N,,,,C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CC#CC(O)C23CC4CC(CC(C4)C2)C3)CC1O,
+[C][NH1+1][C][C][N][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=C][Cl][C][C][Ring2][Ring2][=Branch1],C[NH+]1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1,9.3,PVTLJXXAPWJMAT-UHFFFAOYSA-O,,,,C[NH+]1CCN(C(=O)C(CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)[O-])C(C)C)C(C)C,9.3,FAXGPCHRFPCXOO-UHFFFAOYSA-M,24916841.0,This molecule is a pentapeptide and a monocarboxylic acid anion. It is a conjugate base of a pepstatin A.,,CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)[O-])C(C)C)C(C)C,
+[C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccccc1)C(=O)[O-],9.3,VGGGPCQERPFHOB-UHFFFAOYSA-N,3238.0,This molecule is a peptide.,CHEMBL1161364,,
+[C][C][=C][N][Branch2][Ring2][=N][C][C][C][C][N][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][#C][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#C][=O],Cc1cn(C2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,9.3,IDMZBDJWQBWWLK-UHFFFAOYSA-N,,,,Cc1cn(C2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,